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  1. Computational Linguistics in the Netherlands 2007 : Selected papers from the eighteenth CLIN meeting (CLIN 2007)

    NARCIS (Netherlands)

    Verberne, Suzan; Halteren, Hans van; Coppen, Peter-Arno

    2008-01-01

    This book contains a selection of the papers presented at the eighteenth edition of the Computational Linguistics in the Netherlands (CLIN) conference. The 18th CLIN edition took place at the Radboud University Nijmegen on December 7th, 2007. It was organized by the Language and Speech group at the

  2. Computational Linguistics in the Netherlands 2007 : Selected papers from the eighteenth CLIN meeting (CLIN 2007)

    NARCIS (Netherlands)

    Verberne, Suzan; Halteren, Hans van; Coppen, Peter-Arno

    This book contains a selection of the papers presented at the eighteenth edition of the Computational Linguistics in the Netherlands (CLIN) conference. The 18th CLIN edition took place at the Radboud University Nijmegen on December 7th, 2007. It was organized by the Language and Speech group at the

  3. PubChem

    Data.gov (United States)

    U.S. Department of Health & Human Services — PubChem contains the chemical structures of small organic molecules and information on their biological activities. PubChem includes substance information, compound...

  4. ChemIDplus

    Data.gov (United States)

    U.S. Department of Health & Human Services — Chemical database is a dictionary of over 400,000 chemicals (names, synonyms, and structures). ChemIDplus includes links to NLM and other databases and resources,...

  5. Calculation of k(Q(clin),Q(msr) ) (f(clin),f(msr) ) for several small detectors and for two linear accelerators using Monte Carlo simulations.

    Science.gov (United States)

    Francescon, P; Cora, S; Satariano, N

    2011-12-01

    The scope of this study was to determine a complete set of correction factors for several detectors in static small photon fields for two linear accelerators (linacs) and for several detectors. Measurements for Monte Carlo (MC) commissioning were performed for two linacs, Siemens Primus and Elekta Synergy. After having determined the source parameters that best fit the measurements of field specific output factors, profiles, and tissue-phantom ratio, the generalized version of the classical beam quality correction factor for static small fields, k(Q(clin),Q(msr) ) (f(clin),f(msr) ), were determined for several types of detectors by using the egs_chamber Monte Carlo user code which can accurately reproduce the geometry and the material composition of the detector. The influence of many parameters (energy and radial FWHM of the electron beam source, field dimensions, type of accelerator) on the value of k(Q(clin),Q(msr) ) (f(clin),f(msr) ) was evaluated. Moreover, a MC analysis of the parameters that influence the change of k(Q(clin),Q(msr) ) (f(clin),f(msr) ) as a function of field dimension was performed. A detailed analysis of uncertainties related to the measurements of the field specific output factor and to the Monte Carlo calculation of k(Q(clin),Q(msr) ) (f(clin),f(msr) ) was done. The simulations demonstrated that the correction factor k(Q(clin),Q(msr) ) (f(clin),f(msr) ) can be considered independent from the quality beam factor Q in the range 0.68  ±  0.01 for all the detectors analyzed. The k(Q(clin),Q(msr) ) (f(clin),f(msr) ) of PTW 60012 and EDGE diodes can be assumed dependent only on the field size, for fields down to 0.5 × 0.5 cm². The microLion, and the microchambers, instead, must be used with some caution because they exhibit a slight dependence on the radial FWHM of the electron source, and therefore, a correction factor only dependent on field size can be used for fields ≥ 0.75 × 0.75 and ≥ 1.0 × 1.0 cm², respectively. The

  6. Recommendation on mean molar activity coefficients and single ion activity coefficients of solutions for calibration of ion-selective electrodes for sodium, potassium and calcium determination (Reprinted from J Clin Chem Clin Biochem)

    NARCIS (Netherlands)

    Burnett, RW; Covington, AK; FoghAndersen, N; Kulpmann, WR; Maas, AHJ; MullerPlathe, O; SiggaardAndersen, O; VanKessel, A; Wimberley, PD; Zijlstra, WG

    1997-01-01

    In principle, flame photometry measures substance concentration, and ion-selective electrodes (ISEs) measure ion activity. However, the situation regarding the comparison of results from the two techniques when applied to blood plasma is complex. The problem can be approached experimentally from the

  7. ChemSpell Web Service API

    Data.gov (United States)

    U.S. Department of Health & Human Services — The ChemSpell Web Service API provides chemical name spell checking and chemical name synonym look-up. ChemSpell contains more than 1.3 million chemical names...

  8. Depth Profiles Using ChemCam

    Science.gov (United States)

    Cousin, A.; Maurice, S.; Berger, G.; Forni, O.; Gasnault, O.; Wiens, R.

    2011-03-01

    ChemCam, which is in part of the MSL payload, uses the LIBS technique to investigate the martian surface. The capabilities of ChemCam for the depth profile have to be understood, as ChemCam will shoot several targets which can have alteration coating.

  9. ClinData Express – A Metadata Driven Clinical Research Data Management System for Secondary Use of Clinical Data

    OpenAIRE

    Li, Zuofeng; Wen, Jingran; Zhang, Xiaoyan; Wu, Chunxiao; Li, Zuogao; Liu, Lei

    2012-01-01

    Aim to ease the secondary use of clinical data in clinical research, we introduce a metadata driven web-based clinical data management system named ClinData Express. ClinData Express is made up of two parts: 1) m-designer, a standalone software for metadata definition; 2) a web based data warehouse system for data management. With ClinData Express, what the researchers need to do is to define the metadata and data model in the m-designer. The web interface for data collection and specific dat...

  10. PubChem atom environments.

    Science.gov (United States)

    Hähnke, Volker D; Bolton, Evan E; Bryant, Stephen H

    2015-01-01

    Atom environments and fragments find wide-spread use in chemical information and cheminformatics. They are the basis of prediction models, an integral part in similarity searching, and employed in structure search techniques. Most of these methods were developed and evaluated on the relatively small sets of chemical structures available at the time. An analysis of fragment distributions representative of most known chemical structures was published in the 1970s using the Chemical Abstracts Service data system. More recently, advances in automated synthesis of chemicals allow millions of chemicals to be synthesized by a single organization. In addition, open chemical databases are readily available containing tens of millions of chemical structures from a multitude of data sources, including chemical vendors, patents, and the scientific literature, making it possible for scientists to readily access most known chemical structures. With this availability of information, one can now address interesting questions, such as: what chemical fragments are known today? How do these fragments compare to earlier studies? How unique are chemical fragments found in chemical structures? For our analysis, after hydrogen suppression, atoms were characterized by atomic number, formal charge, implicit hydrogen count, explicit degree (number of neighbors), valence (bond order sum), and aromaticity. Bonds were differentiated as single, double, triple or aromatic bonds. Atom environments were created in a circular manner focused on a central atom with radii from 0 (atom types) up to 3 (representative of ECFP_6 fragments). In total, combining atom types and atom environments that include up to three spheres of nearest neighbors, our investigation identified 28,462,319 unique fragments in the 46 million structures found in the PubChem Compound database as of January 2013. We could identify several factors inflating the number of environments involving transition metals, with many

  11. Experimental determination of field factors (\\Omega _{{{Q}_{\\text{clin}}},{{Q}_{\\text{msr}}}}^{{{f}_{\\text{clin}}},{{f}_{\\text{msr}}}} ) for small radiotherapy beams using the daisy chain correction method

    Science.gov (United States)

    Lárraga-Gutiérrez, José Manuel

    2015-08-01

    Recently, Alfonso et al proposed a new formalism for the dosimetry of small and non-standard fields. The proposed new formalism is strongly based on the calculation of detector-specific beam correction factors by Monte Carlo simulation methods, which accounts for the difference in the response of the detector between the small and the machine specific reference field. The correct calculation of the detector-specific beam correction factors demands an accurate knowledge of the linear accelerator, detector geometry and composition materials. The present work shows that the field factors in water may be determined experimentally using the daisy chain correction method down to a field size of 1 cm  ×  1 cm for a specific set of detectors. The detectors studied were: three mini-ionization chambers (PTW-31014, PTW-31006, IBA-CC01), three silicon-based diodes (PTW-60018, IBA-SFD and IBA-PFD) and one synthetic diamond detector (PTW-60019). Monte Carlo simulations and experimental measurements were performed for a 6 MV photon beam at 10 cm depth in water with a source-to-axis distance of 100 cm. The results show that the differences between the experimental and Monte Carlo calculated field factors are less than 0.5%—with the exception of the IBA-PFD—for field sizes between 1.5 cm  ×  1.5 cm and 5 cm  ×  5 cm. For the 1 cm  ×  1 cm field size, the differences are within 2%. By using the daisy chain correction method, it is possible to determine measured field factors in water. The results suggest that the daisy chain correction method is not suitable for measurements performed with the IBA-PFD detector. The latter is due to the presence of tungsten powder in the detector encapsulation material. The use of Monte Carlo calculated k{{Q\\text{clin}},{{Q}\\text{msr}}}{{f\\text{clin}},{{f}\\text{msr}}} is encouraged for field sizes less than or equal to 1 cm  ×  1 cm for the dosimeters used in this work.

  12. Comment on 'Enhancement in the production of nucleating clusters due to dimethylamine and large uncertainties in the thermochemistry of amine-enhanced nucleation' by Nadykto et al., Chem. Phys. Lett. 609 (2014) 42-49

    Science.gov (United States)

    Kupiainen-Määttä, Oona; Henschel, Henning; Kurtén, Theo; Loukonen, Ville; Olenius, Tinja; Paasonen, Pauli; Vehkamäki, Hanna

    2015-03-01

    We comment on a study by Nadykto et al. recently published in this journal. Earlier work from our group has been misrepresented in this study, and we feel that the claims made need to be amended. Also the analysis of Nadykto et al. concerning the implications of their own density functional calculations is incomplete. We present cluster formation simulations allowing more conclusions to be drawn from their data, and also compare them to recent experimental results not cited in their work.

  13. Comment on 'Enhancement in the production of nucleating clusters due to dimethylamine and large uncertainties in the thermochemistry of amine-enhanced nucleation' by Nadykto et al., Chem. Phys. Lett., 609, 42-49 (2014)

    CERN Document Server

    Kupiainen-Määttä, Oona; Kurtén, Theo; Loukonen, Ville; Olenius, Tinja; Paasonen, Pauli; Vehkamäki, Hanna

    2014-01-01

    We comment on a study by Nadykto et al. recently published in this journal. Earlier work from our group has been misrepresented in this study, and we feel that the claims made need to be amended. Also the analysis of Nadykto et al. concerning the implications of their own density functional calculations is incomplete. We present cluster formation simulations allowing more conclusions to be drawn from their data, and also compare them to recent experimental results not cited in their work.

  14. CHEM2D-OPP: A New Linearized Gas-Phased Ozone Photochemistry Parameterization for HIih-Altitude NWP and Climate Models

    Science.gov (United States)

    2006-01-01

    oxygen losses, through re- actions involving the NOx, ClOx, HOx, and BrOx families and long-lived constituents. The spatial and temporal dis- tributions... clima - www.atmos-chem-phys.net/6/4943/2006/ Atmos. Chem. Phys., 6, 4943–4972, 2006 4968 J. P. McCormack et al.: CHEM2D-OPP linearized ozone

  15. ClinData Express--a metadata driven clinical research data management system for secondary use of clinical data.

    Science.gov (United States)

    Li, Zuofeng; Wen, Jingran; Zhang, Xiaoyan; Wu, Chunxiao; Li, Zuogao; Liu, Lei

    2012-01-01

    Aim to ease the secondary use of clinical data in clinical research, we introduce a metadata driven web-based clinical data management system named ClinData Express. ClinData Express is made up of two parts: 1) m-designer, a standalone software for metadata definition; 2) a web based data warehouse system for data management. With ClinData Express, what the researchers need to do is to define the metadata and data model in the m-designer. The web interface for data collection and specific database for data storage will be automatically generated. The standards used in the system and the data export modular make sure of the data reuse. The system has been tested on seven disease-data collection in Chinese and one form from dbGap. The flexibility of system makes its great potential usage in clinical research. The system is available at http://code.google.com/p/clindataexpress.

  16. PubChem Power User Gateway (PUG)

    Data.gov (United States)

    U.S. Department of Health & Human Services — PUG provides access to PubChem services via a programmatic interface. Users may download data, initiate chemical structure searches, standardize chemical structures...

  17. ChemFlow, chemometrics using Galaxy

    OpenAIRE

    Rossard, Virginie; Boulet, Jean Claude; Gogé, Fabien; Latrille, Eric; Roger, Jean-Michel

    2016-01-01

    Infrared spectroscopy is widely used in academic research and industry as simple, fast, cheap and safe measurement tool. The infrared data are displayed as spectra, and chemometric is a science which aims at extracting informations from spectra. We are developing a comprehensive package which contains (1) a MOOC broadcasted in september 2016; (2) a chemometric tool, named ChemFlow, which is an application of Galaxy; and (3) a spectral database. We will focus on ChemFlow. The required specifi...

  18. Exploiting PubChem for Virtual Screening

    Science.gov (United States)

    Xie, Xiang-Qun

    2011-01-01

    Importance of the field PubChem is a public molecular information repository, a scientific showcase of the NIH Roadmap Initiative. The PubChem database holds over 27 million records of unique chemical structures of compounds (CID) derived from nearly 70 million substance depositions (SID), and contains more than 449,000 bioassay records with over thousands of in vitro biochemical and cell-based screening bioassays established, with targeting more than 7000 proteins and genes linking to over 1.8 million of substances. Areas covered in this review This review builds on recent PubChem-related computational chemistry research reported by other authors while providing readers with an overview of the PubChem database, focusing on its increasing role in cheminformatics, virtual screening and toxicity prediction modeling. What the reader will gain These publicly available datasets in PubChem provide great opportunities for scientists to perform cheminformatics and virtual screening research for computer-aided drug design. However, the high volume and complexity of the datasets, in particular the bioassay-associated false positives/negatives and highly imbalanced datasets in PubChem, also creates major challenges. Several approaches regarding the modeling of PubChem datasets and development of virtual screening models for bioactivity and toxicity predictions are also reviewed. Take home message Novel data-mining cheminformatics tools and virtual screening algorithms are being developed and used to retrieve, annotate and analyze the large-scale and highly complex PubChem biological screening data for drug design. PMID:21691435

  19. PubChemSR: A search and retrieval tool for PubChem

    Directory of Open Access Journals (Sweden)

    Wild David J

    2008-05-01

    Full Text Available Abstract Background Recent years have seen an explosion in the amount of publicly available chemical and related biological information. A significant step has been the emergence of PubChem, which contains property information for millions of chemical structures, and acts as a repository of compounds and bioassay screening data for the NIH Roadmap. There is a strong need for tools designed for scientists that permit easy download and use of these data. We present one such tool, PubChemSR. Implementation PubChemSR (Search and Retrieve is a freely available desktop application written for Windows using Microsoft .NET that is designed to assist scientists in search, retrieval and organization of chemical and biological data from the PubChem database. It employs SOAP web services made available by NCBI for extraction of information from PubChem. Results and Discussion The program supports a wide range of searching techniques, including queries based on assay or compound keywords and chemical substructures. Results can be examined individually or downloaded and exported in batch for use in other programs such as Microsoft Excel. We believe that PubChemSR makes it straightforward for researchers to utilize the chemical, biological and screening data available in PubChem. We present several examples of how it can be used.

  20. "CHEM"opera for Chemistry Education

    Science.gov (United States)

    Chung, Yong Hee

    2013-01-01

    "CHEM"opera is an opera blended with demonstrations of chemical reactions. It has been produced and performed twice by chemistry undergraduate students at Hallym University in South Korea. It aims to demonstrate interesting chemical reactions to chemistry students, children and the public and to facilitate their understanding of the role…

  1. "CHEM"opera for Chemistry Education

    Science.gov (United States)

    Chung, Yong Hee

    2013-01-01

    "CHEM"opera is an opera blended with demonstrations of chemical reactions. It has been produced and performed twice by chemistry undergraduate students at Hallym University in South Korea. It aims to demonstrate interesting chemical reactions to chemistry students, children and the public and to facilitate their understanding of the role…

  2. A History of ChemMatters Magazine

    Science.gov (United States)

    Tinnesand, Michael J.

    2007-01-01

    ChemMatters, the chemistry magazine published since 1983, has always provided interesting topics for chemistry students. The American Chemical Society publishes the magazine and many well-known authors like Isaac Asimov, Glen Seaborg and Derek Davenport have contributed to the magazine and the magazine has succeeded in its goal of demystifying…

  3. A History of ChemMatters Magazine

    Science.gov (United States)

    Tinnesand, Michael J.

    2007-01-01

    ChemMatters, the chemistry magazine published since 1983, has always provided interesting topics for chemistry students. The American Chemical Society publishes the magazine and many well-known authors like Isaac Asimov, Glen Seaborg and Derek Davenport have contributed to the magazine and the magazine has succeeded in its goal of demystifying…

  4. The Best of Chem 13 News

    Science.gov (United States)

    Thorsen, Kathy

    1999-07-01

    This column is designed to give JCE readers a few highlights from Chem 13 News, a monthly publication for chemistry educators from the University of Waterloo in Ontario, Canada, and provides annotations describing a particular activity or a variety of sources from which new and creative ideas can be extracted.

  5. NCBI的ClinVar数据库及其在基因检测医学中的应用

    Institute of Scientific and Technical Information of China (English)

    白晋伟

    2014-01-01

    为加速人们理解基因序列变异与疾病表型之间的关系,美国国家生物技术信息中心(NCBI)与2012年底宣布启动ClinVar公共、免费数据库,本文旨在向国内研究者介绍ClinVar数据库产生的背景、内容和在基因检测医学研究中的应用,以促进国内研究工作者充分利用此数据库资源、开展转化医学信息学研究。

  6. PubChem3D: Similar conformers

    Directory of Open Access Journals (Sweden)

    Bolton Evan E

    2011-05-01

    Full Text Available Abstract Background PubChem is a free and open public resource for the biological activities of small molecules. With many tens of millions of both chemical structures and biological test results, PubChem is a sizeable system with an uneven degree of available information. Some chemical structures in PubChem include a great deal of biological annotation, while others have little to none. To help users, PubChem pre-computes "neighboring" relationships to relate similar chemical structures, which may have similar biological function. In this work, we introduce a "Similar Conformers" neighboring relationship to identify compounds with similar 3-D shape and similar 3-D orientation of functional groups typically used to define pharmacophore features. Results The first two diverse 3-D conformers of 26.1 million PubChem Compound records were compared to each other, using a shape Tanimoto (ST of 0.8 or greater and a color Tanimoto (CT of 0.5 or greater, yielding 8.16 billion conformer neighbor pairs and 6.62 billion compound neighbor pairs, with an average of 253 "Similar Conformers" compound neighbors per compound. Comparing the 3-D neighboring relationship to the corresponding 2-D neighboring relationship ("Similar Compounds" for molecules such as caffeine, aspirin, and morphine, one finds unique sets of related chemical structures, providing additional significant biological annotation. The PubChem 3-D neighboring relationship is also shown to be able to group a set of non-steroidal anti-inflammatory drugs (NSAIDs, despite limited PubChem 2-D similarity. In a study of 4,218 chemical structures of biomedical interest, consisting of many known drugs, using more diverse conformers per compound results in more 3-D compound neighbors per compound; however, the overlap of the compound neighbor lists per conformer also increasingly resemble each other, being 38% identical at three conformers and 68% at ten conformers. Perhaps surprising is that the average

  7. Restoration of AMPTE/CHEM Data

    Science.gov (United States)

    Vandegriff, J.

    2006-12-01

    The highest time resolution digital data for the Charge-Energy-Mass (CHEM) Spectrometer instrument on the Active Magnetospheric Particle Explorers (AMPTE) mission has been restored and made available online at http://sd-www.jhuapl.edu/AMPTE. During the period 1984 to the beginning of 1989, CHEM measured the mass and charge-state compositions as well as the energy spectra and pitch-angle distributions of all major ions from H through Fe with energies from 0.3 to 300 keV/charge. The data cadence is less than one minute. With the spacecraft in a low inclination orbit passing through the magnetopause and well into the magnetosphere, many samplings of the ring-current were made. The data itself consist of so-called PHA (pulse height analysis) events, in which the energy per charge, time of flight, and total energy are measured for each particle. The original Fortran software for calculating fluxes from the PHA events has been ported from VMS to modern Unix Fortran compilers. The CHEM data will be very useful in conjunction with the upcoming Radiation Belt Storm Probe (RBSP) mission, which is part of NASA's Living With a Star (LWS) initiative, and this restoration effort was funded through the LWS Targeted Research and Technology (TR&T) program.

  8. Aplicacion del simulador ChemCAD[TM] en la ensenanza en carreras de ingenieria

    National Research Council Canada - National Science Library

    Toselli, Luis A; Guerrero, Monica P; Monesterolo, Vanina M; Beltran, Romina A

    2009-01-01

    .... Se analiza la utilizacion dada al software ChemCAD[TM] y sus modulos CC-Therm[TM] y CC-Batch[TM] durante mas de una decada en catedras del ciclo superior de las carreras de ingenieria que imparte la Facultad, en especial en ingenieria quimica...

  9. Building the EarthChem System for Advanced Data Management in Igneous Geochemistry

    Science.gov (United States)

    Lehnert, K.; Walker, J. D.; Carlson, R. W.; Hofmann, A. W.; Sarbas, B.

    2004-12-01

    Several mature databases of geochemical analyses for igneous rocks are now available over the Internet. The existence of these databases has revolutionized access to data for researchers and students allowing them to extract data sets customized to their specific problem from global data compilations with their desktop computer within a few minutes. Three of the database efforts - PetDB, GEOROC, and NAVDAT - have initiated a collaborative effort called EarthChem to create better and more advanced and integrated data management for igneous geochemistry. The EarthChem web site (http://www.earthchem.org/) serves as a portal to the three databases and information related to EarthChem activities. EarthChem participants agreed to establish a dialog to minimize duplication of effort and share useful tools and approaches. To initiate this dialog, a workshop was run by EarthChem in October, 2003 to discuss cyberinfrastructure needs in igneous geochemistry (workshop report available at the EarthChem site). EarthChem ran an information booth with database and visualization demonstrations at the Fall 2003 AGU meeting (and will have one in 2004) and participated in the May 2003 GERM meeting in Lyon, France where we provided the newly established Publishers' Round Table a list of minimum standards of data reporting to ease the assimilation of data into the databases. Aspects of these suggestions already have been incorporated into new data policies at Geochimica et Cosmochimica Acta and Chemical Geology (Goldstein et al. 2004), and are under study by the Geological Society of America. EarthChem presented its objectives and activities to the Solid Earth Sciences community at the Annual GSA Meeting 2003 (Lehnert et al, 2003). Future plans for EarthChem include expanding the types and amounts of data available from a single portal, giving researchers, faculty, students, and the general public the ability to search, visualize, and download geochemical and geochronological data for a

  10. ChemXSeer Digital Library Gaussian Search

    CERN Document Server

    Lahiri, Shibamouli; Nangia, Shikha; Mitra, Prasenjit; Giles, C Lee; Mueller, Karl T

    2011-01-01

    We report on the Gaussian file search system designed as part of the ChemXSeer digital library. Gaussian files are produced by the Gaussian software [4], a software package used for calculating molecular electronic structure and properties. The output files are semi-structured, allowing relatively easy access to the Gaussian attributes and metadata. Our system is currently capable of searching Gaussian documents using a boolean combination of atoms (chemical elements) and attributes. We have also implemented a faceted browsing feature on three important Gaussian attribute types - Basis Set, Job Type and Method Used. The faceted browsing feature enables a user to view and process a smaller, filtered subset of documents.

  11. Aircrew/Groundcrew Life Support Systems Research. Volume 2. CLIN 0002 Task Order Requirements

    Science.gov (United States)

    1993-07-01

    T. Webb, Dr. Lisa F. Weinstein, and Ms. Janet F. Wiegman . The author cross-reference in Part D allows the reader to find thw task report...exposures. B.13.2 Accomplishments The results of this effort are described in the following technical report. Wiegman JF, McLean SA, Olson RM, Pilmanis AA...Acquisition of physiological data during G-induced loss of consciousness (G-LOC). AL-TP-1992-0053. 1993:12pp. [T.O. 243 Wiegman JF, McLean SA, Olson RM

  12. The PubChem chemical structure sketcher

    Directory of Open Access Journals (Sweden)

    Ihlenfeldt Wolf D

    2009-12-01

    Full Text Available Abstract PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for interactive sketching of chemical query structures. Web-enabled chemical structure sketchers are not new, being in existence for years; however, solutions available rely on complex technology like Java applets or platform-dependent plug-ins. Due to general policy and support incident rate considerations, Java-based or platform-specific sketchers cannot be deployed as a part of public NCBI Web services. Our solution: a chemical structure sketching tool based exclusively on CGI server processing, client-side JavaScript functions, and image sequence streaming. The PubChem structure editor does not require the presence of any specific runtime support libraries or browser configurations on the client. It is completely platform-independent and verified to work on all major Web browsers, including older ones without support for Web2.0 JavaScript objects.

  13. ConfChem Conference on Flipped Classroom: Spring 2014 ConfChem Virtual Poster Session

    Science.gov (United States)

    Belford, Robert E.; Stoltzfus, Matthew; Houseknecht, Justin B.

    2015-01-01

    This communication describes the virtual poster session of the Flipped Classroom online ConfChem conference that was hosted by the ACS CHED Committee on Computers in Chemical Education (CCCE) from May 9 to June 12, 2014. During the conference's online discussions, it became evident that multiple participants who were not presenting papers had been…

  14. Air Quality Modeling and Forecasting over the United States Using WRF-Chem

    Science.gov (United States)

    Boxe, C.; Hafsa, U.; Blue, S.; Emmanuel, S.; Griffith, E.; Moore, J.; Tam, J.; Khan, I.; Cai, Z.; Bocolod, B.; Zhao, J.; Ahsan, S.; Gurung, D.; Tang, N.; Bartholomew, J.; Rafi, R.; Caltenco, K.; Rivas, M.; Ditta, H.; Alawlaqi, H.; Rowley, N.; Khatim, F.; Ketema, N.; Strothers, J.; Diallo, I.; Owens, C.; Radosavljevic, J.; Austin, S. A.; Johnson, L. P.; Zavala-Gutierrez, R.; Breary, N.; Saint-Hilaire, D.; Skeete, D.; Stock, J.; Salako, O.

    2016-12-01

    WRF-Chem is the Weather Research and Forecasting (WRF) model coupled with Chemistry. The model simulates the emission, transport, mixing, and chemical transformation of trace gases and aerosols simultaneously with the meteorology. The model is used for investigation of regional-scale air quality, field program analysis, and cloud-scale interactions between clouds and chemistry. The development of WRF-Chem is a collaborative effort among the community led by NOAA/ESRL scientists. The Official WRF-Chem web page is located at the NOAA web site. Our model development is closely linked with both NOAA/ESRL and DOE/PNNL efforts. Description of PNNL WRF-Chem model development is located at the PNNL web site as well as the PNNL Aerosol Modeling Testbed. High school and undergraduate students, representative of academic institutions throughout USA's Tri-State Area (New York, New Jersey, Connecticut), set up WRF-Chem on CUNY CSI's High Performance Computing Center. Students learned the back-end coding that governs WRF-Chems structure and the front-end coding that displays visually specified weather simulations and forecasts. Students also investigated the impact, to select baseline simulations/forecasts, due to the reaction, NO2 + OH + M → HOONO + M (k = 9.2 × 10-12 cm3 molecule-1 s-1, Mollner et al. 2010). The reaction of OH and NO2 to form gaseous nitric acid (HONO2) is among the most influential and in atmospheric chemistry. Till a few years prior, its rate coefficient remained poorly determined under tropospheric conditions because of difficulties in making laboratory measurements at 760 torr. These activities fosters student coding competencies and deep insights into weather forecast and air quality.

  15. Drosophila chem mutations disrupt epithelial polarity in Drosophila embryos

    Directory of Open Access Journals (Sweden)

    José M. Zamudio-Arroyo

    2016-12-01

    Full Text Available Drosophila embryogenesis has proven to be an extremely powerful system for developmental gene discovery and characterization. We isolated five new EMS-induced alleles that do not complement the l(3R5G83 lethal line isolated in the Nüsslein-Volhard and Wieschaus screens. We have named this locus chem. Lethality of the new alleles as homozygous zygotic mutants is not completely penetrant, and they have an extended phenocritical period. Like the original allele, a fraction of mutant embryos die with cuticular defects, notably head involution and dorsal closure defects. Embryonic defects are much more extreme in germline clones, where the majority of mutant embryos die during embryogenesis and do not form cuticle, implying a strong chem maternal contribution. chem mutations genetically interact with mutations in cytoskeletal genes (arm and with mutations in the epithelial polarity genes coracle, crumbs, and yurt. chem mutants dorsal open defects are similar to those present in yurt mutants, and, likewise, they have epithelial polarity defects. chem1 and chem3 mutations suppress yurt3, and chem3 mutants suppress crumbs1 mutations. In contrast, chem1 and coracle2 mutations enhance each other. Compared to controls, in chem mutants in embryonic lateral epithelia Crumbs expression is mislocalized and reduced, Coracle is increased and mislocalized basally at embryonic stages 13–14, then reduced at stage 16. Arm expression has a similar pattern but levels are reduced.

  16. Engineering Analysis in the Chem-E-Car Competition

    Science.gov (United States)

    Lewis, Randy S.; Moshfeghian, Aliakbar; Madihally, Sundararajan V.

    2006-01-01

    The AIChE Chem-E-Car competition provides students an opportunity to demonstrate their design and teamwork skills. Engineering analysis is not required at the national competition and is often not applied. This work describes an engineering analysis of a Chem-E-Car to predict the distance traveled by the car. Engineering analysis is advantageous…

  17. PubChem BioAssay: 2017 update

    Science.gov (United States)

    Wang, Yanli; Bryant, Stephen H.; Cheng, Tiejun; Wang, Jiyao; Gindulyte, Asta; Shoemaker, Benjamin A.; Thiessen, Paul A.; He, Siqian; Zhang, Jian

    2017-01-01

    PubChem's BioAssay database (https://pubchem.ncbi.nlm.nih.gov) has served as a public repository for small-molecule and RNAi screening data since 2004 providing open access of its data content to the community. PubChem accepts data submission from worldwide researchers at academia, industry and government agencies. PubChem also collaborates with other chemical biology database stakeholders with data exchange. With over a decade's development effort, it becomes an important information resource supporting drug discovery and chemical biology research. To facilitate data discovery, PubChem is integrated with all other databases at NCBI. In this work, we provide an update for the PubChem BioAssay database describing several recent development including added sources of research data, redesigned BioAssay record page, new BioAssay classification browser and new features in the Upload system facilitating data sharing. PMID:27899599

  18. clin et restauration de la population de truites lacustres (Salmo trutta lacustris L. du lac de Constance

    Directory of Open Access Journals (Sweden)

    RUHLÉ C.

    1990-10-01

    Full Text Available Le déclin de la population de truites migratrices du lac de Constance a débuté vers 1950 quand un barrage a été construit sur le Rhin, affluent principal de ce lac, coupant ainsi l'accès aux plus importantes frayères. Ceci a suffi de prétexte pour renoncer à une longueur de capture garantissant la reproduction naturelle. Par la suite, la population en train de diminuer a servi de justification pour des déversements importants de truites arc-en-ciel. Un désintérêt croissant pour le maintien de frayères dans les affluents secondaires a, finalement, contribué à la baisse des captures de 12.000 kg à 3.000 kg entre 1950 et 1980.Les mesures réalisées au cours des dernières années pour restaurer la population de truites lacustres ont du succès. Il s'agit surtout de : — la détermination d'une nouvelle longueur de capture ainsi que de périodes de protection respectant la reproduction des truites migrant à longue et à courte distance,— l'élevage de stocks de géniteurs, — les déversements forcés et effectués surtout en affluents (au lieu du lac,— l'interdiction d'immersions de truites arc-en-ciel,— l'abolition de barrages. Le succès se manifeste par un nombre croissant de truites observées frayant dans les affluents ainsi que par des captures de plus en plus nombreuses faites par la pêche professionnelle.

  19. ChemPreview: an augmented reality-based molecular interface.

    Science.gov (United States)

    Zheng, Min; Waller, Mark P

    2017-05-01

    Human computer interfaces make computational science more comprehensible and impactful. Complex 3D structures such as proteins or DNA are magnified by digital representations and displayed on two-dimensional monitors. Augmented reality has recently opened another door to access the virtual three-dimensional world. Herein, we present an augmented reality application called ChemPreview with the potential to manipulate bio-molecular structures at an atomistic level. ChemPreview is available at https://github.com/wallerlab/chem-preview/releases, and is built on top of the Meta 1 platform https://www.metavision.com/. ChemPreview can be used to interact with a protein in an intuitive way using natural hand gestures, thereby making it appealing to computational chemists or structural biologists. The ability to manipulate atoms in real world could eventually provide new and more efficient ways of extracting structural knowledge, or designing new molecules in silico. Copyright © 2017 Elsevier Inc. All rights reserved.

  20. Aerosol-stratocumulus Interactions over the Southeast Pacific: A Process Study Using WRF-Chem

    Science.gov (United States)

    Qiu, Y.; Chen, G.; Wang, W. C.; Liao, H.; Chen, J. P.; Xue, H.

    2015-12-01

    The recent WRF study by Chen et al. (2015) showed that the shortwave radiative forcing by the stratocumulus over the southeast Pacific (SEP) is much enhanced by anthropogenic aerosols from South America. Here we further investigate the aerosol-stratocumulus interactions on the process level using the WRF-Chem model which explicitly simulates the aerosol emissions and formations. Two cloud microphysics schemes are used: the widely-applied Lin scheme and the physics-based two-moment scheme used in Chen et al. (2015). The simulations with the Lin scheme captured some observed features of aerosols (e.g., aerosol mass and optical depth decreases westward along 20°S) and key aerosol-cloud microphysics interactions (e.g., more cloud droplet numbers near the coast). However, biases were also noticed, such as the overestimation of cloud droplet number near the coast, and the underestimation of aerosol concentration over the remote ocean. These could be caused by the inadequacy in cloud process parameterization, such as a lack of aerosol recycling from rain droplets in coupling with chemistry and microphysical modules (Saide et al, 2012). The two-moment scheme that explicitly addresses these processes is expected to minimize the biases. Detailed investigations of the cloud microphysics processes using the two schemes, and, to the extent possible, comparisons with observations will be presented and discussed. Chen, G.-X., W.-C. Wang, and J.-P. Chen, 2015: Aerosol-stratocumulus-radiation interactions over Southeast Pacific. J. Atmos. Sci., 72, 2612-2621. Saide, P. E. (and 16 co-authors), 2012: Evaluating WRF-Chem aerosol indirect effects in Southeast Pacific marine stratocumulus during VOCALS-REx, Atmos. Chem. Phys., 12, 3045-3064.

  1. EarthChem: Next Developments to Meet New Demands (Invited)

    Science.gov (United States)

    Lehnert, K. A.; Walker, D.; Block, K. A.; Ash, J. M.; Chan, C.

    2009-12-01

    EarthChem is a community-driven effort to facilitate the discovery, access, and preservation of geochemical data to support research and enable new and better science. After its first 4 years of development, EarthChem has established itself as a leading community resource that offers to its users a range of data services comprising: the EarthChem Portal as a central access point to geochemical data in federated databases with tools for data discovery, data access, and data analysis; the Geochemical Resource Library that serves as a repository for user-submitted data and features an online submission tool and a searchable metadata catalog; topical data collections such as the Deep Lithosphere Dataset that are developed and maintained by EarthChem; and GEOCHRON, a system for easy population and access of geochronology and thermochronology data. Growing demands for user-based data contributions, long-term data archiving, interoperability, and expanded data coverage will be addressed in EarthChem’s next development phase, during which EarthChem will enhance its information technology infrastructure, create new digital content, expand partnerships, and continue to promote the implementation of more open and standardized data reporting in geochemistry. Large emphasis will be placed on the development of services that help investigators to organize and manage their data in a way that submission of the data and metadata to EarthChem becomes effortless, seamless, and comprehensive, and that also facilitates the publication of data. The new EarthChem Repository will provide data storage and stewardship for the widest range of geochemical data sets and data collections, with tools for data submission and a data publication service that will allow users to obtain Digital Object Identifier for Scientific Primary Data (STD-DOI) to make their submitted data citable as publications. These applications are expected to ensure more efficient and timely growth of the data

  2. Understanding chemical and facies variability in the Murray Formation, Gale crater, from ChemCam data

    Science.gov (United States)

    Rivera-Hernandez, Frances; Mangold, Nicolas; Sumner, Dawn Y.; Nachon, Marion; Wiens, Roger C.; Maurice, Sylvestre; Forni, Olivier; Frydenvang, Jens; Newsom, Horton; Dehouck, Erwin; Payre, Valerie

    2017-04-01

    The primary goal of the Mars Science Laboratory (MSL) mission is to determine if habitable environments existed on Mars [1]. To evaluate the potential for habitability, reconstructing the transport and depositional history of the sedimentary rocks at Gale Crater relies on the accurate interpretation of changes in depositional facies. This study uses ChemCam data to identify and characterize chemical variations that may be due to grain size and possibly facies changes within the Murray formation, a fluvio-lacustrine unit in Gale Crater dominated by interbedded mudstones and fine-grained sandstones [1]. These analyses compliment current efforts by APXS and ChemCam in reconstructing a chemostratigraphic record for the Curiosity rover traverse [e.g.,2,3]. Textural analyses from images taken by the Mars Hand Lens Imager (MAHLI), and the ChemCam Remote Micro Imager (RMI), and ChemCam chemical data were used to exclude targets with resolvable diagenetic features. Remaining targets were analyzed for chemical heterogeneity using the Gini Index (G), where G=0 indicates no point-to-point chemical variation and G=1 for a completely heterogeneous target [4]. Sandstones with grains larger than the laser beam diameter ( 0.3-0.5 mm; medium sand) typically have G>0.25 [4]. Hence, heterogeneity in composition among closely spaced points on a single target may reflect variations in mineralogy among individual sand grains or concentrations of grains. In contrast, homogeneous rocks may have homogeneous grain compositions or only contain grains smaller than sand. Thus, even when the presence of sand grains cannot be demonstrated from images, their presence can be inferred using the Gini Index. Preliminary analyses from sols 1400-1500 suggest that the abundances of FeOT, SiO2, Al2O3, and TiO2 do not vary significantly in individual rock targets (G0.1). Most variations between targets are likely associated with resolvable diagenetic features [e.g.,5,6]. However, Murray bedrock targets

  3. ChemAND - a system health monitor for plant chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Turner, C.W.; Mitchel, G.R.; Tosello, G.; Balakrishnan, P.V.; McKay, G.; Thompson, M. [Atomic Energy of Canada Limited, Chalk River, Ontario (Canada); Dundar, Y.; Bergeron, M.; Laporte, R. [Hydro-Quebec, Groupe Chimie, Centrale Nucleaire Gentilly-2, Gentilly, Quebec (Canada)

    2001-03-01

    Effective management of plant systems throughout their lifetime requires much more than data acquisition and display - it requires that the plant's system health be continually monitored and managed. AECL has developed a System Health Monitor called ChemAND for CANDU plant chemistry. ChemAND, a Chemistry ANalysis and Diagnostic system, monitors key chemistry parameters in the heat transport system, moderator-cover gas, annulus gas, and the steam cycle during full-power operation. These parameters can be used as inputs to models that calculate the effect of current plant operating conditions on the present and future health of the system. Chemistry data from each of the systems are extracted on a regular basis from the plant's Historical Data Server and are sorted according to function, e.g., indicators for condenser in-leakage, air in-leakage, heavy water leakage into the annulus gas, fuel failure, etc. Each parameter is conveniently displayed and is trended along with its alarm limits. ChemAND currently includes two analytical models developed for the balance-of-plant. The first model, ChemSolv, calculates crevice chemistry conditions in the steam generator (SG) from either the SG blowdown chemistry conditions or from a simulated condenser leak. This information can be used by plant staff to evaluate the susceptibility of the SG tubes to crevice corrosion. ChemSolv also calculates chemistry conditions throughout the steam-cycle system as determined by the transport of volatile species such as ammonia, hydrazine, morpholine, and oxygen. The second model, SLUDGE, calculates the deposit loading and distribution in the SG as a function of time, based on concentrations of corrosion product in the final feedwater for both normal and start-up conditions. Operations personnel can use this information to predict where to inspect and when to clean. (author)

  4. Application of distance correction to ChemCam laser-induced breakdown spectroscopy measurements

    Science.gov (United States)

    Mezzacappa, A.; Melikechi, N.; Cousin, A.; Wiens, R. C.; Lasue, J.; Clegg, S. M.; Tokar, R.; Bender, S.; Lanza, N. L.; Maurice, S.; Berger, G.; Forni, O.; Gasnault, O.; Dyar, M. D.; Boucher, T.; Lewin, E.; Fabre, C.

    2016-06-01

    Laser-induced breakdown spectroscopy (LIBS) provides chemical information from atomic, ionic, and molecular emissions from which geochemical composition can be deciphered. Analysis of LIBS spectra in cases where targets are observed at different distances, as is the case for the ChemCam instrument on the Mars rover Curiosity, which performs analyses at distances between 2 and 7.4 m is not a simple task. In our previous work we showed that spectral distance correction based on a proxy spectroscopic standard created from first-shot dust observations on Mars targets ameliorates the distance bias in multivariate-based elemental-composition predictions of laboratory data. In this work, we correct an expanded set of neutral and ionic spectral emissions for distance bias in the ChemCam data set. By using and testing different selection criteria to generate multiple proxy standards, we find a correction that minimizes the difference in spectral intensity measured at two different distances and increases spectral reproducibility. When the quantitative performance of distance correction is assessed, there is improvement for SiO2, Al2O3, CaO, FeOT, Na2O, K2O, that is, for most of the major rock forming elements, and for the total major-element weight percent predicted. However, for MgO the method does not provide improvements while for TiO2, it yields inconsistent results. In addition, we have observed that many emission lines do not behave consistently with distance, evidenced from laboratory analogue measurements and ChemCam data. This limits the effectiveness of the method.

  5. ChemCalc: a building block for tomorrow's chemical infrastructure.

    Science.gov (United States)

    Patiny, Luc; Borel, Alain

    2013-05-24

    Web services, as an aspect of cloud computing, are becoming an important part of the general IT infrastructure, and scientific computing is no exception to this trend. We propose a simple approach to develop chemical Web services, through which servers could expose the essential data manipulation functionality that students and researchers need for chemical calculations. These services return their results as JSON (JavaScript Object Notation) objects, which facilitates their use for Web applications. The ChemCalc project http://www.chemcalc.org demonstrates this approach: we present three Web services related with mass spectrometry, namely isotopic distribution simulation, peptide fragmentation simulation, and molecular formula determination. We also developed a complete Web application based on these three Web services, taking advantage of modern HTML5 and JavaScript libraries (ChemDoodle and jQuery).

  6. Chemical Demilitarization Assembled Chemical Weapons Alternatives (Chem Demil-ACWA)

    Science.gov (United States)

    2015-12-01

    access machines , two (2) rocket cutting and shearing lines, two (2) neutralization system sampling stations, and three (3) Supercritical Water Oxidation...Selected Acquisition Report (SAR) RCS: DD-A&T(Q&A)823-243 Chemical Demilitarization-Assembled Chemical Weapons Alternatives (Chem Demil-ACWA) As...Abbreviations for MDAP Programs Acq O&M - Acquisition-Related Operations and Maintenance ACAT - Acquisition Category ADM - Acquisition Decision

  7. ChemCam analysis of Martian fine dust

    Science.gov (United States)

    Lasue, Jeremie; Mangold, Nicolas; Cousin, Agnes; Meslin, Pierre-Yves; Wiens, Roger; Gasnault, Olivier; Rapin, William; Schroder, Susanne; Ollila, Ann; Fabre, Cécile; Berger, Gilles; Le Mouélic, Stéphane; Dehouck, Erwin; Forni, Olivier; Maurice, Sylvestre; Anderson, Ryan; Bridges, Nathan; Clark, Benton; Clegg, Samuel; d'Uston, Claude; Goetz, Walter; Johnson, Jeffrey R.; Lanza, Nina; Madsen, Morten; Melikechi, Noureddine; Newsom, Horton; Sautter, Violaine; Martin-Torres, Javier; Zorzano, Maria-Paz; MSL Science Team

    2016-10-01

    In this work, we examine the chemical composition of dust observed by the Chemistry Camera (ChemCam) instrument onboard the Mars Science Laboratory (MSL) rover at Gale Crater. The Laser Induced Breakdown Spectroscopy technique analyses samples without preparation, which allows detection of the elemental composition of surface deposits. Mars aeolian fine dust (soils encountered at Gale crater. The composition is also similar to the soils and fine dust measured by APXS for the elements common to both instruments. The minor elements quantified by ChemCam (Ba, Sr, Rb, Li, Mn, Cr) are within the range of soil surveys, but we see a higher concentration of Li than in other types of remotely characterized targets. Sulfur is possibly detected at the ChemCam limit of detection. Hydrogen is clearly identified, indicating that this fine dust is a contributor to the H content of the martian soils, as also detected by the SAM and CheMin instruments, and provides constraints as to which fraction of the Martian surface is hydrated and altered. In conclusion, the finest fraction of dust particles on the surface of Mars contains hydrated components mixed intimately within the fine aeolian dust fraction, suggesting that this dust likely originates from mechanical weathering of altered grains.

  8. The Potassic Sedimentary Rocks in Gale Crater, Mars, as Seen by ChemCam Onboard Curiosity.

    Science.gov (United States)

    Le Deit, Laetitia; Mangold, Nicolas; Forni, Olivier; Cousin, Agnes; Lasue, Jeremie; Schröder, Susanne; Wiens, Roger C.; Sumner, Dawn Y.; Fabre, Cecile; Stack, Katherine M.; Anderson, Ryan; Blaney, Diana L.; Clegg, Samuel M.; Dromart, Gilles; Fisk, Martin; Gasnault, Olivier; Grotzinger, John P.; Gupta, Sanjeev; Lanza, Nina; Le Mouélic, Stephane; Maurice, Sylvestre; McLennan, Scott M.; Meslin, Pierre-Yves; Nachon, Marion; Newsom, Horton E.; Payre, Valerie; Rapin, William; Rice, Melissa; Sautter, Violaine; Treiman, Alan H.

    2016-01-01

    The Mars Science Laboratory rover Curiosity encountered potassium-rich clastic sedimentary rocks at two sites in Gale Crater, the waypoints Cooperstown and Kimberley. These rocks include several distinct meters-thick sedimentary outcrops ranging from fine sandstone to conglomerate, interpreted to record an ancient fluvial or fluvio-deltaic depositional system (Grotzinger et al., 2015). From ChemCam LIBS chemical analyses, this suite of sedimentary rocks has an overall mean K2O abundance that is more than five times higher than that of the average Martian crust. The combined analysis of ChemCam data with stratigraphic and geographic locations reveals that the mean K2O abundance increases upward through the stratigraphic section. Chemical analyses across each unit can be represented as mixtures of several distinct chemical components, i.e. mineral phases, including K-bearing minerals, mafic silicates, Fe-oxides, and Fe-hydroxide/oxyhydroxides. Possible K-bearing minerals include alkali feldspar (including anorthoclase and sanidine) and K-bearing phyllosilicate such as illite. Mixtures of different source rocks, including a potassium-rich rock located on the rim and walls of Gale Crater are the likely origin of observed chemical variations within each unit. Physical sorting may have also played a role in the enrichment in K in the Kimberley formation. The occurrence of these potassic sedimentary rocks provides additional evidence for the chemical diversity of the crust exposed at Gale Crater.

  9. Engaging Organic Chemistry Students Using ChemDraw for iPad

    Science.gov (United States)

    Morsch, Layne A.; Lewis, Michael

    2015-01-01

    Drawing structures, mechanisms, and syntheses is a vital part of success in organic chemistry courses. ChemDraw for iPad has been used to increase classroom experiences in the preparation of high quality chemical drawings. The embedded Flick-to-Share allows for simple, real-time exchange of ChemDraw documents. ChemDraw for iPad also allows…

  10. Engaging Organic Chemistry Students Using ChemDraw for iPad

    Science.gov (United States)

    Morsch, Layne A.; Lewis, Michael

    2015-01-01

    Drawing structures, mechanisms, and syntheses is a vital part of success in organic chemistry courses. ChemDraw for iPad has been used to increase classroom experiences in the preparation of high quality chemical drawings. The embedded Flick-to-Share allows for simple, real-time exchange of ChemDraw documents. ChemDraw for iPad also allows…

  11. Optimising exercise training in prevention and treatment of diastolic heart failure (OptimEx-CLIN): rationale and design of a prospective, randomised, controlled trial.

    Science.gov (United States)

    Suchy, Christiane; Massen, Lilian; Rognmo, Oivind; Van Craenenbroeck, Emeline M; Beckers, Paul; Kraigher-Krainer, Elisabeth; Linke, Axel; Adams, Volker; Wisløff, Ulrik; Pieske, Burkert; Halle, Martin

    2014-11-01

    Heart failure with preserved left ventricular ejection fraction (HFpEF) currently affects more than seven million Europeans and is the only cardiovascular disease increasing in prevalence and incidence. No pharmacological agent has yet been shown to improve symptoms or prognosis. The most promising way to improve pathophysiology and deprived exercise-tolerance in HFpEF patients seems to be exercise training, but the optimal approach and dose of exercise is still unknown. The major objective of the optimising exercise training in prevention and treatment of diastolic heart failure study (OptimEx-CLIN) is to define the optimal dose of exercise training in patients with HFpEF. In order to optimise adherence, supervision and economic aspects of exercise training a novel telemedical approach will be introduced and investigated. In a prospective randomised multi-centre study, 180 patients with stable symptomatic HFpEF will be randomised (1:1:1) to moderate intensity continuous training, high intensity interval training, or a control group. The training intervention includes three months supervised followed by nine months of telemedically monitored home-based training. The primary endpoint is change in exercise capacity, defined as change in peak oxygen uptake (VO2peak) after three months, assessed by cardiopulmonary exercise testing. Secondary endpoints include diastolic filling pressure (E/e') and further echocardiographic and cardiopulmonary exercise testing (CPX) parameters, biomarkers, quality of life and endothelial function. Training sessions and physical activity will be monitored and documented throughout the study with accelerometers and heart rate monitors developed on a telemedical platform for the OptimEx-CLIN study. Inclusion of patients started in July 2014, first results are expected in 2017. © Authors 2014 Reprints and permissions: sagepub.co.uk/journalsPermissions.nav.

  12. Biophotonic imaging: lighting the way for chem/bio detection

    Science.gov (United States)

    Ripp, Steven; Jegier, Patricia; Lopes, Nicholas

    2009-05-01

    Biophotonic imaging is a versatile and powerful tool, that when combined with living microbial bioreporters, can be applied in diagnostic technologies for sensitive, nondestructive, real-time monitoring of chemical and biological targets. Bioreporters, consisting of bacteria as well as the viruses (bacteriophage) that infect them, can be genetically engineered to emit visible light upon interaction with a specific chemical or biological entity. By interfacing these bioreporters with imaging cameras or miniaturized integrated circuit microluminometers, fully standalone detection units are formed that can be deployed for intelligent distributed multi-target chem/bio monitoring.

  13. ChemCloud: Chemical e-Science Information Cloud

    CERN Document Server

    Todor, Alexandru; Heineke, Stephan

    2010-01-01

    Our Chemical e-Science Information Cloud (ChemCloud) - a Semantic Web based eScience infrastructure - integrates and automates a multitude of databases, tools and services in the domain of chemistry, pharmacy and bio-chemistry available at the Fachinformationszentrum Chemie (FIZ Chemie), at the Freie Universitaet Berlin (FUB), and on the public Web. Based on the approach of the W3C Linked Open Data initiative and the W3C Semantic Web technologies for ontologies and rules it semantically links and integrates knowledge from our W3C HCLS knowledge base hosted at the FUB, our multi-domain knowledge base DBpedia (Deutschland) implemented at FUB, which is extracted from Wikipedia (De) providing a public semantic resource for chemistry, and our well-established databases at FIZ Chemie such as ChemInform for organic reaction data, InfoTherm the leading source for thermophysical data, Chemisches Zentralblatt, the complete chemistry knowledge from 1830 to 1969, and ChemgaPedia the largest and most frequented e-Learning...

  14. Implementing Marine Organic Aerosols Into the GEOS-Chem Model

    Science.gov (United States)

    Johnson, Matthew S.

    2015-01-01

    Marine-sourced organic aerosols (MOA) have been shown to play an important role in tropospheric chemistry by impacting surface mass, cloud condensation nuclei, and ice nuclei concentrations over remote marine and coastal regions. In this work, an online marine primary organic aerosol emission parameterization, designed to be used for both global and regional models, was implemented into the GEOS-Chem model. The implemented emission scheme improved the large under-prediction of organic aerosol concentrations in clean marine regions (normalized mean bias decreases from -79% when using the default settings to -12% when marine organic aerosols are added). Model predictions were also in good agreement (correlation coefficient of 0.62 and normalized mean bias of -36%) with hourly surface concentrations of MOA observed during the summertime at an inland site near Paris, France. Our study shows that MOA have weaker coastal-to-inland concentration gradients than sea-salt aerosols, leading to several inland European cities having > 10% of their surface submicron organic aerosol mass concentration with a marine source. The addition of MOA tracers to GEOS-Chem enabled us to identify the regions with large contributions of freshly-emitted or aged aerosol having distinct physicochemical properties, potentially indicating optimal locations for future field studies.

  15. Calculation of direct antiretroviral treatment costs and potential cost savings by using generics in the German HIV ClinSurv cohort.

    Directory of Open Access Journals (Sweden)

    Matthias Stoll

    Full Text Available UNLABELLED: BACKGROUND/AIM OF THE STUDY: The study aimed to determine the cost impacts of antiretroviral drugs by analysing a long-term follow-up of direct costs for combined antiretroviral therapy, cART, -regimens in the nationwide long-term observational multi-centre German HIV ClinSurv Cohort. The second aim was to develop potential cost saving strategies by modelling different treatment scenarios. METHODS: Antiretroviral regimens (ART from 10,190 HIV-infected patients from 11 participating ClinSurv study centres have been investigated since 1996. Biannual data cART-initiation, cART-changes, surrogate markers, clinical events and the Centre of Disease Control- (CDC-stage of HIV disease are reported. Treatment duration was calculated on a daily basis via the documented dates for the beginning and end of each antiretroviral drug treatment. Prices were calculated for each individual regimen based on actual office sales prices of the branded pharmaceuticals distributed by the license holder including German taxes. RESULTS: During the 13-year follow-up period, 21,387,427 treatment days were covered. Cumulative direct costs for antiretroviral drugs of €812,877,356 were determined according to an average of €42.08 per day (€7.52 to € 217.70. Since cART is widely used in Germany, the costs for an entire regimen increased by 13.5%. Regimens are more expensive in the advanced stages of HIV disease. The potential for cost savings was calculated using non-nucleotide-reverse-transcriptase-inhibitor, NNRTI, more frequently instead of ritonavir-boosted protease inhibitor, PI/r, in first line therapy. This calculation revealed cumulative savings of 10.9% to 19.8% of daily treatment costs (50% and 90% substitution of PI/r, respectively. Substituting certain branded drugs by generic drugs showed potential cost savings of between 1.6% and 31.8%. CONCLUSIONS: Analysis of the data of this nationwide study reflects disease-specific health services research

  16. Hydrogen isotope MicroChemLab FY15.

    Energy Technology Data Exchange (ETDEWEB)

    Robinson, David [Sandia National Laboratories (SNL-CA), Livermore, CA (United States); Luo, Weifang [Sandia National Laboratories (SNL-CA), Livermore, CA (United States); Stewart, Kenneth D. [Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

    2015-09-01

    We have developed a new method to measure the composition of gaseous mixtures of any two hydrogen isotopes, as well as an inert gas component. When tritium is one of those hydrogen isotopes, there is usually some helium present, because the tritium decays to form helium at a rate of about 1% every 2 months. The usual way of measuring composition of these mixtures involves mass spectrometry, which involves bulky, energy-intensive, expensive instruments, including vacuum pumps that can quite undesirably disperse tritium. Our approach uses calorimetry of a small quantity of hydrogen-absorbing material to determine gas composition without consuming or dispersing the analytes. Our work was a proof of principle using a rather large and slow benchtop calorimeter. Incorporation of microfabricated calorimeters, such as those that have been developed in Sandia’s MicroChemLab program or that are now commercially available, would allow for faster measurements and a smaller instrument footprint.

  17. ChemProt: a disease chemical biology database

    DEFF Research Database (Denmark)

    Taboureau, Olivier; Nielsen, Sonny Kim; Audouze, Karine Marie Laure

    2011-01-01

    Systems pharmacology is an emergent area that studies drug action across multiple scales of complexity, from molecular and cellular to tissue and organism levels. There is a critical need to develop network-based approaches to integrate the growing body of chemical biology knowledge with network...... biology. Here, we report ChemProt, a disease chemical biology database, which is based on a compilation of multiple chemical-protein annotation resources, as well as disease-associated protein-protein interactions (PPIs). We assembled more than 700 000 unique chemicals with biological annotation for 30...... evaluation of environmental chemicals, natural products and approved drugs, as well as the selection of new compounds based on their activity profile against most known biological targets, including those related to adverse drug events. Results from the disease chemical biology database associate citalopram...

  18. PubChem3D: Biologically relevant 3-D similarity

    Directory of Open Access Journals (Sweden)

    Kim Sunghwan

    2011-07-01

    Full Text Available Abstract Background The use of 3-D similarity techniques in the analysis of biological data and virtual screening is pervasive, but what is a biologically meaningful 3-D similarity value? Can one find statistically significant separation between "active/active" and "active/inactive" spaces? These questions are explored using 734,486 biologically tested chemical structures, 1,389 biological assay data sets, and six different 3-D similarity types utilized by PubChem analysis tools. Results The similarity value distributions of 269.7 billion unique conformer pairs from 734,486 biologically tested compounds (all-against-all from PubChem were utilized to help work towards an answer to the question: what is a biologically meaningful 3-D similarity score? The average and standard deviation for the six similarity measures STST-opt, CTST-opt, ComboTST-opt, STCT-opt, CTCT-opt, and ComboTCT-opt were 0.54 ± 0.10, 0.07 ± 0.05, 0.62 ± 0.13, 0.41 ± 0.11, 0.18 ± 0.06, and 0.59 ± 0.14, respectively. Considering that this random distribution of biologically tested compounds was constructed using a single theoretical conformer per compound (the "default" conformer provided by PubChem, further study may be necessary using multiple diverse conformers per compound; however, given the breadth of the compound set, the single conformer per compound results may still apply to the case of multi-conformer per compound 3-D similarity value distributions. As such, this work is a critical step, covering a very wide corpus of chemical structures and biological assays, creating a statistical framework to build upon. The second part of this study explored the question of whether it was possible to realize a statistically meaningful 3-D similarity value separation between reputed biological assay "inactives" and "actives". Using the terminology of noninactive-noninactive (NN pairs and the noninactive-inactive (NI pairs to represent comparison of the "active/active" and

  19. Hydrogen detection with ChemCam at Gale crater

    Science.gov (United States)

    Schröder, S.; Meslin, P.-Y.; Gasnault, O.; Maurice, S.; Cousin, A.; Wiens, R. C.; Rapin, W.; Dyar, M. D.; Mangold, N.; Forni, O.; Nachon, M.; Clegg, S.; Johnson, J. R.; Lasue, J.; Le Mouélic, S.; Ollila, A.; Pinet, P.; Sautter, V.; Vaniman, D.

    2015-03-01

    One of the main advantages of ChemCam's LIBS (Laser-Induced Breakdown Spectroscopy) instrument onboard the Curiosity rover is its potential to detect light elements such as hydrogen at fine scales, which has never been achieved on Mars. Hydrogen lines are detected in most of the data obtained within the first 320 sols of the mission at Gale crater, Mars. This work is a description of the hydrogen signal and its variability in the ChemCam LIBS spectra; it discusses the challenges of qualitative and quantitative analysis. Data acquisition and processing steps are investigated and optimized for the detection of hydrogen on Mars. Subtraction of an appropriate dark spectrum and the deconvolution of the superimposed emission of carbon from the low-pressure CO2-dominated atmosphere are particularly important. Because the intensities of hydrogen are also affected by matrix effects, the hydrogen signal was investigated within groups of targets sharing common chemical features and similar matrices. The different groups cover a variety of rock and soil compositions encountered along the traverse (calcium sulfate veins, mafic soils, felsic, Mg-rich and Fe-rich rocks) including data from both drill holes and their tailings. Almost all these targets were found to be hydrated to variable extents. Soils have systematically higher hydrogen signals than rocks and pebbles, probably as a result of their alteration. The results from rocks suggest that various alteration processes leading to their hydration have taken place, which is consistent with the fluvial lacustrine context, the diagenetic features, and the mineralogy observed by Curiosity in Yellowknife Bay.

  20. ChemTok: A New Rule Based Tokenizer for Chemical Named Entity Recognition

    Directory of Open Access Journals (Sweden)

    Abbas Akkasi

    2016-01-01

    Full Text Available Named Entity Recognition (NER from text constitutes the first step in many text mining applications. The most important preliminary step for NER systems using machine learning approaches is tokenization where raw text is segmented into tokens. This study proposes an enhanced rule based tokenizer, ChemTok, which utilizes rules extracted mainly from the train data set. The main novelty of ChemTok is the use of the extracted rules in order to merge the tokens split in the previous steps, thus producing longer and more discriminative tokens. ChemTok is compared to the tokenization methods utilized by ChemSpot and tmChem. Support Vector Machines and Conditional Random Fields are employed as the learning algorithms. The experimental results show that the classifiers trained on the output of ChemTok outperforms all classifiers trained on the output of the other two tokenizers in terms of classification performance, and the number of incorrectly segmented entities.

  1. Estimates of geothermal reservoir fluid characteristics: GeoSys.Chem and WATCH

    OpenAIRE

    Ignacio Salvador Torres-Alvarado; Mahendra P. Verma; Kizito Opondo; David Nieva; Füsun Tut Haklidir; Edgar Santoyo; Rosa María Barragán; Víctor Arellano

    2012-01-01

    A comparative study of the reservoir fluid characteristics calculation of ten production wells of Los Azufres, Los Humeros and Cerro Prieto geothermal fields using two computer codes GeoChem (GeoSys.Chem) and WATCH is presented. GeoSys.Chem estimates the reservoir temperature and vapor fraction through quartz geothermometry and assuming enthalpy conservation, while the average temperature of quartz and Na/K geothermometers is employed in WATCH and vapor fraction is also calculated through ent...

  2. Ultrafine particles from power plants: Evaluation of WRF-Chem simulations with airborne measurements

    Science.gov (United States)

    Forkel, Renate; Junkermann, Wolfgang

    2017-04-01

    Ultrafine particles (UFP, particles with a diameter air pollution particles. While ground based continuous measurements of UFP are performed in Germany at several sites (e.g. the German Ultrafine Aerosol Network GUAN, Birmili et al. 2016, doi:10.5194/essd-8-355-2016) information about the vertical distribution of UFP within the atmospheric boundary layer is only scarce. This gap has been closed during the last years by regional-scale airborne surveys for UFP concentrations and size distributions over Germany (Junkermann et al., 2016, doi: 10.3402/tellusb.v68.29250) and Australia (Junkermann and Hacker, 2015, doi: 10.3402/tellusb.v67.25308). Power stations and refineries have been identified as a major source of UFP in Germany with observed particle concentrations > 50000 particles cm-3 downwind of these elevated point sources. Nested WRF-Chem simulations with 2 km grid width for the innermost domain are performed with UFP emission source strengths derived from the measurements in order to study the advection and vertical exchange of UFP from power plants near the Czech and Polish border and their impact on planetary boundary layer particle patterns. The simulations are evaluated against the airborne observations and the downward mixing of the UFP from the elevated sources is studied.

  3. Major-Element Compositional Diversity Observed by ChemCam Along the MSL Traverse: The First Three Years

    Science.gov (United States)

    Wiens, R. C.; Mangold, N.; Maurice, S.; Blaney, D. L.; Clegg, S. M.; Gasda, P. J.; Frydenvang, J.; Gasnault, O.; Forni, O.; Cousin, A.; Lasue, J.; Lanza, N.; Anderson, R. B.; Sautter, V.; Bridges, J.; Le Deit, L.; Nachon, M.; Rapin, W.; Meslin, P. Y.; Newsom, H. E.; Clark, B. C.; Vaniman, D. T.; Bridges, N.; Herkenhoff, K. E.; Ehlmann, B. L.; Dyar, M. D.; Fisk, M. R.; Francis, R.; Leveille, R. J.; Johnson, J. R.; Melikechi, N.; Jackson, R.; Fabre, C.; Payré, V.; Grotzinger, J. P.; Vasavada, A. R.; Crisp, J. A.

    2015-12-01

    ChemCam on Curiosity has used LIBS to obtain elemental compositions of >6000 target points at distances to 7.4 m from the rover. Observations include igneous clasts, sediments, diagenetic features, and other details often not accessible by the rover arm. A major re-calibration was recently completed using >350 standards. This significantly improved the accuracies of mineral end-members including plag-feldspars, hi-Si compositions, oxide grains, Mg-rich end-members (presumably Mg saponites; not yet confirmed by CheMin), and Mg and Ca sulfates. Here we draw conclusions from the overall compositional distributions observed in Gale crater from landing until the present using the new calibration. Observations from Bradbury Rise (sols 0-53, 326-520) show a scattering of compositions toward mineral end-members from igneous clasts and pebbles transported from the crater rim. In contrast, Sheepbed mudstones (first drill location; sols 126-300) form a tight cluster close to average Mars composition. The nearby Shaler fluvial sandstone outcrop (sols 306-325)--the first outcrop of potential deltaic foreset beds--shows K enrichment. This enrichment reaches a peak of 6 wt % K2O (sol 625) in the Mt. Remarkable member of the Kimberley formation, Kimberley being a drill location flanked by foreset beds 7 km SW of Shaler. The Pahrump outcrop (sols 753-919)—first observed material of the Murray formation at Mt. Sharp's base—shows lower Mg, higher Si, and much higher Al, consistent with stronger alteration. Further along the traverse ChemCam discovered an outcrop of light-toned Murray formation rock (sols 992 on) of nearly pure SiO2+TiO2. Overall, the ChemCam database points to a very strong diversity of inputs and alteration processes within a relatively short distance within Gale. Igneous compositions: while Jake Matijevic, a float analyzed early by APXS, appeared nepheline normative, no clear nepheline has been found by ChemCam. Additionally, despite the significant number of

  4. ChemCam Education and Public Outreach: Zapping the Public into Awareness of ChemCam, the Mars Science Laboratory, and Mars Science and Exploration

    Science.gov (United States)

    Shaner, A. J.; Shipp, S. S.; Wiens, R. C.; Maurice, S.; Gasnault, O.; Newsom, H.; Anderson, R.

    2012-03-01

    The Chemistry and Camera (ChemCam) instrument EPO program utilizes a public website and educator professional development to capture the public’s interest and imagination in Mars science and exploration.

  5. Operational forecast products and applications based on WRF/Chem

    Science.gov (United States)

    Hirtl, Marcus; Flandorfer, Claudia; Langer, Matthias; Mantovani, Simone; Olefs, Marc; Schellander-Gorgas, Theresa

    2015-04-01

    The responsibilities of the national weather service of Austria (ZAMG) include the support of the federal states and the public in questions connected to the protection of the environment in the frame of advisory and counseling services as well as expert opinions. The ZAMG conducts daily Air-Quality forecasts using the on-line coupled model WRF/Chem. The mother domain expands over Europe, North Africa and parts of Russia. The nested domain includes the alpine region and has a horizontal resolution of 4 km. Local emissions (Austria) are used in combination with European inventories (TNO and EMEP) for the simulations. The modeling system is presented and the results from the evaluation of the assimilation of pollutants using the 3D-VAR software GSI is shown. Currently observational data (PM10 and O3) from the Austrian Air-Quality network and from European stations (EEA) are assimilated into the model on an operational basis. In addition PM maps are produced using Aerosol Optical Thickness (AOT) observations from MODIS in combination with model data using machine learning techniques. The modeling system is operationally evaluated with different data sets. The emphasis of the application is on the forecast of pollutants which are compared to the hourly values (PM10, O3 and NO2) of the Austrian Air-Quality network. As the meteorological conditions are important for transport and chemical processes, some parameters like wind and precipitation are automatically evaluated (SAL diagrams, maps, …) with other models (e.g. ECMWF, AROME, …) and ground stations via web interface. The prediction of the AOT is also important for operators of solar power plants. In the past Numerical Weather Prediction (NWP) models were used to predict the AOT based on cloud forecasts at the ZAMG. These models do not consider the spatial and temporal variation of the aerosol distribution in the atmosphere with a consequent impact on the accuracy of forecasts especially during clear-sky days

  6. Comment on "Scaling properties of information-theoretic quantities in density functional reactivity theory" by C. Rong, T. Lu, P. W. Ayers, P. K. Chattaraj and S. Liu, Phys. Chem. Chem. Phys., 2015, 17, 4977-4988.

    Science.gov (United States)

    Bohórquez, Hugo J

    2015-12-21

    The scaling properties of density functionals are key for fundamentally understanding density functional theory. Accordingly, the dependence of density functionals on the number of particles is of paramount relevance. The numerical exploration by Rong et al. addressed N-scaling for a set of quantum information quantities; they found linear relationships between each one of them and the electronic population for atoms, molecules, and atoms in molecules. The main motivation for their computational work was that the theoretical scaling of these quantities is unknown; however, these scaling properties can be analytically determined. Here I reveal the derivation of the N-scaling rules for the quantities studied by Rong et al. by following the procedure introduced in Comput. Theor. Chem., 2015, 1053, 38. In addition, a new atomic scaling rule explains the linear relationship between atomic populations and atomic values of the same quantum information quantities.

  7. Comment on "Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches" [J. Chem. Phys. 130, 144102 (2009)

    CERN Document Server

    Szmytkowski, Radoslaw

    2011-01-01

    In the paper commented on [J. Chem. Phys. 130 (2009) 144102], Cheng et al. derived a formula for the magnetic dipole shielding constant $\\sigma$ for the Dirac one-electron atom in its ground state. That formula involves an infinite series of ratios of the Euler's gamma functions. We show that with some algebra the series may be expressed in terms of elementary functions. This leads to a simple closed-form expression for the shielding constant.

  8. ChemProt-3.0: a global chemical biology diseases mapping

    DEFF Research Database (Denmark)

    Kringelum, Jens Vindahl; Kjærulff, Sonny Kim; Brunak, Søren

    2016-01-01

    ChemProt is a publicly available compilation of chemical-protein-disease annotation resources that enables the study of systems pharmacology for a small molecule across multiple layers of complexity from molecular to clinical levels. In this third version, ChemProt has been updated to more than 1...

  9. Chem-Bio Self-Decontaminating Surfaces (Briefing Slides). AFRL Quarterly Summary on DARPA Effort

    Science.gov (United States)

    2007-12-05

    AFRL-RX-TY-TP-2008-4558 CHEM- BIO SELF-DECONTAMINATING SURFACES (BRIEFING SLIDES) AFRL QUARTERLY SUMMARY ON DARPA EFFORT Joseph D...distribution unlimited. Chem- Bio Self-Decontaminating Surfaces 2 Coupon Test Method Development Small scale aerosol test stand was optimized to

  10. Lightning NOx Parameterization for Synoptic Meteorological-scale Prediction with Convective Parameterization in WRF-Chem

    Science.gov (United States)

    Wong, J.; Noone, D. C.; Barth, M. C.

    2011-12-01

    Lightning NOx (LNOx) is an important precursor to tropospheric ozone production and monsoonal upper tropospheric ozone enhancement. A parameterization for LNOx emission is designed for convective-parameterized synoptic meteorological-scale predictions in the NCAR Weather Research and Forecasting Model with Chemistry (WRF-Chem). The implementation uses the Price and Rind (1992) flash rate equation to produce a flash density as a function of cloud height. A fixed emission rate of 500 moles NO per flash and Gaussian vertical distributions are then used to produce the predicted LNOx emission. Comparison of the results from a month long simulation over continental United States against a multiyear climatology based on Optical Transient Detector (OTD) computed by Boccippio et al (2000) shows confidence in reproducing the proper geographical distribution. Regional comparison against National Lightning Detection Network (NLDN) data also shows confidence of using a constant tuning parameter to produce a flash density within the order of magnitude of that observed with consideration of model bias in convection. The produced tropospheric NO2 column also matches well (reduced χ2=0.88) with SCHIAMACHY NO2 vertical column density. Several sensitivity simulations are also performed to evaluate the model's response to the parameterization in ozone and related species such as isoprene and formaldehyde. Results show that the species-specific sensitivities to LNOx emission are significantly altered by convective detrainment as well as the variability of NOx residence time throughout the troposphere from the prescribed vertical distribution.

  11. Recalibration of the Mars Science Laboratory ChemCam instrument with an expanded geochemical database

    Science.gov (United States)

    Clegg, Samuel M.; Wiens, Roger C.; Anderson, Ryan; Forni, Olivier; Frydenvang, Jens; Lasue, Jeremie; Cousin, Agnes; Payré, Valérie; Boucher, Tommy; Dyar, M. Darby; McLennan, Scott M.; Morris, Richard V.; Graff, Trevor G.; Mertzman, Stanley A.; Ehlmann, Bethany L.; Belgacem, Ines; Newsom, Horton; Clark, Ben C.; Melikechi, Noureddine; Mezzacappa, Alissa; McInroy, Rhonda E.; Martinez, Ronald; Gasda, Patrick; Gasnault, Olivier; Maurice, Sylvestre

    2017-03-01

    The ChemCam Laser-Induced Breakdown Spectroscopy (LIBS) instrument onboard the Mars Science Laboratory (MSL) rover Curiosity has obtained > 300,000 spectra of rock and soil analysis targets since landing at Gale Crater in 2012, and the spectra represent perhaps the largest publicly-available LIBS datasets. The compositions of the major elements, reported as oxides (SiO2, TiO2, Al2O3, FeOT, MgO, CaO, Na2O, K2O), have been re-calibrated using a laboratory LIBS instrument, Mars-like atmospheric conditions, and a much larger set of standards (408) that span a wider compositional range than previously employed. The new calibration uses a combination of partial least squares (PLS1) and Independent Component Analysis (ICA) algorithms, together with a calibration transfer matrix to minimize differences between the conditions under which the standards were analyzed in the laboratory and the conditions on Mars. While the previous model provided good results in the compositional range near the average Mars surface composition, the new model fits the extreme compositions far better. Examples are given for plagioclase feldspars, where silicon was significantly over-estimated by the previous model, and for calcium-sulfate veins, where silicon compositions near zero were inaccurate. The uncertainties of major element abundances are described as a function of the abundances, and are overall significantly lower than the previous model, enabling important new geochemical interpretations of the data.

  12. Relancer Saint-Étienne. Conditions institutionnelles et capacité d’action collective dans une ville en déclin

    Directory of Open Access Journals (Sweden)

    Vincent Béal

    2010-11-01

    Full Text Available L'objectif de cet article est de comprendre comment une capacité d’action collective peut se construire dans une ville marquée par une industrialisation ancienne et, plus récemment, par un déclin démographique et économique. La thèse principale de l'article, inspirée par l’économie politique et le néo-institutionnalisme, est que la difficulté d’un territoire d’ancienne industrialisation à constituer une capacité d’action collective peut certes s’expliquer par une position défavorable dans la nouvelle division internationale du travail mais aussi par les conditions institutionnelles engendrées par ce passé industriel et la crise économique et démographique. Dans le cas de Saint-Étienne analysé dans cet article, les modalités historiques de l’industrialisation mais aussi les modalités de gestion de la crise de désindustrialisation ont engendré des conditions institutionnelles –dispositions à la prise de parole età la coopération, nature des rapports entre les différents types d’organisation (milieux économiques, classe politique locale, État- peu favorables à l’émergence d’une capacité d’action collective et à l’élaboration de stratégies partagées de sortie de crise.The objective of the article is to understand how a political capacity can emerge in a city characterised by an ancient process of industrialisation and, more recently, by an economic and demographic decline. The central thesis of the article is inspired by political economy and neo-institutionalism. One considers that the difficulties faced by a place of old industry to build up a political capacity can admittedly be explained by an unfavourable position in the international division of labour but also the institutional conditions generated by the industrial past and the economic and demographic crisis. In the case of the French city of Saint-Étienne, analysed in this article, the historical modalities in which

  13. Importance of reactive halogens in the tropical marine atmosphere using WRF-chem

    Science.gov (United States)

    Badia, Alba; Reeves, Claire E.; Baker, Alex; Volkamer, Rainer; Apel, Eric; Saiz-Lopez, Alfonso; von Glasow, Roland

    2017-04-01

    Halogen species (chlorine, bromine and iodine) are known to play an important role in the chemistry and oxidizing capacity of the troposphere, particularly in the marine boundary layer (MBL). Reactive halogens participate in catalytic reaction cycles that efficiently destroy O3, change the HOX and NOX partitioning, affect the oxidation of volatile organic compounds (VOCs) and mercury, reduce the lifetime of methane, and take part in new particle formation. Numerical models predicted that reactive halogen compounds account for 30% of O3 destruction in the MBL and 5-20% globally. Up to 34% of O3 loss in the tropical East Pacific is due to I and Br combined. Recent studies have highlighted the key role that heterogeneous chemistry plays in explaining observations of BrO and IO abundances in the tropical troposphere. The main objective of this study is to investigate the atmospheric chemistry in the tropical East Pacific with a focus on reactive halogens using the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem) and field data from the TORERO campaign. Our reaction mechanism in WRF-Chem is based on the MOZART mechanism and has been extended to include bromine, chlorine and iodine chemistry. Heterogeneous recycling reactions involving sea-salt aerosol and other particles have been included into the model, along with oceanic emissions of important OVOCs and halocarbons. Sea surface emissions of inorganic iodine are calculated using the parameterisation of Carpenter et al., 2013. Focusing on TORERO observations from the ships and a selected number of flights we present the tropospheric impacts of halogens (BrO, IO) in the tropospheric chemistry of relevant species (O3, OH and OVOCS). Sensitivity runs are made in order to study the impact of heterogeneous chemistry in the iodine and bromine species partitioning. A comparison between the online calculation of Very Short Lived Halocarbons (VSLH) oceanic emissions with prescribed oceanic emissions is

  14. Comment on “Frequency-domain stimulated and spontaneous light emission signals at molecular junctions” [J. Chem. Phys. 141, 074107 (2014)

    Energy Technology Data Exchange (ETDEWEB)

    Galperin, Michael [Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093 (United States); Ratner, Mark A. [Department of Chemistry, Northwestern University, Evanston, Illinois 60208 (United States); Nitzan, Abraham [School of Chemistry, Tel Aviv University, Tel Aviv 69978 (Israel)

    2015-04-07

    We discuss the derivation of the optical response in molecular junctions presented by U. Harbola et al. [J. Chem. Phys. 141, 074107 (2014)], which questions some terms in the theory of Raman scattering in molecular junctions developed in our earlier publications. We show that the terms considered in our theory represent the correct contribution to calculated Raman scattering and are in fact identical to those considered by Harbola et al. We also indicate drawbacks of the presented approach in treating the quantum transport part of the problem.

  15. ChemT, an open-source software for building template-based chemical libraries.

    Science.gov (United States)

    Abreu, R M V; Froufe, H J C; Daniel, P O M; Queiroz, M J R P; Ferreira, I C F R

    2011-01-01

    In computational chemistry, vast quantities of compounds are generated, and there is a need for cheminformatic tools to efficiently build chemical compound libraries. Several software tools for drawing and editing compound structures are available, but they lack options for automatic generation of chemical libraries. We have implemented ChemT, an easy-to-use open-source software tool that automates the process of preparing custom-made template-based chemical libraries. ChemT automatically generates three-dimensional chemical libraries by inputting a chemical template and the functional groups of interest. The graphical user interface of ChemT is self-explanatory, and a complete tutorial is provided. Several file formats are accepted by ChemT, and it is possible to filter the generated compounds according to different physicochemical properties. The compounds can be subject to force field minimization, and the resulting three-dimensional structures recorded on commonly used file formats. ChemT may be a valuable tool for investigators interested in using in silico virtual screening tools, such as quantitative structure-activity relationship modelling or molecular docking, in order to prioritize compounds for further chemical synthesis. To demonstrate the usefulness of ChemT, we describe an example based on a thieno[3,2-b]pyridine template. ChemT is available free of charge from our website at http://www.esa.ipb.pt/~ruiabreu/chemt .

  16. An overview of the PubChem BioAssay resource.

    Science.gov (United States)

    Wang, Yanli; Bolton, Evan; Dracheva, Svetlana; Karapetyan, Karen; Shoemaker, Benjamin A; Suzek, Tugba O; Wang, Jiyao; Xiao, Jewen; Zhang, Jian; Bryant, Stephen H

    2010-01-01

    The PubChem BioAssay database (http://pubchem.ncbi.nlm.nih.gov) is a public repository for biological activities of small molecules and small interfering RNAs (siRNAs) hosted by the US National Institutes of Health (NIH). It archives experimental descriptions of assays and biological test results and makes the information freely accessible to the public. A PubChem BioAssay data entry includes an assay description, a summary and detailed test results. Each assay record is linked to the molecular target, whenever possible, and is cross-referenced to other National Center for Biotechnology Information (NCBI) database records. 'Related BioAssays' are identified by examining the assay target relationship and activity profile of commonly tested compounds. A key goal of PubChem BioAssay is to make the biological activity information easily accessible through the NCBI information retrieval system-Entrez, and various web-based PubChem services. An integrated suite of data analysis tools are available to optimize the utility of the chemical structure and biological activity information within PubChem, enabling researchers to aggregate, compare and analyze biological test results contributed by multiple organizations. In this work, we describe the PubChem BioAssay database, including data model, bioassay deposition and utilities that PubChem provides for searching, downloading and analyzing the biological activity information contained therein.

  17. Consequences of ChemR23 heteromerization with the chemokine receptors CXCR4 and CCR7.

    Directory of Open Access Journals (Sweden)

    Cédric de Poorter

    Full Text Available Recent studies have shown that heteromerization of the chemokine receptors CCR2, CCR5 and CXCR4 is associated to negative binding cooperativity. In the present study, we build on these previous results, and investigate the consequences of chemokine receptor heteromerization with ChemR23, the receptor of chemerin, a leukocyte chemoattractant protein structurally unrelated to chemokines. We show, using BRET and HTRF assays, that ChemR23 forms homomers, and provide data suggesting that ChemR23 also forms heteromers with the chemokine receptors CCR7 and CXCR4. As previously described for other chemokine receptor heteromers, negative binding cooperativity was detected between ChemR23 and chemokine receptors, i.e. the ligands of one receptor competed for the binding of a specific tracer of the other. We also showed, using mouse bone marrow-derived dendritic cells prepared from wild-type and ChemR23 knockout mice, that ChemR23-specific ligands cross-inhibited CXCL12 binding on CXCR4 in a ChemR23-dependent manner, supporting the relevance of the ChemR23/CXCR4 interaction in native leukocytes. Finally, and in contrast to the situation encountered for other previously characterized CXCR4 heteromers, we showed that the CXCR4-specific antagonist AMD3100 did not cross-inhibit chemerin binding in cells co-expressing ChemR23 and CXCR4, demonstrating that cross-regulation by AMD3100 depends on the nature of receptor partners with which CXCR4 is co-expressed.

  18. ChemCam activities and discoveries during the nominal mission of the Mars Science Laboratory in Gale crater, Mars

    Science.gov (United States)

    Maurice, Sylvestre; Clegg, Samuel M.; Wiens, Roger C.; Gasnault, O.; Rapin, W.; Forni, O.; Cousin, Agnes; Sautter, V.; Mangold, Nicolas; Le Deit, L.; Nachon, Marion; Anderson, Ryan; Lanza, Nina; Fabre, Cecile; Payre, Valerie; Lasue, Jeremie; Meslin, Pierre-Yves; LeVeille, Richard A.; Barraclough, Bruce; Beck, Pierre; Bender, Steven C.; Berger, Gilles; Bridges, John C.; Bridges, Nathan; Dromert, Gilles; Dyar, M. Darby; Francis, Raymond; Frydenvang, Jens; Gondet, B.; Ehlmann, Bethany L.; Herkenhoff, Kenneth E.; Johnson, Jeffrey R.; Langevin, Yves; Madsen Morten B.,; Melikechi, N.; Lacour, J.-L.; Le Mouelic, Stephane; Lewin, Eric; Newsom, Horton E.; Ollila, Ann M.; Pinet, Patrick; Schroder, S.; Sirven, Jean-Baptiste; Tokar, Robert L.; Toplis, M.J.; d'Uston, Claude; Vaniman, David; Vasavada, Ashwin R.

    2016-01-01

    At Gale crater, Mars, ChemCam acquired its first laser-induced breakdown spectroscopy (LIBS) target on Sol 13 of the landed portion of the mission (a Sol is a Mars day). Up to Sol 800, more than 188000 LIBS spectra were acquired on more than 5800 points distributed over about 650 individual targets. We present a comprehensive review of ChemCam scientific accomplishments during that period, together with a focus on the lessons learned from the first use of LIBS in space. For data processing, we describe new tools that had to be developed to account for the uniqueness of Mars data. With regard to chemistry, we present a summary of the composition range measured on Mars for major-element oxides (SiO2, TiO2, Al2O3, FeOT, MgO, CaO, Na2O, K2O) based on various multivariate models, with associated precisions. ChemCam also observed H, and the non-metallic elements C, O, P, and S, which are usually difficult to quantify with LIBS. F and Cl are observed through their molecular lines. We discuss the most relevant LIBS lines for detection of minor and trace elements (Li, Rb, Sr, Ba, Cr, Mn, Ni, and Zn). These results were obtained thanks to comprehensive ground reference datasets, which are set to mimic the expected mineralogy and chemistry on Mars. With regard to the first use of LIBS in space, we analyze and quantify, often for the first time, each of the advantages of using stand-off LIBS in space: no sample preparation, analysis within its petrological context, dust removal, sub-millimeter scale investigation, multi-point analysis, the ability to carry out statistical surveys and whole-rock analyses, and rapid data acquisition. We conclude with a discussion of ChemCam performance to survey the geochemistry of Mars, and its valuable support of decisions about selecting where and whether to make observations with more time and resource-intensive tools in the rover's instrument suite. In the end, we present a bird's-eye view of the many scientific results: discovery of felsic

  19. Harnessing Light with Photonic Nanowires: Fundamentals and Applications to Quantum Optics (ChemPhysChem 11/2013)

    DEFF Research Database (Denmark)

    Claudon, Julien; Gregersen, Niels; Lalanne, Philippe

    2013-01-01

    Artist view of an optical antenna based on a tailored photonic wire, as it is discussed by J. Claudon et al. on p. 2393. The antenna exploits both the broadband spontaneous emission control offered by a single-mode photonic wire and the engineering of its far-field emission, using a planar mirror...

  20. First Fluorine and Chlorine Detections on Mars with ChemCam On-Board MSL

    Science.gov (United States)

    Forni, O.; Gaft, M.; Toplis, M.; Clegg, S. M.; Maurice, S.; Wiens, R. C.; Mangold, N.; Sautter, V.; Gasnault, O.; Berger, G.; Nachon, M.; Meslin, P.-Y.; Blaney, D.; Cousin, A.

    2014-07-01

    We report the first detection of fluorine on Mars and the first detection of chlorine with ChemCam onboard MSL/Curiosity. We discuss the plausible mineralogies for these two halogens and their possible origin.

  1. Microsampling homogeneous immunoassay with Cedia digoxin reagents on the Technicon CHEM 1 chemistry analyzer.

    Science.gov (United States)

    Lua, A C; Chu, D K; Vlastelica, D

    1994-10-01

    We report the determination of digoxin concentration in serum with Microgenics Cedia digoxin reagents on the Technicon CHEM 1. The Technicon CHEM 1 clinical chemistry analyzer has a throughput of 720 tests per hour and uses only 7 microliters each of two reagents. A 100 test kit can perform 2,640 tests. The within-run coefficient of variation (CV) range is 2.3-0.9% and the total CV is 6.3-2.9% at concentrations tested ranging from 1.10 to 2.94 ng/ml. The results of the Technicon CHEM 1 (y) assay correlated well with those by the Technicon RA 1000 system (x) with 31 clinical serum samples (y = -0.03 + 1.11x, r = 0.96). We concluded that the Cedia digoxin assay on the Technicon CHEM 1 provides a very cost-effective, precise, rapid, and accurate means to determine digoxin concentration in serum.

  2. ChemDoodle Web Components: HTML5 toolkit for chemical graphics, interfaces, and informatics.

    Science.gov (United States)

    Burger, Melanie C

    2015-01-01

    ChemDoodle Web Components (abbreviated CWC, iChemLabs, LLC) is a light-weight (~340 KB) JavaScript/HTML5 toolkit for chemical graphics, structure editing, interfaces, and informatics based on the proprietary ChemDoodle desktop software. The library uses and WebGL technologies and other HTML5 features to provide solutions for creating chemistry-related applications for the web on desktop and mobile platforms. CWC can serve a broad range of scientific disciplines including crystallography, materials science, organic and inorganic chemistry, biochemistry and chemical biology. CWC is freely available for in-house use and is open source (GPL v3) for all other uses.Graphical abstractAdd interactive 2D and 3D chemical sketchers, graphics, and spectra to websites and apps with ChemDoodle Web Components.

  3. Identifying Known Unknowns Using the USEPA CompTox Chemistry Dashboard AnalytBioanlytChem Data

    Data.gov (United States)

    U.S. Environmental Protection Agency — In this research, the performance of the Dashboard for identifying “known unknowns” was evaluated against that of the online ChemSpider database, one of the primary...

  4. MinChem: A Prototype Petrologic Database for Hanford Site Sediments

    Energy Technology Data Exchange (ETDEWEB)

    Mackley, Rob D.; Last, George V.; Serkowski, John A.; Middleton, Lisa A.; Cantrell, Kirk J.

    2010-09-01

    A prototype petrologic database (MinChem) has been under continual development for several years. MinChem contains petrologic, mineralogical, and bulk-rock geochemical data for Hanford Site sediments collected over multiple decades. The database is in relational form and consists of a series of related tables modeled after the Hanford Environmental Information System HEIS (BHI 2002) structures. The HEIS-compatible tables were created in anticipation of eventual migration into HEIS, or some future form of HEIS (e.g. HEIS-GEO). There are currently a total of 13,129 results in MinChem from 521 samples collected at 381 different sampling sites. These data come from 19 different original source documents published and unpublished (e.g. letter reports) between 1976 and 2009. The data in MinChem consist of results from analytical methods such as optical and electron microscopy, x-ray diffraction, x-ray fluorescence, and electron probe microanalysis.

  5. Simulation of Extractive Distillation for Recycling Tetrahydrofuran from Pharmaceutical Wastewater with Chem CAD Software

    OpenAIRE

    Xiaoguang Wang; Yueyun Yang

    2013-01-01

    The functions and application of ChemCAD simulation software was introduced. Mathematical model of extraction distillation process was established. The extractive distillation process for preparation of tetrahydrofuran (THF) was simulated by SCDS rectification model in ChemCAD software, methanol-THF-solution and ethanedol-lithium chloride solution as extractant. Influence of extraction agent on vapor-liquid equilibrium curve of methanol-THF system and effects of theoretical plate number, feed...

  6. Distributed chemical computing using ChemStar: an open source java remote method invocation architecture applied to large scale molecular data from PubChem.

    Science.gov (United States)

    Karthikeyan, M; Krishnan, S; Pandey, Anil Kumar; Bender, Andreas; Tropsha, Alexander

    2008-04-01

    We present the application of a Java remote method invocation (RMI) based open source architecture to distributed chemical computing. This architecture was previously employed for distributed data harvesting of chemical information from the Internet via the Google application programming interface (API; ChemXtreme). Due to its open source character and its flexibility, the underlying server/client framework can be quickly adopted to virtually every computational task that can be parallelized. Here, we present the server/client communication framework as well as an application to distributed computing of chemical properties on a large scale (currently the size of PubChem; about 18 million compounds), using both the Marvin toolkit as well as the open source JOELib package. As an application, for this set of compounds, the agreement of log P and TPSA between the packages was compared. Outliers were found to be mostly non-druglike compounds and differences could usually be explained by differences in the underlying algorithms. ChemStar is the first open source distributed chemical computing environment built on Java RMI, which is also easily adaptable to user demands due to its "plug-in architecture". The complete source codes as well as calculated properties along with links to PubChem resources are available on the Internet via a graphical user interface at http://moltable.ncl.res.in/chemstar/.

  7. Global impacts of tropospheric halogens (Cl, Br, I) on oxidants and composition in GEOS-Chem

    Science.gov (United States)

    Sherwen, Tomás; Schmidt, Johan A.; Evans, Mat J.; Carpenter, Lucy J.; Großmann, Katja; Eastham, Sebastian D.; Jacob, Daniel J.; Dix, Barbara; Koenig, Theodore K.; Sinreich, Roman; Ortega, Ivan; Volkamer, Rainer; Saiz-Lopez, Alfonso; Prados-Roman, Cristina; Mahajan, Anoop S.; Ordóñez, Carlos

    2016-09-01

    We present a simulation of the global present-day composition of the troposphere which includes the chemistry of halogens (Cl, Br, I). Building on previous work within the GEOS-Chem model we include emissions of inorganic iodine from the oceans, anthropogenic and biogenic sources of halogenated gases, gas phase chemistry, and a parameterised approach to heterogeneous halogen chemistry. Consistent with Schmidt et al. (2016) we do not include sea-salt debromination. Observations of halogen radicals (BrO, IO) are sparse but the model has some skill in reproducing these. Modelled IO shows both high and low biases when compared to different datasets, but BrO concentrations appear to be modelled low. Comparisons to the very sparse observations dataset of reactive Cl species suggest the model represents a lower limit of the impacts of these species, likely due to underestimates in emissions and therefore burdens. Inclusion of Cl, Br, and I results in a general improvement in simulation of ozone (O3) concentrations, except in polar regions where the model now underestimates O3 concentrations. Halogen chemistry reduces the global tropospheric O3 burden by 18.6 %, with the O3 lifetime reducing from 26 to 22 days. Global mean OH concentrations of 1.28 × 106 molecules cm-3 are 8.2 % lower than in a simulation without halogens, leading to an increase in the CH4 lifetime (10.8 %) due to OH oxidation from 7.47 to 8.28 years. Oxidation of CH4 by Cl is small (˜ 2 %) but Cl oxidation of other VOCs (ethane, acetone, and propane) can be significant (˜ 15-27 %). Oxidation of VOCs by Br is smaller, representing 3.9 % of the loss of acetaldehyde and 0.9 % of the loss of formaldehyde.

  8. Overview of 3 years of ChemCam' chemical compositions along the Curiosity's traverse at Gale Crater.

    Science.gov (United States)

    Cousin, Agnès; Wiens, Roger; Maurice, Sylvestre; Gasnault, Olivier

    2016-04-01

    Curiosity rover has been in Gale crater for more than3 years now. It drove ~12 km from its landing point up to the Bagnold Dunes. The ChemCam instrument is widely used to assess the chemistry of rocks and soils at the submillimeter scale. As of sol 1200, ChemCam sampled >1000 targets, corresponding to >300000 laser shots, >6000 images, and many passive spectra. The Bradbury landing site, a plain located at a distal portion of the alluvial fan from Peace Vallis, exposed several float rocks presenting igneous compositions ranging from mafic up to a trachytic end-member. These observations provided an important clue concerning the diversity of early Mars magmatism that was not previously recognized. More igneous float rocks have been observed all along the traverse, being more felsic closer to the landing site, and more mafic near the cratered unit, after the Kimberley formation. The Sheepbed area is essentially composed of mudstones that show a very homogeneous composition, close to the average Martian crust, providing evidence of aqueous episodes with little alteration in this area. ChemCam showed that the bedrock host experienced other diagenetic events with Mg- and Fe-rich clays in erosion-resistant raised ridges on one hand, and calcium sulfate veins on the other hand. The nearby Shaler fluvial sandstone outcrop, the first outcrop of potential deltaic foreset beds, shows K enrichment. This enrichment is also observed at the Kimberley formation (another drill site flanked by foreset beds), located 7 km SW of Shaler, with up to 5.3 wt % at the Mount Remarkable member. Conglomerates have been analyzed in detail all along the traverse as they represent a link between the source rocks and the finer-grained sediments such as the sandstones and mudstones. They have shown an average composition that is enriched in alkalis, Al, and Si compared to the average Martian crust, with a clear enrichment in K2O in the vicinity of the Kimberley formation. Enrichment in K2O at

  9. Chemo-stratigraphy in the Murray Formation Using ChemCam

    Science.gov (United States)

    Blaney, D. L.; Anderson, R. B.; Bridges, N.; Bridges, J.; Calef, F. J., III; Clegg, S. M.; Le Deit, L.; Fisk, M. R.; Forni, O.; Gasnault, O.; Kah, L. C.; Kronyak, R. E.; Lanza, N.; Lasue, J.; Mangold, N.; Maurice, S.; Milliken, R.; Ming, D. W.; Nachon, M.; Newsom, H. E.; Rapin, W.; Stack, K.; Sumner, D. Y.; Wiens, R. C.

    2015-12-01

    Curiosity has completed a detailed chemo-stratigraphy analysis at the Pahrump exposure of the Murray formation. In total >570 chemical measurements and supporting remote micro images to classify texturally were collected. Chemical trends with both stratigraphic position and with texture were evaluated. From these data emerges a complex aqueous history where sediments have interacted with fluids with variable chemistry in distinct episodes. The ChemCam data collected at the nearby "Garden City" (GC) vein complex provides constraints on the chemical evolution of the Pahrump. GC is thought be stratigraphically above the Pahrump outcrop. Fluids producing the veins likely also migrated through the Pahrump sediments. Multiple episodes of fluids are evident at GC, forming distinct Ca sulfate, F-rich, enhanced MgO, and FeO-rich veins. These different fluid chemistries could be the result of distinct fluids migrating through the section from a distance with a pre-established chemical signature, fluids locally evolved from water rock interactions, or both. Texturally rocks have been classified into two distinct categories: fine grained or as cross-bedded sandstones. The sandstones have significantly lower SiO2, Al2O3, and K2O and higher FeO, and CaO. Fine grained rocks have further been sub-classified as resistant and recessive with other textural features such as laminations and pits noted.The strongest chemical trend in the fine-grained sandstones shows enhancements in MgO and FeO in erosion-resistant materials compared to fine grained recessive units, suggesting that increased abundance of Mg- and/or iron-rich cements may provide additional strength. The MgO and FeO variations with texture are independent of stratigraphic locations (e.g resistant material at both the bottom and top of the outcrop both are enhanced in MgO and FeO). The presence of the GC MgO and FeO rich veins provides additional evidence for fluids rich in these elements were present in the outcrop. Other

  10. 3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine.

    Science.gov (United States)

    McGuire, Ross; Verhoeven, Stefan; Vass, Márton; Vriend, Gerrit; de Esch, Iwan J P; Lusher, Scott J; Leurs, Rob; Ridder, Lars; Kooistra, Albert J; Ritschel, Tina; de Graaf, Chris

    2017-02-14

    3D-e-Chem-VM is an open source, freely available Virtual Machine ( http://3d-e-chem.github.io/3D-e-Chem-VM/ ) that integrates cheminformatics and bioinformatics tools for the analysis of protein-ligand interaction data. 3D-e-Chem-VM consists of software libraries, and database and workflow tools that can analyze and combine small molecule and protein structural information in a graphical programming environment. New chemical and biological data analytics tools and workflows have been developed for the efficient exploitation of structural and pharmacological protein-ligand interaction data from proteomewide databases (e.g., ChEMBLdb and PDB), as well as customized information systems focused on, e.g., G protein-coupled receptors (GPCRdb) and protein kinases (KLIFS). The integrated structural cheminformatics research infrastructure compiled in the 3D-e-Chem-VM enables the design of new approaches in virtual ligand screening (Chemdb4VS), ligand-based metabolism prediction (SyGMa), and structure-based protein binding site comparison and bioisosteric replacement for ligand design (KRIPOdb).

  11. 3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

    Science.gov (United States)

    2017-01-01

    3D-e-Chem-VM is an open source, freely available Virtual Machine (http://3d-e-chem.github.io/3D-e-Chem-VM/) that integrates cheminformatics and bioinformatics tools for the analysis of protein–ligand interaction data. 3D-e-Chem-VM consists of software libraries, and database and workflow tools that can analyze and combine small molecule and protein structural information in a graphical programming environment. New chemical and biological data analytics tools and workflows have been developed for the efficient exploitation of structural and pharmacological protein–ligand interaction data from proteomewide databases (e.g., ChEMBLdb and PDB), as well as customized information systems focused on, e.g., G protein-coupled receptors (GPCRdb) and protein kinases (KLIFS). The integrated structural cheminformatics research infrastructure compiled in the 3D-e-Chem-VM enables the design of new approaches in virtual ligand screening (Chemdb4VS), ligand-based metabolism prediction (SyGMa), and structure-based protein binding site comparison and bioisosteric replacement for ligand design (KRIPOdb). PMID:28125221

  12. The ChemCam Instrument Suite on the Mars Science Laboratory (MSL) Rover: Science Objectives and Mast Unit Description

    Science.gov (United States)

    Maurice, S.; Wiens, R. C.; Saccoccio, M.; Barraclough, B.; Gasnault, O.; Forni, O.; Mangold, N.; Baratoux, D.; Bender, S.; Berger, G.; Bernardin, J.; Berthé, M.; Bridges, N.; Blaney, D.; Bouyé, M.; Caïs, P.; Clark, B.; Clegg, S.; Cousin, A.; Cremers, D.; Cros, A.; DeFlores, L.; Derycke, C.; Dingler, B.; Dromart, G.; Dubois, B.; Dupieux, M.; Durand, E.; d'Uston, L.; Fabre, C.; Faure, B.; Gaboriaud, A.; Gharsa, T.; Herkenhoff, K.; Kan, E.; Kirkland, L.; Kouach, D.; Lacour, J.-L.; Langevin, Y.; Lasue, J.; Le Mouélic, S.; Lescure, M.; Lewin, E.; Limonadi, D.; Manhès, G.; Mauchien, P.; McKay, C.; Meslin, P.-Y.; Michel, Y.; Miller, E.; Newsom, H. E.; Orttner, G.; Paillet, A.; Parès, L.; Parot, Y.; Pérez, R.; Pinet, P.; Poitrasson, F.; Quertier, B.; Sallé, B.; Sotin, C.; Sautter, V.; Séran, H.; Simmonds, J. J.; Sirven, J.-B.; Stiglich, R.; Striebig, N.; Thocaven, J.-J.; Toplis, M. J.; Vaniman, D.

    2012-09-01

    ChemCam is a remote sensing instrument suite on board the "Curiosity" rover (NASA) that uses Laser-Induced Breakdown Spectroscopy (LIBS) to provide the elemental composition of soils and rocks at the surface of Mars from a distance of 1.3 to 7 m, and a telescopic imager to return high resolution context and micro-images at distances greater than 1.16 m. We describe five analytical capabilities: rock classification, quantitative composition, depth profiling, context imaging, and passive spectroscopy. They serve as a toolbox to address most of the science questions at Gale crater. ChemCam consists of a Mast-Unit (laser, telescope, camera, and electronics) and a Body-Unit (spectrometers, digital processing unit, and optical demultiplexer), which are connected by an optical fiber and an electrical interface. We then report on the development, integration, and testing of the Mast-Unit, and summarize some key characteristics of ChemCam. This confirmed that nominal or better than nominal performances were achieved for critical parameters, in particular power density (>1 GW/cm2). The analysis spot diameter varies from 350 μm at 2 m to 550 μm at 7 m distance. For remote imaging, the camera field of view is 20 mrad for 1024×1024 pixels. Field tests demonstrated that the resolution (˜90 μrad) made it possible to identify laser shots on a wide variety of images. This is sufficient for visualizing laser shot pits and textures of rocks and soils. An auto-exposure capability optimizes the dynamical range of the images. Dedicated hardware and software focus the telescope, with precision that is appropriate for the LIBS and imaging depths-of-field. The light emitted by the plasma is collected and sent to the Body-Unit via a 6 m optical fiber. The companion to this paper (Wiens et al. this issue) reports on the development of the Body-Unit, on the analysis of the emitted light, and on the good match between instrument performance and science specifications.

  13. The ChemCam Instrument Suite on the Mars Science Laboratory (MSL) Rover: Science Objectives and Mast Unit Description

    Science.gov (United States)

    Maurice, S.; Wiens, R.C.; Saccoccio, M.; Barraclough, B.; Gasnault, O.; Forni, O.; Mangold, N.; Baratoux, D.; Bender, S.; Berger, G.; Bernardin, J.; Berthé, M.; Bridges, N.; Blaney, D.; Bouyé, M.; Caïs, P.; Clark, B.; Clegg, S.; Cousin, A.; Cremers, D.; Cros, A.; DeFlores, L.; Derycke, C.; Dingler, B.; Dromart, G.; Dubois, B.; Dupieux, M.; Durand, E.; d'Uston, L.; Fabre, C.; Faure, B.; Gaboriaud, A.; Gharsa, T.; Herkenhoff, K.; Kan, E.; Kirkland, L.; Kouach, D.; Lacour, J.-L.; Langevin, Y.; Lasue, J.; Le Mouélic, S.; Lescure, M.; Lewin, E.; Limonadi, D.; Manhès, G.; Mauchien, P.; McKay, C.; Meslin, P.-Y.; Michel, Y.; Miller, E.; Newsom, Horton E.; Orttner, G.; Paillet, A.; Parès, L.; Parot, Y.; Pérez, R.; Pinet, P.; Poitrasson, F.; Quertier, B.; Sallé, B.; Sotin, C.; Sautter, V.; Séran, H.; Simmonds, J.J.; Sirven, J.-B.; Stiglich, R.; Striebig, N.; Thocaven, J.-J.; Toplis, M.J.; Vaniman, D.

    2012-01-01

    ChemCam is a remote sensing instrument suite on board the "Curiosity" rover (NASA) that uses Laser-Induced Breakdown Spectroscopy (LIBS) to provide the elemental composition of soils and rocks at the surface of Mars from a distance of 1.3 to 7 m, and a telescopic imager to return high resolution context and micro-images at distances greater than 1.16 m. We describe five analytical capabilities: rock classification, quantitative composition, depth profiling, context imaging, and passive spectroscopy. They serve as a toolbox to address most of the science questions at Gale crater. ChemCam consists of a Mast-Unit (laser, telescope, camera, and electronics) and a Body-Unit (spectrometers, digital processing unit, and optical demultiplexer), which are connected by an optical fiber and an electrical interface. We then report on the development, integration, and testing of the Mast-Unit, and summarize some key characteristics of ChemCam. This confirmed that nominal or better than nominal performances were achieved for critical parameters, in particular power density (>1 GW/cm2). The analysis spot diameter varies from 350 μm at 2 m to 550 μm at 7 m distance. For remote imaging, the camera field of view is 20 mrad for 1024×1024 pixels. Field tests demonstrated that the resolution (˜90 μrad) made it possible to identify laser shots on a wide variety of images. This is sufficient for visualizing laser shot pits and textures of rocks and soils. An auto-exposure capability optimizes the dynamical range of the images. Dedicated hardware and software focus the telescope, with precision that is appropriate for the LIBS and imaging depths-of-field. The light emitted by the plasma is collected and sent to the Body-Unit via a 6 m optical fiber. The companion to this paper (Wiens et al. this issue) reports on the development of the Body-Unit, on the analysis of the emitted light, and on the good match between instrument performance and science specifications.

  14. Interactions between volatile organic compounds and reactive halogen in the tropical marine atmosphere using WRF-Chem

    Science.gov (United States)

    Badia, Alba; Reeves, Claire E.; Baker, Alex; Volkamer, Rainer; von Glasow, Roland

    2016-04-01

    Halogen species (chlorine, bromine and iodine) are known to play an important role in the chemistry and oxidizing capacity of the troposphere, particularly in the marine boundary layer (MBL). Reactive halogens cause ozone (O3) destruction, change the HOx and NOX partitioning, affect the oxidation of volatile organic compounds (VOCs) and mercury, reduce the lifetime of methane, and take part in new particle formation. Numerical models predicted that reactive halogen compounds account for 30% of O3 destruction in the MBL and 5-20% globally. There are indications that the chemistry of reactive halogens and oxygenated VOCs (OVOCs) in the tropics are inter-related. Moreover, the presence of aldehydes, such as glyoxal (CHOCHO), has a potential impact on radical cycling and secondary organic aerosol (SOA) formation in the MBL and free troposphere (FT). Model calculations suggest aldehydes to be an important sink for bromine atoms and hence competition for their reaction with O3 forming BrO and so illustrating a link between the cycles of halogens and OVOCs in the marine atmosphere. The main objective of this contribution is to investigate the atmospheric chemistry in the tropical East Pacific with a focus on reactive halogens and OVOCs and their links using the latest version of the Weather Research and Forecasting (WRF) model coupled with Chemistry (WRF-Chem) and field data from the TORERO campaign. WRF-Chem is a highly flexible community model for atmospheric research where aerosol-radiation-cloud feedback processes are taken into account. Our current reaction mechanism in WRF-Chem is based on the MOZART mechanism and has been extended to include bromine, chlorine and iodine chemistry. The MOZART mechanism includes detailed gas-phase chemistry of CHOCHO formation as well as state-of-the-science pathways to form SOA. Oceanic emissions of aldehydes, including CHOCHO, and of organic halogens based on measurements from the TORERO campaign have been added into the model. Sea

  15. Spatio-temporal variability of aerosols over East China inferred by merged visibility-GEOS-Chem aerosol optical depth

    Science.gov (United States)

    Lin, Jintai; Li, Jing

    2016-05-01

    Long-term visibility measurements offer useful information for aerosol and climate change studies. Recently, a new technique to converting visibility measurements to aerosol optical depth (AOD) has been developed on a station-to-station basis (Lin et al., 2014). However, factors such as human observation differences and local meteorological conditions often impair the spatial consistency of the visibility converted AOD dataset. Here we further adopt AOD spatial information from a chemical transport model GEOS-Chem, and merge visibility inferred and modeled early-afternoon AOD over East China on a 0.667° long. × 0.5° lat. grid for 2005-2012. Comparisons with MODIS/Aqua retrieved AOD and subsequent spectral decomposition analyses show that the merged dataset successfully corrects the low bias in the model while preserving its spatial pattern, resulting in very good agreement with MODIS in both magnitude and spatio-temporal variability. The low bias is reduced from 0.10 in GEOS-Chem AOD to 0.04 in the merged data averaged over East China, and the correlation in the seasonal and interannual variability between MODIS and merged AOD is well above 0.75 for most regions. Comparisons between the merged and AERONET data also show an overall small bias and high correlation. The merged dataset reveals four major pollution hot spots in China, including the North China Plain, the Yangtze River Delta, the Pearl River Delta and the Sichuan Basin, consistent with previous works. AOD peaks in spring-summer over the North China Plain and Yangtze River Delta and in spring over the Pearl River Delta, with no distinct seasonal cycle over the Sichuan Basin. The merged AOD has the largest difference from MODIS over the Sichuan Basin. We also discuss possible benefits of visibility based AOD data that correct the sampling bias in MODIS retrievals related to cloud-free sampling and misclassified heavy haze conditions.

  16. Soil Diversity and Hydration as Observed by ChemCam at Gale Crater, Mars

    Science.gov (United States)

    Meslin, P.-Y.; Gasnault, O.; Forni, O.; Schröder, S.; Cousin, A.; Berger, G.; Clegg, S. M.; Lasue, J.; Maurice, S.; Sautter, V.; Le Mouélic, S.; Wiens, R. C.; Fabre, C.; Goetz, W.; Bish, D.; Mangold, N.; Ehlmann, B.; Lanza, N.; Harri, A.-M.; Anderson, R.; Rampe, E.; McConnochie, T. H.; Pinet, P.; Blaney, D.; Léveillé, R.; Archer, D.; Barraclough, B.; Bender, S.; Blake, D.; Blank, J. G.; Bridges, N.; Clark, B. C.; DeFlores, L.; Delapp, D.; Dromart, G.; Dyar, M. D.; Fisk, M.; Gondet, B.; Grotzinger, J.; Herkenhoff, K.; Johnson, J.; Lacour, J.-L.; Langevin, Y.; Leshin, L.; Lewin, E.; Madsen, M. B.; Melikechi, N.; Mezzacappa, A.; Mischna, M. A.; Moores, J. E.; Newsom, H.; Ollila, A.; Perez, R.; Renno, N.; Sirven, J.-B.; Tokar, R.; de la Torre, M.; d'Uston, L.; Vaniman, D.; Yingst, A.; Kemppinen, Osku; Minitti, Michelle; Cremers, David; Bell, James F.; Edgar, Lauren; Farmer, Jack; Godber, Austin; Wadhwa, Meenakshi; Wellington, Danika; McEwan, Ian; Newman, Claire; Richardson, Mark; Charpentier, Antoine; Peret, Laurent; King, Penelope; Weigle, Gerald; Schmidt, Mariek; Li, Shuai; Milliken, Ralph; Robertson, Kevin; Sun, Vivian; Baker, Michael; Edwards, Christopher; Farley, Kenneth; Griffes, Jennifer; Miller, Hayden; Newcombe, Megan; Pilorget, Cedric; Rice, Melissa; Siebach, Kirsten; Stack, Katie; Stolper, Edward; Brunet, Claude; Hipkin, Victoria; Marchand, Geneviève; Sánchez, Pablo Sobrón; Favot, Laurent; Cody, George; Steele, Andrew; Flückiger, Lorenzo; Lees, David; Nefian, Ara; Martin, Mildred; Gailhanou, Marc; Westall, Frances; Israël, Guy; Agard, Christophe; Baroukh, Julien; Donny, Christophe; Gaboriaud, Alain; Guillemot, Philippe; Lafaille, Vivian; Lorigny, Eric; Paillet, Alexis; Pérez, René; Saccoccio, Muriel; Yana, Charles; Armiens-Aparicio, Carlos; Rodríguez, Javier Caride; Blázquez, Isaías Carrasco; Gómez, Felipe Gómez; Gómez-Elvira, Javier; Hettrich, Sebastian; Malvitte, Alain Lepinette; Jiménez, Mercedes Marín; Martínez-Frías, Jesús; Martín-Soler, Javier; Martín-Torres, F. Javier; Jurado, Antonio Molina; Mora-Sotomayor, Luis; Caro, Guillermo Muñoz; López, Sara Navarro; Peinado-González, Verónica; Pla-García, Jorge; Manfredi, José Antonio Rodriguez; Romeral-Planelló, Julio José; Fuentes, Sara Alejandra Sans; Martinez, Eduardo Sebastian; Redondo, Josefina Torres; Urqui-O'Callaghan, Roser; Mier, María-Paz Zorzano; Chipera, Steve; Mauchien, Patrick; Manning, Heidi; Fairén, Alberto; Hayes, Alexander; Joseph, Jonathan; Squyres, Steven; Sullivan, Robert; Thomas, Peter; Dupont, Audrey; Lundberg, Angela; DeMarines, Julia; Grinspoon, David; Reitz, Günther; Prats, Benito; Atlaskin, Evgeny; Genzer, Maria; Haukka, Harri; Kahanpää, Henrik; Kauhanen, Janne; Kemppinen, Osku; Paton, Mark; Polkko, Jouni; Schmidt, Walter; Siili, Tero; Wray, James; Wilhelm, Mary Beth; Poitrasson, Franck; Patel, Kiran; Gorevan, Stephen; Indyk, Stephen; Paulsen, Gale; Gupta, Sanjeev; Schieber, Juergen; Geffroy, Claude; Baratoux, David; Cros, Alain; Lee, Qiu-Mei; Pallier, Etienne; Parot, Yann; Toplis, Mike; Brunner, Will; Heydari, Ezat; Achilles, Cherie; Oehler, Dorothy; Sutter, Brad; Cabane, Michel; Coscia, David; Israël, Guy; Szopa, Cyril; Robert, François; Nachon, Marion; Buch, Arnaud; Stalport, Fabien; Coll, Patrice; François, Pascaline; Raulin, François; Teinturier, Samuel; Cameron, James; Dingler, Robert; Jackson, Ryan Steele; Johnstone, Stephen; Little, Cynthia; Nelson, Tony; Williams, Richard B.; Jones, Andrea; Kirkland, Laurel; Treiman, Allan; Baker, Burt; Cantor, Bruce; Caplinger, Michael; Davis, Scott; Duston, Brian; Edgett, Kenneth; Fay, Donald; Hardgrove, Craig; Harker, David; Herrera, Paul; Jensen, Elsa; Kennedy, Megan R.; Krezoski, Gillian; Krysak, Daniel; Lipkaman, Leslie; Malin, Michael; McCartney, Elaina; McNair, Sean; Nixon, Brian; Posiolova, Liliya; Ravine, Michael; Salamon, Andrew; Saper, Lee; Stoiber, Kevin; Supulver, Kimberley; Van Beek, Jason; Van Beek, Tessa; Zimdar, Robert; French, Katherine Louise; Iagnemma, Karl; Miller, Kristen; Summons, Roger; Goesmann, Fred; Hviid, Stubbe; Johnson, Micah; Lefavor, Matthew; Lyness, Eric; Breves, Elly; Fassett, Caleb; Bristow, Thomas; DesMarais, David; Edwards, Laurence; Haberle, Robert; Hoehler, Tori; Hollingsworth, Jeff; Kahre, Melinda; Keely, Leslie; McKay, Christopher; Wilhelm, Mary Beth; Bleacher, Lora; Brinckerhoff, William; Choi, David; Conrad, Pamela; Dworkin, Jason P.; Eigenbrode, Jennifer; Floyd, Melissa; Freissinet, Caroline; Garvin, James; Glavin, Daniel; Harpold, Daniel; Jones, Andrea; Mahaffy, Paul; Martin, David K.; McAdam, Amy; Pavlov, Alexander; Raaen, Eric; Smith, Michael D.; Stern, Jennifer; Tan, Florence; Trainer, Melissa; Meyer, Michael; Posner, Arik; Voytek, Mary; Anderson, Robert C.; Aubrey, Andrew; Beegle, Luther W.; Behar, Alberto; Brinza, David; Calef, Fred; Christensen, Lance; Crisp, Joy A.; Feldman, Jason; Feldman, Sabrina; Flesch, Gregory; Hurowitz, Joel; Jun, Insoo; Keymeulen, Didier; Maki, Justin; Morookian, John Michael; Parker, Timothy; Pavri, Betina; Schoppers, Marcel; Sengstacken, Aaron; Simmonds, John J.; Spanovich, Nicole; Vasavada, Ashwin R.; Webster, Christopher R.; Yen, Albert; Cucinotta, Francis; Jones, John H.; Ming, Douglas; Morris, Richard V.; Niles, Paul; Nolan, Thomas; Radziemski, Leon; Berman, Daniel; Dobrea, Eldar Noe; Williams, Rebecca M. E.; Lewis, Kevin; Cleghorn, Timothy; Huntress, Wesley; Manhès, Gérard; Hudgins, Judy; Olson, Timothy; Stewart, Noel; Sarrazin, Philippe; Grant, John; Vicenzi, Edward; Wilson, Sharon A.; Bullock, Mark; Ehresmann, Bent; Hamilton, Victoria; Hassler, Donald; Peterson, Joseph; Rafkin, Scot; Zeitlin, Cary; Fedosov, Fedor; Golovin, Dmitry; Karpushkina, Natalya; Kozyrev, Alexander; Litvak, Maxim; Malakhov, Alexey; Mitrofanov, Igor; Mokrousov, Maxim; Nikiforov, Sergey; Prokhorov, Vasily; Sanin, Anton; Tretyakov, Vladislav; Varenikov, Alexey; Vostrukhin, Andrey; Kuzmin, Ruslan; Wolff, Michael; McLennan, Scott; Botta, Oliver; Drake, Darrell; Bean, Keri; Lemmon, Mark; Schwenzer, Susanne P.; Lee, Ella Mae; Sucharski, Robert; Hernández, Miguel Ángel de Pablo; Ávalos, Juan José Blanco; Ramos, Miguel; Kim, Myung-Hee; Malespin, Charles; Plante, Ianik; Muller, Jan-Peter; Navarro-González, Rafael; Ewing, Ryan; Boynton, William; Downs, Robert; Fitzgibbon, Mike; Harshman, Karl; Morrison, Shaunna; Dietrich, William; Kortmann, Onno; Palucis, Marisa; Sumner, Dawn Y.; Williams, Amy; Lugmair, Günter; Wilson, Michael A.; Rubin, David; Jakosky, Bruce; Balic-Zunic, Tonci; Frydenvang, Jens; Jensen, Jaqueline Kløvgaard; Kinch, Kjartan; Koefoed, Asmus; Stipp, Susan Louise Svane; Boyd, Nick; Campbell, John L.; Gellert, Ralf; Perrett, Glynis; Pradler, Irina; VanBommel, Scott; Jacob, Samantha; Owen, Tobias; Rowland, Scott; Atlaskin, Evgeny; Savijärvi, Hannu; Boehm, Eckart; Böttcher, Stephan; Burmeister, Sönke; Guo, Jingnan; Köhler, Jan; García, César Martín; Mueller-Mellin, Reinhold; Wimmer-Schweingruber, Robert; Bridges, John C.; Benna, Mehdi; Franz, Heather; Bower, Hannah; Brunner, Anna; Blau, Hannah; Boucher, Thomas; Carmosino, Marco; Atreya, Sushil; Elliott, Harvey; Halleaux, Douglas; Rennó, Nilton; Wong, Michael; Pepin, Robert; Elliott, Beverley; Spray, John; Thompson, Lucy; Gordon, Suzanne; Williams, Joshua; Vasconcelos, Paulo; Bentz, Jennifer; Nealson, Kenneth; Popa, Radu; Kah, Linda C.; Moersch, Jeffrey; Tate, Christopher; Day, Mackenzie; Kocurek, Gary; Hallet, Bernard; Sletten, Ronald; Francis, Raymond; McCullough, Emily; Cloutis, Ed; ten Kate, Inge Loes; Kuzmin, Ruslan; Arvidson, Raymond; Fraeman, Abigail; Scholes, Daniel; Slavney, Susan; Stein, Thomas; Ward, Jennifer; Berger, Jeffrey

    2013-09-01

    The ChemCam instrument, which provides insight into martian soil chemistry at the submillimeter scale, identified two principal soil types along the Curiosity rover traverse: a fine-grained mafic type and a locally derived, coarse-grained felsic type. The mafic soil component is representative of widespread martian soils and is similar in composition to the martian dust. It possesses a ubiquitous hydrogen signature in ChemCam spectra, corresponding to the hydration of the amorphous phases found in the soil by the CheMin instrument. This hydration likely accounts for an important fraction of the global hydration of the surface seen by previous orbital measurements. ChemCam analyses did not reveal any significant exchange of water vapor between the regolith and the atmosphere. These observations provide constraints on the nature of the amorphous phases and their hydration.

  17. Soil diversity and hydration as observed by ChemCam at Gale crater, Mars.

    Science.gov (United States)

    Meslin, P-Y; Gasnault, O; Forni, O; Schröder, S; Cousin, A; Berger, G; Clegg, S M; Lasue, J; Maurice, S; Sautter, V; Le Mouélic, S; Wiens, R C; Fabre, C; Goetz, W; Bish, D; Mangold, N; Ehlmann, B; Lanza, N; Harri, A-M; Anderson, R; Rampe, E; McConnochie, T H; Pinet, P; Blaney, D; Léveillé, R; Archer, D; Barraclough, B; Bender, S; Blake, D; Blank, J G; Bridges, N; Clark, B C; DeFlores, L; Delapp, D; Dromart, G; Dyar, M D; Fisk, M; Gondet, B; Grotzinger, J; Herkenhoff, K; Johnson, J; Lacour, J-L; Langevin, Y; Leshin, L; Lewin, E; Madsen, M B; Melikechi, N; Mezzacappa, A; Mischna, M A; Moores, J E; Newsom, H; Ollila, A; Perez, R; Renno, N; Sirven, J-B; Tokar, R; de la Torre, M; d'Uston, L; Vaniman, D; Yingst, A

    2013-09-27

    The ChemCam instrument, which provides insight into martian soil chemistry at the submillimeter scale, identified two principal soil types along the Curiosity rover traverse: a fine-grained mafic type and a locally derived, coarse-grained felsic type. The mafic soil component is representative of widespread martian soils and is similar in composition to the martian dust. It possesses a ubiquitous hydrogen signature in ChemCam spectra, corresponding to the hydration of the amorphous phases found in the soil by the CheMin instrument. This hydration likely accounts for an important fraction of the global hydration of the surface seen by previous orbital measurements. ChemCam analyses did not reveal any significant exchange of water vapor between the regolith and the atmosphere. These observations provide constraints on the nature of the amorphous phases and their hydration.

  18. Air pollution forecasting by coupled atmosphere-fire model WRF and SFIRE with WRF-Chem

    CERN Document Server

    Kochanski, Adam K; Mandel, Jan; Clements, Craig B

    2013-01-01

    Atmospheric pollution regulations have emerged as a dominant obstacle to prescribed burns. Thus, forecasting the pollution caused by wildland fires has acquired high importance. WRF and SFIRE model wildland fire spread in a two-way interaction with the atmosphere. The surface heat flux from the fire causes strong updrafts, which in turn change the winds and affect the fire spread. Fire emissions, estimated from the burning organic matter, are inserted in every time step into WRF-Chem tracers at the lowest atmospheric layer. The buoyancy caused by the fire then naturally simulates plume dynamics, and the chemical transport in WRF-Chem provides a forecast of the pollution spread. We discuss the choice of wood burning models and compatible chemical transport models in WRF-Chem, and demonstrate the results on case studies.

  19. Calibrating the ChemCam LIBS for Carbonate Minerals on Mars

    Science.gov (United States)

    Wiens, Roger C.; Clegg, Samuel M.; Ollila, Ann M.; Barefield, James E.; Lanza, Nina; Newsom, Horton E.

    2009-01-01

    The ChemCam instrument suite on board the NASA Mars Science Laboratory (MSL) rover includes the first LIBS instrument for extraterrestrial applications. Here we examine carbonate minerals in a simulated martian environment using the LIDS technique in order to better understand the in situ signature of these materials on Mars. Both chemical composition and rock type are determined using multivariate analysis (MVA) techniques. Composition is confirmed using scanning electron microscopy (SEM) techniques. Our initial results suggest that ChemCam can recognize and differentiate between carbonate materials on Mars.

  20. Calibrating the ChemCam LIBS for carbonate minerals on Mars

    Energy Technology Data Exchange (ETDEWEB)

    Wiens, Roger C [Los Alamos National Laboratory; Clegg, Samuel M [Los Alamos National Laboratory; Ollila, Ann M [Los Alamos National Laboratory; Barefield, James E [Los Alamos National Laboratory; Lanza, Nina [Los Alamos National Laboratory; Newsom, Horton E [Los Alamos National Laboratory

    2009-01-01

    The ChemCam instrument suite on board the NASA Mars Science Laboratory (MSL) rover includes the first LIBS instrument for extraterrestrial applications. Here we examine carbonate minerals in a simulated martian environment using the LIDS technique in order to better understand the in situ signature of these materials on Mars. Both chemical composition and rock type are determined using multivariate analysis (MVA) techniques. Composition is confirmed using scanning electron microscopy (SEM) techniques. Our initial results suggest that ChemCam can recognize and differentiate between carbonate materials on Mars.

  1. Calcium Sulfate Characterized by ChemCam/Curiosity at Gale Crater, Mars

    Science.gov (United States)

    Nachon, M.; Clegg, S. N.; Mangold, N.; Schroeder, S.; Kah, L. C.; Dromart, G.; Ollila, A.; Johnson, J. R.; Oehler, D. Z.; Bridges, J. C.; LeMouelic, S.; Forni, O.; Wiens, R. C.; Rapin, W.; Anderson, R. B.; Blaney, D. L.; Bell, J. F. , III; Clark, B.; Cousin, A.; Dyar, M. D.; Ehlmann, B.; Fabre, C.; Gasnault, O.; Grotzinger, J.; Lasue, J.; Lewin, E.; Leveille, R.; McLennan, S.; Maurice, S.; Meslin, P.-Y.; Rice, M.; Squyres, S. W.; Stack, K.; Sumner, D. Y.; Vaniman, D.; Wellington, D.

    2014-01-01

    Onboard the Mars Science Laboratory (MSL) Curiosity rover, the ChemCam instrument consists of :(1) a Laser-Induced Breakdown Spectrometer (LIBS) for elemental analysis of the targets [1;2] and (2) a Remote Micro Imager (RMI), for the imaging context of laser analysis [3]. Within the Gale crater, Curiosity traveled from Bradbury Landing through the Rocknest region and into Yellowknife Bay (YB). In the latter, abundant light-toned fracture-fill material were seen [4;5]. ChemCam analysis demonstrate that those fracture fills consist of calcium sulfates [6].

  2. [Nutrition and child development II; a comparison of physical development in two school children groups with different income level (Rev Clin Esp 1944; 12:155-164) ].

    Science.gov (United States)

    Grande Covián, F; Rof Carballo, J; Jiménez García, F

    2014-09-01

    El estudio comparativo de dos grupos de niños en edad escolar y de nivel económico diferente demuestra que los que pertenecen a un suburbio madrileño económicamente pobre sufren un retraso en el crecimiento que se caracteriza por una talla y un peso inferiores en relación con la edad. El retraso del peso corporal es proporcionalmente mayor al de la talla. Cuando se calcula según WETZEL la edad que teóricamente corresponde al desarrollo corporal de estos niños se observa un retraso de 2,94 años para una edad término medio de 10,14 años. El retraso global del desarrollo somático representa por tanto el 29 por 100 de la edad cronológica media. Este retraso en el desarrollo debe atribuirse principalmente a causas dietéticas y no solo a carencias específicas, sino sobre todo a insuficiencia cuantitativa en la dieta consumida. Desde el punto de vista cualitativo es probablemente la falta de leche en la dieta uno de los más importantes factores en la génesis de este trastorno del desarrollo.

  3. Comment on ``Unified explanation of the anomalous dynamic properties of highly asymmetric polymer blends'' [J. Chem. Phys. 138, 054903 (2013)

    Science.gov (United States)

    Colmenero, J.

    2013-05-01

    In a recent paper by Ngai and Capaccioli ["Unified explanation of the anomalous dynamic properties of highly asymmetric polymer blends," J. Chem. Phys. 138, 054903 (2013), 10.1063/1.4789585] the authors claimed that the so-called coupling model (CM) provides a unified explanation of all dynamical anomalies that have been reported for dynamically asymmetric blends over last ten years. Approximately half of the paper is devoted to chain-dynamic properties involving un-entangled polymers. According to the authors, the application of the CM to these results is based on the existence of a crossover at a time tc ≈ 1-2 ns of the magnitudes describing chain-dynamics. Ngai and Capaccioli claimed that the existence of such a crossover is supported by the neutron scattering and MD-simulation results, corresponding to the blend poly(methyl methacrylate)/poly(ethylene oxide), by Niedzwiedz et al. [Phys. Rev. Lett. 98, 168301 (2007), 10.1103/PhysRevLett.98.168301] and Brodeck et al. [Macromolecules 43, 3036 (2010), 10.1021/ma902820a], respectively. Being one of the authors of these two papers, I will demonstrate here that there is no evidence supporting such a crossover in the data reported in these papers.

  4. NutriChem 2.0: exploring the effect of plant-based foods on human health and drug efficacy

    DEFF Research Database (Denmark)

    Ni, Yueqiong; Jensen, Kasper; Kouskoumvekaki, Eirini

    2017-01-01

    NutriChem is a database generated by text mining of 21 million MEDLINE abstracts that links plant-based foods with their small molecule components and human health effect. In this new, second release of NutriChem (NutriChem 2.0) we have integrated information on overlapping protein targets between...... FDA-approved drugs and small compounds in plant-based foods, which may have implications on drug pharmacokinetics and pharmacodynamics. NutriChem 2.0 contains predicted interactions between 428 drugs and 339 foods, supported by 107 jointly targeted proteins. Chemical bioactivity data were integrated...

  5. Links to Other DBs (based on PubChem) - NBDC NikkajiRDF | LSDB Archive [Life Science Database Archive metadata

    Lifescience Database Archive (English)

    Full Text Available imple search URL - Data acquisition method The data was created from the mapping ...List Contact us NBDC NikkajiRDF Links to Other DBs (based on PubChem) Data detail Data name Links to Other D...ckathon ). Data file File name: NBDC_NikkajiRDF_link2OtherDBs_basedOnPubChem.tar.gz File URL: ftp://ftp.bios...ciencedbc.jp/archive/nikkaji/LATEST/NBDC_NikkajiRDF_link2OtherDBs_basedOnPubChem.tar.gz File size: 46.1 MB S... Policy | Contact Us Links to Other DBs (based on PubChem) - NBDC NikkajiRDF | LSDB Archive ...

  6. Compositions of Sub-Millimeter-Size Clasts seen by ChemCam in Martian Soils at Gale : A Window Into the Production processes of Soils

    Science.gov (United States)

    Cousin, A.; Meslin, P.; Forni, O.; Rapin, W.; Tokar, R. L.; Fabre, C.; Wiens, R. C.; Gasnault, O.; Ollila, A.; Maurice, S.; Lasue, J.; Sautter, V.; Clegg, S. M.; Le Mouélic, S.; Dromart, G.; Mangold, N.; Berger, G.; Team, M.

    2013-12-01

    Curiosity landed the August 6, 2012 in Gale Crater, Mars. With its 80 kg payload, this rover possesses unique analytical capabilities to investigate the chemistry and mineralogy of the Martian soil. In particular, the ChemCam laser-induced breakdown spectroscopy (LIBS) instrument allows shallow (mm to cm) soil depth profile analysis, thanks to shot-to-shot spectra acquisition (usually 30 laser shots are performed, but many more can be done). This instrument gives for the first time a good opportunity to carry out large numbers of analyses on soil chemistry and its homogeneity at fine spatial scales (from 360 to 550 μm [Maurice et al, 2012]). This study is focused on the geochemical diversity observed between different soil separates, in particular between fine sand and coarse sand particles, whose mobility and geographical origin are likely to be different. Previous missions have shown that the soils have a uniform composition planet-wide [Yen et al., 2005]. Analyses performed by the APXS and by ChemCam in an aeolian sand shadow and in its vicinity extend this result to the fine-grained soils encountered in Gale Crater [Blake et al., 2013; Meslin et al., 2013]. However, ChemCam has sampled more than 170 soils during the first 250 sols, and has revealed the presence of three kinds of soils in Gale: i) mm-sized grains of felsic composition, usually encountered in the hummocky unit, ii) mafic, fine-grained soils found at Rocknest and throughout the rover traverse, and iii) soils with an intermediate composition, possibly as a result of mechanical mixing between the two former categories, or possibly chemically distinct [Meslin et al, 2013]. To follow up with this analysis, the composition of coarse sand grains was investigated using the spectra acquired shot by shot. Independent Component Analysis (ICA) [Forni et al., 2013] shows that there are two principal groups of clasts. Spectral analysis confirms that a first group is enriched in Na, Si, Ca and Al, whereas the

  7. A statistical downscaling approach for roadside NO2 concentrations: Application to a WRF-Chem study for Berlin

    Science.gov (United States)

    Kuik, Friderike; Lauer, Axel; von Schneidemesser, Erika; Butler, Tim

    2017-04-01

    Many European cities continue to struggle with meeting the European air quality limits for NO2. In Berlin, Germany, most of the exceedances in NO2 recorded at monitoring sites near busy roads can be largely attributed to emissions from traffic. In order to assess the impact of changes in traffic emissions on air quality at policy relevant scales, we combine the regional atmosphere-chemistry transport model WRF-Chem at a resolution of 1kmx1km with a statistical downscaling approach. Here, we build on the recently published study evaluating the performance of a WRF-Chem setup in representing observed urban background NO2 concentrations from Kuik et al. (2016) and extend this setup by developing and testing an approach to statistically downscale simulated urban background NO2 concentrations to street level. The approach uses a multilinear regression model to relate roadside NO2 concentrations observed with the municipal monitoring network with observed NO2 concentrations at urban background sites and observed traffic counts. For this, the urban background NO2 concentrations are decomposed into a long term, a synoptic and a diurnal component using the Kolmogorov-Zurbenko filtering method. We estimate the coefficients of the regression model for five different roadside stations in Berlin representing different street types. In a next step we combine the coefficients with simulated urban background concentrations and observed traffic counts, in order to estimate roadside NO2 concentrations based on the results obtained with WRF-Chem at the five selected stations. In a third step, we extrapolate the NO2 concentrations to all major roads in Berlin. The latter is based on available data for Berlin of daily mean traffic counts, diurnal and weekly cycles of traffic as well as simulated urban background NO2 concentrations. We evaluate the NO2 concentrations estimated with this method at street level for Berlin with additional observational data from stationary measurements and

  8. Igneous composition vaiations determined by ChemCam along Curiosity's traverse from Bradbury to Rocknest area at Gale crater, Mars

    Science.gov (United States)

    Sautter, Violaine; MSL Science Team

    2013-04-01

    Since landing in Gale Crater (-4.59, 137,44°) the rover Curiosity, has driven during the first 90 sols, 420 meter east descending ∼ 20m from the Bradbury Landing site towards Glenelg. From sols 13 on, the ChemCam instrument suite performed compositional and imaging analyses of rocks and soils along the route. Each Chem- Cam LIBS observations covers a spot between 350 and 550 μm dia thus individual observations generally do not represent the whole rock composition but rather represent individual grains or a mixture thereof. Most of observations consist of a linear 5-point raster or a 3 x 3 grid. All major elements were regularly reported together with minor and trace elements. During the traverse, two distinct zones have been characterized: Zone I, from sol 0 to sol 47 (i.e. 280 meter traverse), belongs to the Humocky terrains supposed to be a part of the alluvial fan below Peace Vallis, which descends from the crater rim to the Northwest. It is defined by abundant gravels and igneous float rocks and isolated conglomerate outcrops. Rock textures indicate a high ratio of intrusive over extrusive: plutonic rocks vary from homogenous grain size either coarse (1-3mm grains Mara) or fine grained (less than 300 m Coronation) to variable grain size within a given rock (Jake-M). Some contain abundant laths of whitish minerals. ChemCam analyses are Si-rich (up to 60% wt.% or more) together with high Al (more than 15%) and high alkali (Na > K) in a range expected for alkali feldspar compositions. The lowest Si content correlates with low Al and high Fe consistent with ferromagnesian composition. The highest Si content (Stark a white vesicular rock) could indicate the presence of quartz. Clasts analyzed in one conglomerate (Link) had a range of compositions dominated by feldspathic material consistent with loose pebbles in the area and igneous porphyroblast. Beyond Anton soil (sol48), Curiosity entered zone II, transitional to a more distal unit with respect to the fan

  9. Introduction to the Spring 2014 ConfChem on the Flipped Classroom

    Science.gov (United States)

    Luker, Chris; Muzyka, Jennifer; Belford, Robert

    2015-01-01

    Students' active engagement is one of the most critical challenges to any successful learning environment. The blending of active engagement along with rich, meaningful content is necessary for chemical educators to re-examine the purpose of the chemistry classroom. The Spring 2014 ConfChem conference, Flipped Classroom, was held from May 9 to…

  10. The ChemScreen project to design a pragmatic alternative approachto predict reproductive toxicity of chemicals

    NARCIS (Netherlands)

    Van der Burg, B.; Wedebye, E.B.; Dietrich, D.R.; Jaworska, J.; Mangelsdorf, I.; Paune, E.; Schwarz, M.; Piersma, A.H.; Kroese, E.D.

    2015-01-01

    There is a great need for rapid testing strategies for reproductive toxicity testing, avoiding animal use.The EU Framework program 7 project ChemScreen aimed to fill this gap in a pragmatic manner prefer-ably using validated existing tools and place them in an innovative alternative testing

  11. Prediction of Ozone Concentrations over the Sea of Japan Coastal Area Using WRF/Chem Model

    Directory of Open Access Journals (Sweden)

    Khandakar Md Habib Al Razi

    2012-01-01

    Full Text Available The fully coupled WRF/Chem (Weather Research and Forecasting/Chemistry model is used to simulate air quality over the Sea of Japan coastal area. Anthropogenic surface emissions database used as input for this model are mainly based on Global hourly emissions data (dust, sea salt, biomass burning, RETRO (REanalysis of the TROpospheric chemical composition, GEIA (Global Emissions Inventory Activity and POET (Precursors of ozone and their Effects in the Troposphere. Climatologic concentrations of particulate matters derived from Regional acid Deposition Model (RADM2 chemical mechanism and Secondary Organic Aerosol Model (MADE/SORGAM with aqueous reaction were used to deduce the corresponding aerosols fluxes for input to the WRF/Chem. The model was firstly integrated for 48 hours continuously starting from 00:00 UTC of 14 March 2008 to evaluate ozone concentrations and other precursor pollutants were analyzed. WPS meteorological data were used for the simulation of WRF/Chem model in this study. Despite the low resolution of the area global emissions and the weak density of the local point emissions, it has been found that WRF/Chem simulates quite well with the diurnal variation of the chemical species concentrations over the Sea of Japan coastal area. The simulations conducted in this study showed that due to the geographical and climatologically characteristics, it is still environmentally friendly by the transported pollutants in this region.

  12. Guide for Teaching Chemistry-Physics Combined 1-2, 3-4 (PSSC - CHEMS).

    Science.gov (United States)

    Millstone, H. George

    This guide is written for a combined physics-chemistry course taught over a two-year period. The subject matter contains the major ideas in Chemical Education Materials Study (CHEMS) Chemistry and Physical Science Study Committee (PSSC) Physics. The guide includes discussion of text references, laboratory experiments, films, testing and evaluation…

  13. Rocknest, Bradbury Plateau, and Kimberly: Iron Cemented Sediments Observed in Gale Crater with ChemCam

    Science.gov (United States)

    Blaney, D. L.; Wiens, R. C.; Maurice, S.; Clegg, S. M.; Anderson, R. B.; Kahn, L. C.; Le Mouélic, S.; Ollila, A.; Gerger, G.; Bridges, J. C.; Cousin, A.; Clark, B.; Dyar, M. D.; King, P. L.; Mangold, N.; Meslin, P. Y.; Newsom, H.; Schröder, S.; Rowland, S.; Johnson, J.; Edgar, L.; Forni, O.; Schmidt, M.; Goetz, W.; Stack, K.; Sumner, D.; Fisk, M.; Maden, M. B.; Tokar, R.; MSL Science Team

    2014-07-01

    Numerous locations with Fe-rich cements were identified at Gale Crater with ChemCam. This indicates that Fe-rich waters were widespread in the area explored. Rocks also experienced different diagenetic histories involving Mg loss, sulfates, and CaF.

  14. Web search and data mining of natural products and their bioactivities in PubChem.

    Science.gov (United States)

    Ming, Hao; Tiejun, Cheng; Yanli, Wang; Stephen, Bryant H

    2013-10-01

    Natural products, as major resources for drug discovery historically, are gaining more attentions recently due to the advancement in genomic sequencing and other technologies, which makes them attractive and amenable to drug candidate screening. Collecting and mining the bioactivity information of natural products are extremely important for accelerating drug development process by reducing cost. Lately, a number of publicly accessible databases have been established to facilitate the access to the chemical biology data for small molecules including natural products. Thus, it is imperative for scientists in related fields to exploit these resources in order to expedite their researches on natural products as drug leads/candidates for disease treatment. PubChem, as a public database, contains large amounts of natural products associated with bioactivity data. In this review, we introduce the information system provided at PubChem, and systematically describe the applications for a set of PubChem web services for rapid data retrieval, analysis, and downloading of natural products. We hope this work can serve as a starting point for the researchers to perform data mining on natural products using PubChem.

  15. Soil diversity and hydration as observed by ChemCam at Gale Crater, Mars

    NARCIS (Netherlands)

    Meslin, P.-Y.; Gasnault, O.; Forni, O.; Schröder, S.; Cousin, A.; Berger, G.; Clegg, S.M.; Lasue, J.; Maurice, S.; Sautter, V.; Le Mouélic, S.; Wiens, R.C.; Fabre, C.; Goetz, W.; Bish, D.; Mangold, N.; Ehlmann, B.; Lanza, N.; Harri, A.-M.; Anderson, R.; Rampe, E.; McConnochie, T.H.; Pinet, P.; Blaney, D.; Léveillé, R.; Archer, D.; Barraclough, B.; Bender, S.; Blake, D.; Blank, J.G.; Bridges, N.; Clark, B.C.; DeFlores, L.; Delapp, D.; Dromart, G.; Dyar, M.D.; Fisk, M.; Gondet, B.; Grotzinger, J.; Herkenhoff, K.; Johnson, J.; Lacour, J.-L.; Langevin, Y.; Leshin, L.; Lewin, E.; Madsen, M.B.; Melikechi, N.; Mezzacappa, A.; Mischna, M.A.; Moores, J.E.; Newsom, H.; Ollila, A.; Perez, R.; Renno, N.; Sirven, J.-B.; Tokar, R.; De La Torre, M.; D'Uston, L.; Vaniman, D.; Yingst, A.; MSL Science Team, the

    2013-01-01

    The ChemCam instrument, which provides insight into martian soil chemistry at the submillimeter scale, identified two principal soil types along the Curiosity rover traverse: a fine-grained mafic type and a locally derived, coarse-grained felsic type. The mafic soil component is representative of wi

  16. The ChemScreen project to design a pragmatic alternative approachto predict reproductive toxicity of chemicals

    NARCIS (Netherlands)

    Van der Burg, B.; Wedebye, E.B.; Dietrich, D.R.; Jaworska, J.; Mangelsdorf, I.; Paune, E.; Schwarz, M.; Piersma, A.H.; Kroese, E.D.

    2015-01-01

    There is a great need for rapid testing strategies for reproductive toxicity testing, avoiding animal use.The EU Framework program 7 project ChemScreen aimed to fill this gap in a pragmatic manner prefer-ably using validated existing tools and place them in an innovative alternative testing strategy

  17. The Chem-E-Car as a Vehicle for Service Learning through K-12 Outreach

    Science.gov (United States)

    Chirdon, William

    2017-01-01

    This article presents the results of combining the American Institute of Chemical Engineers' (AIChE) Chem-E-Car competition activities with engineering outreach to K-12 students in a service-learning course. Survey results are presented to show how the program develops technical skills as well as leadership, teamwork, and communication skills in…

  18. The EarthChem Deep Lithosphere Dataset: Digital Access to Mantle Xenolith Petrological Data

    Science.gov (United States)

    Block, K. A.; Lehnert, K. A.; Walker, J. D.; Fishman, A.; McDonough, W. F.

    2006-12-01

    Establishment of a geologic framework for the USArray mission of EarthScope largely depends on community efforts that facilitate the integration of seismic data with petrologic, gravity, structural, and other geologic data. The EarthChem federation of interoperable databases (www.earthchem.org) provides cyberinfrastructure in which large geochemical data collections are assembled and curated to maximize data usability and accessibility. In an effort to address the needs of the GeoFrame/USArray community, EarthChem is developing the Deep Lithosphere Petrological Dataset to provide easy access to an integrated, comprehensive, global set of petrological data from upper mantle and lower crustal rocks. The initial focus for EarthChem's Deep Lithosphere dataset is xenolith data from geographic locations identified by GeoFrame as relevant to the USArray mission. Data are compiled in a relational database that complements the data collections of NAVDAT, GEOROC, and PetDB, and which together can be accessed and downloaded through the EarthChem Portal. The web interface permits the user to query by sample location, rock type, mineral, inclusion, author, major oxide, trace element and isotopic composition to build customized datasets. Additionally, radiometric age, host rock information, and model data such as pressure and temperature, including information about the geobarometer/geothermometer used by authors in their calculations, are included in the dataset to provide the perspective of geochemical modeling on the nature of the sub-continental mantle and lower crust for correlation with seismic imaging and geodynamic modeling.

  19. Data mining a small molecule drug screening representative subset from NIH PubChem.

    Science.gov (United States)

    Xie, Xiang-Qun; Chen, Jian-Zhong

    2008-03-01

    PubChem is a scientific showcase of the NIH Roadmap Initiatives. It is a compound repository created to facilitate information exchange and data sharing among the NIH Roadmap-funded Molecular Library Screening Center Network (MLSCN) and the scientific community. However, PubChem has more than 10 million records of compound information. It will be challenging to conduct a drug screening of the whole database of millions of compounds. Thus, the purpose of the present study was to develop a data mining cheminformatics approach in order to construct a representative and structure-diverse sublibrary from the large PubChem database. In this study, a new chemical diverse representative subset, rePubChem, was selected by whole-molecule chemistry-space matrix calculation using the cell-based partition algorithm. The representative subset was generated and was then subjected to evaluations by compound property analyses based on 1D and 2D molecular descriptors. The new subset was also examined and assessed for self-similarity analysis based on 2D molecular fingerprints in comparing with the source compound library. The new subset has a much smaller library size (540K compounds) with minimum similarity and redundancy without loss of the structural diversity and basic molecular properties of its parent library (5.3 million compounds). The new representative subset library generated could be a valuable structure-diverse compound resource for in silico virtual screening and in vitro HTS drug screening. In addition, the established subset generation method of using the combined cell-based chemistry-space partition metrics with pairwised 2D fingerprint-based similarity search approaches will also be important to a broad scientific community interested in acquiring structurally diverse compounds for efficient drug screening, building representative virtual combinatorial chemistry libraries for syntheses, and data mining large compound databases like the PubChem library in general.

  20. Regional and global crustal context of soil and rock chemistry from ChemCam and APXS at Gale crater

    Science.gov (United States)

    Newsom, H. E.; Gordon, S.; Jackson, R.; Agee, C. B.; Wiens, R. C.; Clegg, S. M.; Lanza, N.; Cousin, A.; Gasnault, O.; Meslin, P. Y.; Maurice, S.; Forni, O.; McLennan, S. M.; Mangold, N.; Sautter, V.; Clark, B. C.; Anderson, R. B.; Gellert, R.; Schmidt, M. E.; Ollila, A.; Boynton, W. V.; Martín-Torres, J.; Zorzano, M. P.

    2014-12-01

    The chemistry of rocks and soils analyzed by Curiosity represent a diverse population including mafic and felsic compositions. The data from Gale Crater can be compared with the accumulated data for martian materials from other landing sites, the Gamma Ray Spectrometer (GRS) experiment on the Mars Odyssey Spacecraft, and the data for martian meteorites. Variations in the CaO/Al2O3 ratio in primitive igneous rocks can provide a fundamental signature of crustal formation on Mars. Abundances of other elements like Fe in the surface rocks can reflect later differentiation effects. Comparing the chemistry of Gale samples with other martian data must take into account the different geochemical components in the samples. The most important distinction is between the volatile elements including H, C, Cl, S, and the lithophile elements including Al, Si, Fe, Mn, Ca, Na, Mg, etc. The large enrichments of the volatile elements SO3, Cl, and H2O in the soils may represent contributions from volcanic aerosols or other local sources of volatiles. Alteration and transport of fluid mobile major elements by aqueous or hydrothermal processes could complicate the estimation of crustal abundances of elements such as Ca but early results suggest little or no chemical fractionation attributable to alteration. Other clues to the role of fluids can come from the ChemCam data for the highly fluid mobile elements lithium and manganese. Regional comparisons of chemistry only make sense when considering the absolute abundances and elemental ratios within the different component classes. The use of elemental ratios avoids the problem of the correction required to get volatile-free abundance data for comparison of GRS data with meteorites and landing site rocks measured by the ChemCam Laser Induced Breakdown Spectroscopy (LIBS) experiment and Alpha Particle X-ray Spectrometer (APXS). The huge size of the GRS footprint makes it especially difficult to make the required corrections. Eventually data

  1. ChemInform Abstract: The Palladium-Catalyzed Aerobic Kinetic Resolution of Secondary Alcohols: Reaction Development, Scope, and Applications.

    KAUST Repository

    Ebner, David C.

    2010-03-30

    ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

  2. Identification of Candida haemulonii Complex Species: Use of ClinProTools(TM) to Overcome Limitations of the Bruker Biotyper(TM), VITEK MS(TM) IVD, and VITEK MS(TM) RUO Databases.

    Science.gov (United States)

    Grenfell, Rafaella C; da Silva Junior, Afonso R; Del Negro, Gilda M B; Munhoz, Regina B; Gimenes, Viviane M F; Assis, Diego M; Rockstroh, Anna C; Motta, Adriana L; Rossi, Flavia; Juliano, Luiz; Benard, Gil; de Almeida Júnior, João N

    2016-01-01

    Candida haemulonii is now considered a complex of two species and one variety: C. haemulonii sensu stricto, Candida duobushaemulonii and the variety C. haemulonii var. vulnera. Identification (ID) of these species is relevant for epidemiological purposes and for therapeutic management, but the different phenotypic commercial systems are unable to provide correct species ID for these emergent pathogens. Hence, we evaluated the MALDI-TOF MS performance for the ID of C. haemulonii species, analyzing isolates/strains of C. haemulonii complex species, Candida pseudohaemulonii and Candida auris by two commercial platforms, their databases and softwares. To differentiate C. haemulonii sensu sctricto from the variety vulnera, we used the ClinProTools(TM) models and a single-peak analysis with the software FlexAnalysis(TM). The Biotyper(TM) database gave 100% correct species ID for C. haemulonii sensu stricto, C. pseudohaemulonii and C. auris, with 69% of correct species ID for C. duobushaemulonii. Vitek MS(TM) IVD database gave 100% correct species ID for C. haemulonii sensu stricto, misidentifying all C. duobushaemulonii and C. pseudohaemulonii as C. haemulonii, being unable to identify C. auris. The Vitek MS(TM) RUO database needed to be upgraded with in-house SuperSpectra to discriminate C. haemulonii sensu stricto, C. duobushaemulonii, C. pseudohaemulonii, and C. auris strains/isolates. The generic algorithm model from ClinProTools(TM) software showed recognition capability of 100% and cross validation of 98.02% for the discrimination of C. haemulonii sensu stricto from the variety vulnera. Single-peak analysis showed that the peaks 5670, 6878, or 13750 m/z can distinguish C. haemulonii sensu stricto from the variety vulnera.

  3. Retraction notice to: Artificial intelligence in pharmaceutical product formulation: Neural computing [Chem. Ind. Chem. Eng. Q. 15(4 (2009 227-236

    Directory of Open Access Journals (Sweden)

    Ibrić Svetlana

    2011-01-01

    Full Text Available This article has been retracted at the request of the authors. The retraction has been made because the authors admitted that they took the text and rawings from the review article written by R. Rowe and E. Colbourn, Future Medicinal Chemistry 1(4 (2009 713-726, without their permission and even did not include this article in the list of references. One of the conditions of submission of a paper for publication are that authors confirm that their work is entirely originally written, someone else’s data and/or text are appropriately cited or quoted and permission has been obtained for use of copyrighted material from other sources. Therefore, the retracted article represents a severe improperly usage of the scientific publishing system. Apologies are offered to readers of the Chem. Ind. Chem. Eng. Q. that this abuse was not detected during the submission process.

    Link to the retracted article 10.2298/CICEQ0904227I

  4. Calcium Sulfate Vein Observations at Yellowknife Bay using ChemCam on the Curiosity Rover

    Science.gov (United States)

    Clegg, S. M.; Mangold, N.; Nachon, M.; Le Mouelic, S.; Ollila, A.; Vaniman, D. T.; Kah, L. C.; Dromart, G.; Bridges, J.; Rice, M. S.; Wellington, D. F.; Bell, J. F.; Anderson, R. B.; Clark, B. C.; Cousin, A.; Forni, O.; Lasue, J.; Schröder, S.; Meslin, P.; Dyar, M. D.; Blaney, D. L.; Maurice, S.; Wiens, R. C.; Team, M.

    2013-12-01

    The Mars Science Laboratory Curiosity rover completed its traverse from the Bradbury landing site into Yellowknife Bay (YKB) on sol 125, where it spent ~175 sols. The YKB region is characterized as a fluvio-lacustrine depositional environment. The entire Curiosity payload was used to thoroughly investigate parts of YKB from which significant geochemical observations were made, including the identification of anhydrite and hydrated calcium sulfate. The Curiosity ChemCam package consists of a remote Laser-Induced Breakdown Spectrometer (LIBS) and a Remote Micro-Imager (RMI). LIBS is essentially an elemental analysis micro-probe capable of 300 - 550 μm spatial resolution from 1.5 - 7.0 m standoff distance from the Curiosity mast. The RMI records context images that have a resolution of 40 μrad, which corresponds to 120 μm at 3 meters. The ChemCam instrument recorded many calcium rich geochemical features as it descended ~18 m into YKB. Many light-toned veins became apparent with the ChemCam RMI and Mastcam once Curiosity entered YKB. The ChemCam LIBS instrument is uniquely capable of distinctly probing the elemental composition of these vein structures separately from the host rock. LIBS demonstrated that the white vein material was dominated by CaSO4, while the host rock had relatively low SO3 compositions. The ChemCam instrument can also qualitatively detect H, presumably due to H2O, in many samples. While some of these veins contained no H signature beyond the ubiquitous small amount of H on rock surfaces and in soils, some of the veins contained various amounts of H as a function of depth indicating that some of the samples were either bassanite or gypsum. Mastcam spectral hydration surveys detect evidence of hydration that is consistent with (but not a unique indicator of) the presence of gypsum in some, but not all, of the veins. The CheMin X-ray diffraction instrument identified both anhydrite and bassanite in the matrix of a mudstone unit but did not detect

  5. Barrages de tufs calcaires et cascades dans le Centre-Var : rapport avec les eaux des sources karstiques, historique et déclin actuel

    Directory of Open Access Journals (Sweden)

    Jean Nicod

    2010-03-01

    Full Text Available Dans les vallées de l'intérieur de la Provence, de grandes accumulations de tufs et de travertins sont liées aux sources karstiques importantes. En rapport avec l'évolution géomorphologique, les travertins anciens forment des balcons et des terrasses. La période récente de grande construction travertineuse débute souvent au Préboréal et se généralise dans l'Atlantique. Au cours du Néolithique final, cette sédimentation décroît en fonction de la détérioration climatique et de la déforestation liée à la pression anthropique. Cependant quelques barrages (dômes stromatolitiques et marais, avec dépôts de tourbes, persistent jusqu'à l'âge historique. Dans le Centre-Var, les dépôts de tufs restent actifs dans quelques sites refuges, dans les hautes vallées forestières, proches des sources karstiques, et sur quelques grandes cascades. De plus, le long des rivières, des cascades à tufs sont issues des aménagements de moulins et de canaux d'irrigation.La sédimentation des tufs dépend de nombreux facteurs en interaction, dont :- la minéralisation carbonatée des eaux des sources karstiques,- le régime hydrologique saisonnier,- l'écosystème régional et local (forêts, ripisylves,- le biotope algo-bryophytique.De nos jours, la sédimentation stromatolitique est en situation critique du fait de l'impact de multiples facteurs en rapport avec l'accroissement de l'urbanisation et les changements environnementaux :- pollution, accroissement de la turbidité sur les petits affluents résultant de l'agriculture mécanisée,- diminution drastique des débits dans les saisons de printemps-été, où l'activité algo-bryophytique est la plus favorable, du fait de l'augmentation générale des prélèvements.La période de sécheresse récente (2006-2008 a accentué ces impacts sur les barrages de tufs. Et la protection de ces sites de grand intérêt environnemental et patrimonial pose des problèmes complexes.In the

  6. The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

    Science.gov (United States)

    Phadungsukanan, Weerapong; Kraft, Markus; Townsend, Joe A; Murray-Rust, Peter

    2012-08-07

    : This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

  7. Managing the computational chemistry big data problem: the ioChem-BD platform.

    Science.gov (United States)

    Álvarez-Moreno, M; de Graaf, C; López, N; Maseras, F; Poblet, J M; Bo, C

    2015-01-26

    We present the ioChem-BD platform ( www.iochem-bd.org ) as a multiheaded tool aimed to manage large volumes of quantum chemistry results from a diverse group of already common simulation packages. The platform has an extensible structure. The key modules managing the main tasks are to (i) upload of output files from common computational chemistry packages, (ii) extract meaningful data from the results, and (iii) generate output summaries in user-friendly formats. A heavy use of the Chemical Mark-up Language (CML) is made in the intermediate files used by ioChem-BD. From them and using XSL techniques, we manipulate and transform such chemical data sets to fulfill researchers' needs in the form of HTML5 reports, supporting information, and other research media.

  8. The semantics of Chemical Markup Language (CML for computational chemistry : CompChem

    Directory of Open Access Journals (Sweden)

    Phadungsukanan Weerapong

    2012-08-01

    Full Text Available Abstract This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

  9. Diagenetic Features Analyzed by ChemCam/Curiosity at Pahrump Hills, Gale Crater, Mars

    Science.gov (United States)

    Nachon, M.; Mangold, N.; Cousin, A.; Forni, O.; Anderson, R. B.; Blank, J. G.; Calef, F.; Clegg, S.; Fabre, C.; Fisk, M.; Gasnault, O.; Kah, L. C.; Kronyak, R.; Lasue, J.; Meslin, P.-Y.; Le Mouelic, S.; Maurice, S.; Oehler, D. Z.; Payre, V.; Rapin, W.; Sumner, D.; Stack, K.; Schroeder, S.; Wiens, R. C.

    2015-01-01

    Onboard the Mars Science Laboratory (MSL) Curiosity rover, the ChemCam instrument consists of : (1) a Laser-Induced Breakdown Spectrometer (LIBS) for elemental analysis of targets and (2) a Remote Micro Imager (RMI), which provides imaging context for the LIBS. The LIBS/ChemCam performs analysis typically of spot sizes 350-550 micrometers in diameter, up to 7 meters from the rover. Within Gale crater, Curiosity traveled from Bradbury Landing toward the base of Mount Sharp, reaching Pahrump Hills outcrop circa sol 750. This region, as seen from orbit, represents the first exposures of lower Mount Sharp. In this abstract we focus on two types of features present within the Pahrump Hills outcrop: concretion features and light-toned veins.

  10. Mixed waste treatment using the ChemChar thermolytic detoxification technique

    Energy Technology Data Exchange (ETDEWEB)

    Kuchynka, D. [Mirage Systems, Sunnyvale, CA (United States)

    1995-10-01

    The diversity of mixed waste matrices contained at Department of Energy sites that require treatment preclude a single, universal treatment technology capable of handling sludges, solids, heterogeneous debris, aqueous and organic liquids and soils. This report describes the ChemChar thermolytic detoxification process. The process is a thermal, chemically reductive technology that converts the organic portion of mixed wastes to a synthesis gas, while simultaneously absorbing volatile inorganics on a carbon-based char.

  11. 3-D-eChem VM: Cheminformatics Research Infrastructure in a Downloadable Virtual Machine

    OpenAIRE

    Verhoeven, Stefan; Vass, Marton; de Esch, Iwan; Leurs, Rob; Lusher, Scott; Vriend, Gerrrit; Ritschel, Tina; de Graaf, Chris; McGuire, Ross

    2016-01-01

    3D-e-Chem VM is a freely available Virtual Machine (VM) encompassing tools, databases & workflows, including new resources developed for ligand binding site comparisons and GPCR research. The VM contains a fully functional cheminformatics infrastructure consisting of a chemistry enabled relational database system (PostgreSQL + RDKit) with a data analytics workflow tool (KNIME) and additional cheminformatics capabilities. Tools, workflows and reference data sets are made available. The wid...

  12. Sensitivity of WRF-chem predictions to dust source function specification in West Asia

    Science.gov (United States)

    Nabavi, Seyed Omid; Haimberger, Leopold; Samimi, Cyrus

    2017-02-01

    Dust storms tend to form in sparsely populated areas covered by only few observations. Dust source maps, known as source functions, are used in dust models to allocate a certain potential of dust release to each place. Recent research showed that the well known Ginoux source function (GSF), currently used in Weather Research and Forecasting Model coupled with Chemistry (WRF-chem), exhibits large errors over some regions in West Asia, particularly near the IRAQ/Syrian border. This study aims to improve the specification of this critical part of dust forecasts. A new source function based on multi-year analysis of satellite observations, called West Asia source function (WASF), is therefore proposed to raise the quality of WRF-chem predictions in the region. WASF has been implemented in three dust schemes of WRF-chem. Remotely sensed and ground-based observations have been used to verify the horizontal and vertical extent and location of simulated dust clouds. Results indicate that WRF-chem performance is significantly improved in many areas after the implementation of WASF. The modified runs (long term simulations over the summers 2008-2012, using nudging) have yielded an average increase of Spearman correlation between observed and forecast aerosol optical thickness by 12-16 percent points compared to control runs with standard source functions. They even outperform MACC and DREAM dust simulations over many dust source regions. However, the quality of the forecasts decreased with distance from sources, probably due to deficiencies in the transport and deposition characteristics of the forecast model in these areas.

  13. ChemSpot: a hybrid system for chemical named entity recognition.

    Science.gov (United States)

    Rocktäschel, Tim; Weidlich, Michael; Leser, Ulf

    2012-06-15

    The accurate identification of chemicals in text is important for many applications, including computer-assisted reconstruction of metabolic networks or retrieval of information about substances in drug development. But due to the diversity of naming conventions and traditions for such molecules, this task is highly complex and should be supported by computational tools. We present ChemSpot, a named entity recognition (NER) tool for identifying mentions of chemicals in natural language texts, including trivial names, drugs, abbreviations, molecular formulas and International Union of Pure and Applied Chemistry entities. Since the different classes of relevant entities have rather different naming characteristics, ChemSpot uses a hybrid approach combining a Conditional Random Field with a dictionary. It achieves an F(1) measure of 68.1% on the SCAI corpus, outperforming the only other freely available chemical NER tool, OSCAR4, by 10.8 percentage points. ChemSpot is freely available at: http://www.informatik.hu-berlin.de/wbi/resources.

  14. OrChem - An open source chemistry search engine for Oracle®

    Directory of Open Access Journals (Sweden)

    Rijnbeek Mark

    2009-10-01

    Full Text Available Abstract Background Registration, indexing and searching of chemical structures in relational databases is one of the core areas of cheminformatics. However, little detail has been published on the inner workings of search engines and their development has been mostly closed-source. We decided to develop an open source chemistry extension for Oracle, the de facto database platform in the commercial world. Results Here we present OrChem, an extension for the Oracle 11G database that adds registration and indexing of chemical structures to support fast substructure and similarity searching. The cheminformatics functionality is provided by the Chemistry Development Kit. OrChem provides similarity searching with response times in the order of seconds for databases with millions of compounds, depending on a given similarity cut-off. For substructure searching, it can make use of multiple processor cores on today's powerful database servers to provide fast response times in equally large data sets. Availability OrChem is free software and can be redistributed and/or modified under the terms of the GNU Lesser General Public License as published by the Free Software Foundation. All software is available via http://orchem.sourceforge.net.

  15. WRF-Chem simulation of aerosol seasonal variability in the San Joaquin Valley

    Science.gov (United States)

    Wu, Longtao; Su, Hui; Kalashnikova, Olga V.; Jiang, Jonathan H.; Zhao, Chun; Garay, Michael J.; Campbell, James R.; Yu, Nanpeng

    2017-06-01

    WRF-Chem simulations of aerosol seasonal variability in the San Joaquin Valley (SJV), California, are evaluated by satellite and in situ observations. Results show that the WRF-Chem model successfully captures the distribution and magnitude of and variation in SJV aerosols during the cold season. However, aerosols are not well represented in the warm season. Aerosol simulations in urban areas during the cold season are sensitive to model horizontal resolution, with better simulations at 4 km resolution than at 20 km resolution, mainly due to inhomogeneous distribution of anthropogenic emissions and precipitation that is represented better in the 4 km simulation. In rural areas, the model sensitivity to grid size is rather small. Our observational analysis reveals that dust is a primary contributor to aerosols in the SJV, especially during the warm season. Aerosol simulations in the warm season are sensitive to the parameterization of dust emission in WRF-Chem. The GOCART (Goddard Global Ozone Chemistry Aerosol Radiation and Transport) dust scheme produces very little dust in the SJV, while the DUSTRAN (DUST TRANsport model) scheme overestimates dust emission. Vertical mixing of aerosols is not adequately represented in the model based on CALIPSO (Cloud-Aerosol Lidar and Infrared pathfinder Satellite Observation) aerosol extinction profiles. Improved representation of dust emission and vertical mixing in the boundary layer is needed for better simulations of aerosols during the warm season in the SJV.

  16. ChemScreener: A Distributed Computing Tool for Scaffold based Virtual Screening.

    Science.gov (United States)

    Karthikeyan, Muthukumarasamy; Pandit, Deepak; Vyas, Renu

    2015-01-01

    In this work we present ChemScreener, a Java-based application to perform virtual library generation combined with virtual screening in a platform-independent distributed computing environment. ChemScreener comprises a scaffold identifier, a distinct scaffold extractor, an interactive virtual library generator as well as a virtual screening module for subsequently selecting putative bioactive molecules. The virtual libraries are annotated with chemophore-, pharmacophore- and toxicophore-based information for compound prioritization. The hits selected can then be further processed using QSAR, docking and other in silico approaches which can all be interfaced within the ChemScreener framework. As a sample application, in this work scaffold selectivity, diversity, connectivity and promiscuity towards six important therapeutic classes have been studied. In order to illustrate the computational power of the application, 55 scaffolds extracted from 161 anti-psychotic compounds were enumerated to produce a virtual library comprising 118 million compounds (17 GB) and annotated with chemophore, pharmacophore and toxicophore based features in a single step which would be non-trivial to perform with many standard software tools today on libraries of this size.

  17. A CNES remote operations center for the MSL ChemCam instrument

    Energy Technology Data Exchange (ETDEWEB)

    Wiens, Roger C [Los Alamos National Laboratory; Lafaille, Vivian [CNES; Lorgny, Eric [CNES; Baroukh, Julien [CNES; Gaboriaud, Alain [CNES; Saccoccio, Muriel [CNES; Perez, Rene [CNES; Gasnault, Olivier [CNRS/CESR; Maurice, Sylvestre [CNRS/CESR; Blaney, Diana [JPL

    2010-01-01

    For the first time, a CNES remote operations center in Toulouse will be involved in the tactical operations of a Martian rover in order to operate the ChemCam science instrument in the framework of the NASA MSL (Mars Science Laboratory) mission in 2012. CNES/CESR and LANL have developed and delivered to JPL the ChemCam (Chemistry Camera) instrument located on the top of mast and in the body of the rover. This instrument incorporates a Laser-Induced Breakdown Spectrometer (LIBS) and a Remote Micro-Imager (RMI) for determining elemental compositions of rock targets or soil samples at remote distances from the rover (2-7 m). An agreement has been achieved for operating ChemCam, alternatively, from Toulouse (FR) and Los Alamos (NM, USA), through the JPL ground data system in Pasadena (CA, USA) for a complete Martian year (2 years on Earth). After a brief overview of the MSL mission, this paper presents the instrument, the mission operational system and JPL organization requirements for the scientific investigators (PI and Co-Is). This paper emphasizes innovations applied on the ground segment components and on the operational approach to satisfy the requirements and constraints due to these shared and distributed operations over the world.

  18. Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database

    Directory of Open Access Journals (Sweden)

    Mariusz Butkiewicz

    2013-01-01

    Full Text Available With the rapidly increasing availability of High-Throughput Screening (HTS data in the public domain, such as the PubChem database, methods for ligand-based computer-aided drug discovery (LB-CADD have the potential to accelerate and reduce the cost of probe development and drug discovery efforts in academia. We assemble nine data sets from realistic HTS campaigns representing major families of drug target proteins for benchmarking LB-CADD methods. Each data set is public domain through PubChem and carefully collated through confirmation screens validating active compounds. These data sets provide the foundation for benchmarking a new cheminformatics framework BCL::ChemInfo, which is freely available for non-commercial use. Quantitative structure activity relationship (QSAR models are built using Artificial Neural Networks (ANNs, Support Vector Machines (SVMs, Decision Trees (DTs, and Kohonen networks (KNs. Problem-specific descriptor optimization protocols are assessed including Sequential Feature Forward Selection (SFFS and various information content measures. Measures of predictive power and confidence are evaluated through cross-validation, and a consensus prediction scheme is tested that combines orthogonal machine learning algorithms into a single predictor. Enrichments ranging from 15 to 101 for a TPR cutoff of 25% are observed.

  19. Cleanup of metals and hydrocarbons contaminated soils using the ChemTech process

    Energy Technology Data Exchange (ETDEWEB)

    Stephenson, R.; Yan, V.; Lim, S. [Klohn-Crippen Consultants Ltd., Richmond, BC (Canada)

    1997-10-01

    The ChemTech soil treatment process, an on-site ex-situ system, comprised of a three-phase fluidized bed to scour, emulsify and chemically leach soil contaminants into a process water, was described. The cleaned soils are then removed from the process circuit by means of a hydrodynamic classifier. At this point they are suitable for return to the excavation site. The process was demonstrated on a pilot scale in January 1997 by Klohn-Crippen Consultants at a demonstration program of emerging and innovative technologies sponsored by the Bay Area Defence Conversion Action Team (BADCAT), to assist with the remediation of twelve closing military bases in the San Francisco area. The ChemTest demonstration involved the removal of copper, chromium, lead and zinc from the Hunter Point Naval Reserve, plus treatability tests on a number of other contaminated soil samples. The ChemTech process was selected by federal and state regulatory agencies from 21 proposed technologies on the basis of performance, effectiveness, low cost, and absence of secondary environmental impacts. This paper provides details of the demonstration program, addresses the applicability of the technology to other sites, and provides cost estimates of unit cleanup costs. 3 refs., 4 tabs., 4 figs.

  20. ChemDB update--full-text search and virtual chemical space.

    Science.gov (United States)

    Chen, Jonathan H; Linstead, Erik; Swamidass, S Joshua; Wang, Dennis; Baldi, Pierre

    2007-09-01

    ChemDB is a chemical database containing nearly 5M commercially available small molecules, important for use as synthetic building blocks, probes in systems biology and as leads for the discovery of drugs and other useful compounds. The data is publicly available over the web for download and for targeted searches using a variety of powerful methods. The chemical data includes predicted or experimentally determined physicochemical properties, such as 3D structure, melting temperature and solubility. Recent developments include optimization of chemical structure (and substructure) retrieval algorithms, enabling full database searches in less than a second. A text-based search engine allows efficient searching of compounds based on over 65M annotations from over 150 vendors. When searching for chemicals by name, fuzzy text matching capabilities yield productive results even when the correct spelling of a chemical name is unknown, taking advantage of both systematic and common names. Finally, built in reaction models enable searches through virtual chemical space, consisting of hypothetical products readily synthesizable from the building blocks in ChemDB. ChemDB and Supplementary Materials are available at http://cdb.ics.uci.edu. Supplementary data are available at Bioinformatics online.

  1. Optimizing global CO concentrations and emissions based on DART/CAM-CHEM

    Science.gov (United States)

    Gaubert, B.; Arellano, A. F.; Barre, J.; Worden, H. M.; Emmons, L. K.; Wiedinmyer, C.; Anderson, J. L.; Deeter, M. N.; Mizzi, A. P.; Edwards, D. P.

    2014-12-01

    Atmospheric Carbon Monoxide (CO) is an important trace gas in tropospheric chemistry through its impact on the oxidizing capacity of the troposphere, as precursor of ozone, and as a good tracer of combustion from both anthropogenic sources and wildfires. We will investigate the potential of the assimilation of TERRA/MOPITT observations to constrain the regional to global CO budget using DART (Data assimilation Research Testbed) together with the global Community Atmospheric Model (CAM-Chem). DART/CAM-Chem is based on an ensemble adjustment Kalman filter (EAKF) framework which facilitates statistical estimation of error correlations between chemical states (CO and related species) and parameters (including sources) in the model using the ensemble statistics derived from dynamical and chemical perturbations in the model. Here, we estimate CO emissions within DART/CAM-Chem using a state augmentation approach where CO emissions are added to the CO state vector being analyzed. We compare these optimized emissions to estimates derived from a traditional Bayesian synthesis inversion using the CO analyses (assimilated CO states) as observational constraints. The spatio-temporal distribution of CO and other chemical species will be compared to profile measurements from aircraft and other satellite instruments (e.g., INTEX-B, ARCTAS).

  2. ALS Association

    Science.gov (United States)

    ... ALS and their families in areas affected by Hurricane Harvey. Learn More The ALS Association Disaster Relief Fund ... ALS and their families in areas affected by Hurricane Harvey. Learn More Our Mission To discover treatments and ...

  3. Impact of improved soil climatology and intialization on WRF-chem dust simulations over West Asia

    Science.gov (United States)

    Omid Nabavi, Seyed; Haimberger, Leopold; Samimi, Cyrus

    2016-04-01

    Meteorological forecast models such as WRF-chem are designed to forecast not only standard atmospheric parameters but also aerosol, particularly mineral dust concentrations. It has therefore become an important tool for the prediction of dust storms in West Asia where dust storms have the considerable impact on living conditions. However, verification of forecasts against satellite data indicates only moderate skill in prediction of such events. Earlier studies have already indicated that the erosion factor, land use classification, soil moisture, and temperature initializations play a critical role in the accuracy of WRF-chem dust simulations. In the standard setting the erosion factor and land use classification are based on topographic variations and post-processed images of the advanced very high-resolution radiometer (AVHRR) during the period April 1992-March 1993. Furthermore, WRF-chem is normally initialized by the soil moisture and temperature of Final Analysis (FNL) model on 1.0x1.0 degree grids. In this study, we have changed boundary initial conditions so that they better represent current changing environmental conditions. To do so, land use (only bare soil class) and the erosion factor were both modified using information from MODIS deep blue AOD (Aerosol Optical Depth). In this method, bare soils are where the relative frequency of dust occurrence (deep blue AOD > 0.5) is more than one-third of a given month. Subsequently, the erosion factor, limited within the bare soil class, is determined by the monthly frequency of dust occurrence ranging from 0.3 to 1. It is worth to mention, that 50 percent of calculated erosion factor is afterward assigned to sand class while silt and clay classes each gain 25 percent of it. Soil moisture and temperature from the Global Land Data Assimilation System (GLDAS) were utilized to provide these initializations in higher resolution of 0.25 degree than in the standard setting. Modified and control simulations were

  4. An investigation of methods for injecting emissions from boreal wildfires using WRF-Chem during ARCTAS

    Directory of Open Access Journals (Sweden)

    W. R. Sessions

    2011-06-01

    Full Text Available The Weather Research and Forecasting Model (WRF is considered a "next generation" mesoscale meteorology model. The inclusion of a chemistry module (WRF-Chem allows transport simulations of chemical and aerosol species such as those observed during NASA's Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS in 2008. The ARCTAS summer deployment phase during June and July coincided with large boreal wildfires in Saskatchewan and Eastern Russia.

    One of the most important aspects of simulating wildfire plume transport is the height at which emissions are injected. WRF-Chem contains an integrated one-dimensional plume rise model to determine the appropriate injection layer. The plume rise model accounts for thermal buoyancy associated with fires and local atmospheric stability. This paper describes a case study of a 10 day period during the Spring phase of ARCTAS. It compares results from the plume model against those of two more traditional injection methods: Injecting within the planetary boundary layer, and in a layer 3–5 km above ground level. Fire locations are satellite derived from the GOES Wildfire Automated Biomass Burning Algorithm (WF_ABBA and the MODIS thermal hotspot detection. Two methods for preprocessing these fire data are compared: The prep_chem_sources method included with WRF-Chem, and the Naval Research Laboratory's Fire Locating and Monitoring of Burning Emissions (FLAMBE. Results from the simulations are compared with satellite-derived products from the AIRS, MISR and CALIOP sensors.

    When FLAMBE provides input to the 1-D plume rise model, the resulting injection heights exhibit the best agreement with satellite-observed injection heights. The FLAMBE-derived heights are more realistic than those utilizing prep_chem_sources. Conversely, when the planetary boundary layer or the 3–5 km a.g.l. layer were filled with emissions, the resulting injection heights exhibit less

  5. An investigation of methods for injecting emissions from boreal wildfires using WRF-Chem during ARCTAS

    Directory of Open Access Journals (Sweden)

    W. R. Sessions

    2010-11-01

    Full Text Available The Weather Research and Forecasting Model (WRF is considered a "next generation" mesoscale meteorology model. The inclusion of a chemistry module (WRF-Chem allows transport simulations of chemical and aerosol species such as those observed during NASA's Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS in 2008. The ARCTAS summer deployment phase during June and July coincided with large boreal wildfires in Saskatchewan and Eastern Russia.

    One of the most important aspects of simulating wildfire plume transport is the height at which emissions are injected. WRF-Chem contains an integrated one-dimensional plume rise model to determine the appropriate injection layer. The plume rise model accounts for thermal buoyancy associated with fires and the local atmospheric stability. This study compares results from the plume model against those of two more traditional injection methods: Injecting within the planetary boundary layer, and in a layer 3–5 km above ground level. Fire locations are satellite derived from the GOES Wildfire Automated Biomass Burning Algorithm (WF_ABBA and the MODIS thermal hotspot detection. Two methods for preprocessing these fire data are compared: The prep_chem_sources method included with WRF-Chem, and the Naval Research Laboratory's Fire Locating and Monitoring of Burning Emissions (FLAMBE. Results from the simulations are compared with satellite-derived products from the AIRS, MISR and CALIOP sensors.

    Results show that the FLAMBE pre-processor produces more realistic injection heights than does prep_chem_sources. The plume rise model using FLAMBE provides the best agreement with satellite-observed injection heights. Conversely, when the planetary boundary layer or the 3–5 km AGL layer were filled with emissions, the resulting injection heights exhibit less agreement with observed plume heights. Results indicate that differences in injection heights

  6. El Sensor Químico (ChemSensor) como herramienta complementaria en el análisis sensorial de vinos

    OpenAIRE

    Pérez Mateos, Miriam; Giménez Cobo, Lucia; Carrasco Manzano, Juan Atanasio

    2012-01-01

    El Sensor Químico (ChemSensor) o pseudo-nariz electrónica determina la agrupación de alimentos por similitudes y según la distancias entre grupos, a partir del análisis de espectrometría de masas de los compuestos volátiles y/o los ácidos grasos. Se trata de una herramienta excelente como complemento al análisis sensorial. Es muy útil en la clasificación y predicción de productos alimenticios según su origen, procesado y conservación; en la optimización de procesos y en aplicaciones de contro...

  7. Comment on 'The diatomic dication CuZn{sup 2+} in the gas phase' [J. Chem. Phys. 135, 034306 (2011)

    Energy Technology Data Exchange (ETDEWEB)

    Fiser, Jiri [Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, 128 40 Prague 2 (Czech Republic); Diez, Reinaldo Pis [Departamento de Quimica, CEQUINOR, Centro de Quimica Inorganica (CONICET, UNLP), Facultad de Ciencias Exactas, UNLP, CC 962, 1900 La Plata (Argentina); Franzreb, Klaus [Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287 (United States); Alonso, Julio A. [Departamento de Fisica Teorica, Universidad de Valladolid, E-47011 Valladolid (Spain)

    2013-02-21

    In this Comment, the density functional theory (DFT) calculations carried out by Diez et al. [J. Chem. Phys. 135, 034306 (2011)] are revised within the framework of the coupled-cluster single double triple method. These more sophisticated calculations allow us to show that the {sup 2}{Sigma}{sup +} electronic ground state of CuZn{sup 2+}, characterized as the metastable ground state by DFT calculations, is a repulsive state instead. The {sup 2}{Delta} and {sup 2}{Pi} metastable states of CuZn{sup 2+}, on the other hand, should be responsible for the formation mechanism of the dication through the near-resonant electron transfer CuZn{sup +}+ Ar{sup +}{yields} CuZn{sup 2+}+ Ar reaction.

  8. Igneous mineralogy at Bradbury Rise: The first ChemCam campaign at Gale crater

    Science.gov (United States)

    Sautter, V.; Fabre, C.; Forni, O.; Toplis, M. J.; Cousin, A.; Ollila, A. M.; Meslin, P. Y.; Maurice, S.; Wiens, R. C.; Baratoux, D.; Mangold, N.; Le Mouélic, S.; Gasnault, O.; Berger, G.; Lasue, J.; Anderson, R. A.; Lewin, E.; Schmidt, M.; Dyar, D.; Ehlmann, B. L.; Bridges, J.; Clark, B.; Pinet, P.

    2014-01-01

    and compositional analyses using Chemistry Camera (ChemCam) remote microimager and laser-induced breakdown spectroscopy (LIBS) have been performed on five float rocks and coarse gravels along the first 100 m of the Curiosity traverse at Bradbury Rise. ChemCam, the first LIBS instrument sent to another planet, offers the opportunity to assess mineralogic diversity at grain-size scales (~ 100 µm) and, from this, lithologic diversity. Depth profiling indicates that targets are relatively free of surface coatings. One type of igneous rock is volcanic and includes both aphanitic (Coronation) and porphyritic (Mara) samples. The porphyritic sample shows dark grains that are likely pyroxene megacrysts in a fine-grained mesostasis containing andesine needles. Both types have magnesium-poor basaltic compositions and in this respect are similar to the evolved Jake Matijevic rock analyzed further along the Curiosity traverse both with Alpha-Particle X-ray Spectrometer and ChemCam instruments. The second rock type encountered is a coarse-grained intrusive rock (Thor Lake) showing equigranular texture with millimeter size crystals of feldspars and Fe-Ti oxides. Such a rock is not unique at Gale as the surrounding coarse gravels (such as Beaulieu) and the conglomerate Link are dominated by feldspathic (andesine-bytownite) clasts. Finally, alkali feldspar compositions associated with a silica polymorph have been analyzed in fractured filling material of Preble rock and in Stark, a putative pumice or an impact melt. These observations document magmatic diversity at Gale and describe the first fragments of feldspar-rich lithologies (possibly an anorthosite) that may be ancient crust transported from the crater rim and now forming float rocks, coarse gravel, or conglomerate clasts.

  9. Regional Modeling of Dust Mass Balance and Radiative Forcing over East Asia using WRF-Chem

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Siyu; Zhao, Chun; Qian, Yun; Leung, Lai-Yung R.; Huang, J.; Huang, Zhongwei; Bi, Jianrong; Zhang, Wu; Shi, Jinsen; Yang, Lei; Li, Deshuai; Li, Jinxin

    2014-12-01

    The Weather Research and Forecasting model with Chemistry (WRF-Chem) is used to investigate the seasonal and annual variations of mineral dust over East Asia during 2007-2011, with a focus on the dust mass balance and radiative forcing. A variety of measurements from in-stu and satellite observations have been used to evaluate simulation results. Generally, WRF-Chem reproduces not only the column variability but also the vertical profile and size distribution of mineral dust over and near the dust source regions of East Asia. We investigate the dust lifecycle and the factors that control the seasonal and spatial variations of dust mass balance and radiative forcing over the seven sub-regions of East Asia, i.e. source regions, the Tibetan Plateau, Northern China, Southern China, the ocean outflow region, and Korea-Japan regions. Results show that, over the source regions, transport and dry deposition are the two dominant sinks. Transport contributes to ~30% of the dust sink over the source regions. Dust results in a surface cooling of up to -14 and -10 W m-2, atmospheric warming of up to 20 and 15 W m-2, and TOA cooling of -5 and -8 W m-2 over the two major dust source regions of East Asia, respectively. Over the Tibetan Plateau, transport is the dominant source with a peak in summer. Over identified outflow regions, maximum dust mass loading in spring is contributed by the transport. Dry and wet depositions are the comparably dominant sinks, but wet deposition is larger than dry deposition over the Korea-Japan region, particularly in spring (70% versus 30%). The WRF-Chem simulations can generally capture the measured features of dust aerosols and its radaitve properties and dust mass balance over East Asia, which provides confidence for use in further investigation of dust impact on climate over East Asia.

  10. Sensitivity of Urbanization Impact over China by Using WRF/Chem

    Science.gov (United States)

    Yu, M.; Carmichael, G.

    2012-12-01

    Urbanization in China is an inevitable process coming along with economic development and population boost, which brings two impacts on air quality modeling. One is land-cover change and the other one is the additional stream of anthropogenic heat. In this study, we employed Weather Research Forecasting -Chemistry (WRF-Chem) to evaluate the sensitivity of meteorology and ozone concentrations in response to urbanization, by two cases, Jing-Jin-Ji (JJJ, indicating Beijing-Tianjin-Hebei) and Yangtze River Delta (YRD) areas. The first impact was achieved by updating the default land-cover data in WRF/Chem. Preliminary results showed an increase in 2-m temperature and PBL heights, and a decrease in wind-speed and dew points. For ozone concentrations, after updating land-cover data there was a corresponding rise in the surface level. The maximum increase was as much as 20 ppb for JJJ and 14 ppb for YRD area. The second impact was evaluated by adding anthropogenic heat stream into simulations. This heat stream was developed by considering both urban expansion and peak value at city centers. Test results showed a comparative 2-m temperature increase when compared to the first impact. While for PBL heights and dew points, the difference is negligible. Ozone concentrations within surface layer were also enhanced. The maximum increase was 7 ppb for JJJ area. Taking urbanization into consideration is a significant improvement for air quality modeling over China. After including both 1st and 2nd impact into WRF/Chem, the mean error was reduced by 35.6% for urban locations. One of our ongoing studies is focusing on further improvement of updating more recent land-cover data and anthropogenic heat. Ozone difference after including 1st impact Temporal plots for PKU(urban location)

  11. Science-Technology-Society (STS) and ChemCom Courses Versus College Chemistry Courses: Is There a Mismatch?

    Science.gov (United States)

    Sanger, Michael J.; Greenbowe, Thomas J.

    1996-06-01

    This opinion paper poses questions for the chemical education community to consider about the nature of college chemistry courses and the expected student prerequisites. It also explores the basis for a potential mismatch that may exist for students enrolled in a traditional college chemistry course who have had Science-Technology-Society (STS) or ChemCom courses as their only prior high school chemistry courses. Even though ChemCom and STS courses are not designed to prepare students for traditional college chemistry courses for science and engineering majors, there has been an increase in the number of ChemCom and STS students enrolling in these courses. As background, the general teaching approach of ChemCom and STS courses is discussed in terms of the behaviorist, cognitive, and constructivist learning theories. This article addresses the advantages and disadvantages of high school chemistry courses based on ChemCom and reviews the chemical education research comparing the effectiveness of ChemCom courses to traditional high school chemistry courses. The authors concluded that more research comparing the effect of these instructional methods on both traditional and alternative assessments is warranted.

  12. ChemProt-2.0: visual navigation in a disease chemical biology database

    DEFF Research Database (Denmark)

    Kjærulff, Sonny Kim; Wich, Louis; Kringelum, Jens Vindahl

    2013-01-01

    measurements for 15 290 proteins. Each protein is linked to quality-scored human protein-protein interactions data based on more than half a million interactions, for studying diseases and biological outcomes (diseases, pathways and GO terms) through protein complexes. In ChemProt-2.0, therapeutic effects...... of proteins, which can help in the prediction of off-target effects. Finally, the database was integrated into a visual interface that enables navigation of the pharmacological space for small molecules. Filtering options were included in order to facilitate and to guide dynamic search of specific queries....

  13. Chem2Bio2RDF: A Linked Open Data Portal for Chemical Biology

    CERN Document Server

    Chen, Bin; Zhu, Qian; Ding, Ying; Dong, Xiao; Sankaranarayanan, Madhuvanthi; Wang, Huijun; Sun, Yuyin

    2010-01-01

    The Chem2Bio2RDF portal is a Linked Open Data (LOD) portal for systems chemical biology aiming for facilitating drug discovery. It converts around 25 different datasets on genes, compounds, drugs, pathways, side effects, diseases, and MEDLINE/PubMed documents into RDF triples and links them to other LOD bubbles, such as Bio2RDF, LODD and DBPedia. The portal is based on D2R server and provides a SPARQL endpoint, but adds on few unique features like RDF faceted browser, user-friendly SPARQL query generator, MEDLINE/PubMed cross validation service, and Cytoscape visualization plugin. Three use cases demonstrate the functionality and usability of this portal.

  14. Exploration of Mars with the ChemCam LIBS Instrument and the Curiosity Rover

    Science.gov (United States)

    Newsom, Horton E.

    2016-01-01

    The Mars Science Laboratory (MSL) Curiosity rover landed on Mars in August 2012, and has been exploring the planet ever since. Dr. Horton E. Newsom will discuss the MSL's design and main goal, which is to characterize past environments that may have been conducive to the evolution and sustainability of life. He will also discuss Curiosity's science payload, and remote sensing, analytical capabilities, and direct discoveries of the Chemistry & Camera (ChemCam) instrument, which is the first Laser Induced Breakdown Spectrometer (LIBS) to operate on another planetary surface and determine the chemistry of the rocks and soils.

  15. AerChemMIP: Quantifying the effects of chemistry and aerosols in CMIP6

    Energy Technology Data Exchange (ETDEWEB)

    Collins, W.; Lamarque, Jean-Francois; Schulz, M.; Boucher, Olivier; Eyring, Veronika; Hegglin, Michaela I.; Maycock, Amanda; Myhre, G.; Prather, M.; Shindell, D. T.; Smith, Steven J.

    2017-02-09

    The Aerosol Chemistry Model Intercomparison Project (AerChemMIP) is endorsed by the Coupled-Model Intercomparison Project 6 (CMIP6) and is designed to quantify the climate and air quality impacts of aerosols and chemically-reactive gases. These are specifically near-term climate forcers (NTCFs: tropospheric ozone and aerosols, and their precursors), methane, nitrous oxide and ozone-depleting halocarbons. The aim of AerChemMIP is to answer four scientific questions: 1. How have anthropogenic emissions contributed to global radiative forcing and affected regional climate over th e historical period? 2. How will future policies (on climate, air quality and land use) affect these species and their climate impacts? 3. Can the uncertainties associated with anthropogenic emissions be quantified? 4. Can climate feedbacks occurring through changes in natural emissions be quantified? These questions will be addressed through targeted simulations with CMIP6 climate models that include an interactive representation of tropospheric aerosols and atmospheric chemistry. These simulations build on the CMIP6 Diagnostic, Evaluation and Characterization of Klima (DECK) experiments, the CMIP6 historical simulations, and future projections performed elsewhere in CMIP6, allowing the contributions from aerosols and chemistry to be quantified. Specific diagnostics are requested as part of the CMIP6 data request to evaluate the performance of the models, and to understand any differences in behaviour between them.

  16. High resolution satellite derived erodibility factors for WRF/Chem windblown dust simulations in Argentina

    Science.gov (United States)

    Cremades, Pablo Gabriel; Fernandez, Rafael Pedro; Allend, David; Mulena, Celeste; Puliafito, Salvador Enrique

    2017-04-01

    A proper representation of dust sources is critical to accurately predict atmospheric particle concentrations in regional windblown dust simulations. The Weather Research and Forecasting model with Chemistry (WRF/Chem) includes a topographic-based erodibility map originally conceived for global scale modeling, which fails to identify the geographical location of dust sources in many regions of Argentina. Therefore, this study aims at developing a method to obtain a high-resolution erodibility map suitable for regional or local scale modeling using WRF/Chem. We present two independent approaches based on global methods to estimate soil erodibility using satellite retrievals, i.e. topography from the Shuttle Radar Topography Mission (SRTM) and surface reflectance from the Moderate Resolution Imaging Spectroradiometer (MODIS). Simulation results of a severe Zonda wind episode in the arid central-west Argentina serve as bases for the analysis of these methods. Simulated dust concentration at surface level is compared with particulate matter measurements at one site in Mendoza city. In addition, we use satellite aerosol optical depth (AOD) retrievals to investigate model performance in reproducing spatial distribution of dust emissions. The erodibility map based on surface reflectance from MODIS improves the representation of small scale features, and increases the overall dust aerosol loading with respect to the standard map included by default. Simulated concentrations are in good agreement with measurements as well as satellite derived dust spatial distribution.

  17. Simulation of Extractive Distillation for Recycling Tetrahydrofuran from Pharmaceutical Wastewater with Chem CAD Software

    Directory of Open Access Journals (Sweden)

    Xiaoguang Wang

    2013-05-01

    Full Text Available The functions and application of ChemCAD simulation software was introduced. Mathematical model of extraction distillation process was established. The extractive distillation process for preparation of tetrahydrofuran (THF was simulated by SCDS rectification model in ChemCAD software, methanol-THF-solution and ethanedol-lithium chloride solution as extractant. Influence of extraction agent on vapor-liquid equilibrium curve of methanol-THF system and effects of theoretical plate number, feed and extractant input positions, extraction agent ratio (m(chlorinated lithium: v(ethanediol, extractant ratio (m (extractant: m(feed and reflux ratio on tower top mass fraction of THF were investigated. The results of simulation were compared with experimental data. Under optimum extraction distillation conditions: theoretical plate 30, extractant plate 6, feed plate 18, extraction agent ratio 0.24g/mL, extractant ratio 2.7 and reflux ratio 5.0, mass fraction of THF on tower top can reach 97.2%. The distribution characteristic parameters of the column were simulated. The results of simulation and experimental data agree satisfactorily.

  18. ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files.

    Science.gov (United States)

    Karthikeyan, Muthukumarasamy; Vyas, Renu

    2016-01-01

    Digital access to chemical journals resulted in a vast array of molecular information that is now available in the supplementary material files in PDF format. However, extracting this molecular information, generally from a PDF document format is a daunting task. Here we present an approach to harvest 3D molecular data from the supporting information of scientific research articles that are normally available from publisher's resources. In order to demonstrate the feasibility of extracting truly computable molecules from PDF file formats in a fast and efficient manner, we have developed a Java based application, namely ChemEngine. This program recognizes textual patterns from the supplementary data and generates standard molecular structure data (bond matrix, atomic coordinates) that can be subjected to a multitude of computational processes automatically. The methodology has been demonstrated via several case studies on different formats of coordinates data stored in supplementary information files, wherein ChemEngine selectively harvested the atomic coordinates and interpreted them as molecules with high accuracy. The reusability of extracted molecular coordinate data was demonstrated by computing Single Point Energies that were in close agreement with the original computed data provided with the articles. It is envisaged that the methodology will enable large scale conversion of molecular information from supplementary files available in the PDF format into a collection of ready- to- compute molecular data to create an automated workflow for advanced computational processes. Software along with source codes and instructions available at https://sourceforge.net/projects/chemengine/files/?source=navbar.Graphical abstract.

  19. Using Combustion Tracers to Estimate Surface Black Carbon Distributions in WRF-Chem

    Science.gov (United States)

    Raman, A.; Arellano, A. F.

    2015-12-01

    Black Carbon (BC) emissions significantly affect the global and regional climate, air quality, and human health. However, BC observations are currently limited in space and time; leading to considerable uncertainties in the estimates of BC distribution from regional and global models. Here, we investigate the usefulness of carbon monoxide (CO) in quantifying BC across continental United States (CONUS). We use high resolution EPA AQS observations of CO and IMPROVE BC to estimate BC/CO ratios. We model the BC and CO distribution using the community Weather Research and Forecasting model with Chemistry (WRF-Chem). We configured WRF-Chem using MOZART chemistry, NEI 2005, MEGAN, and FINNv1.5 for anthropogenic, biogenic and fire emissions, respectively. In this work, we address the following three key questions: 1) What are the discrepancies in the estimates of BC and CO distributions across CONUS during summer and winter periods?, 2) How do BC/CO ratios change for different spatial and temporal regimes?, 3) Can we get better estimates of BC from WRF-Chem if we use BC/CO ratios along with optimizing CO concentrations? We compare ratios derived from the model and observations and develop characteristic ratios for several geographical and temporal regimes. We use an independent set of measurements of BC and CO to evaluate these ratios. Finally, we use a Bayesian synthesis inversion to optimize CO from WRF-Chem using regionally tagged CO tracers. We multiply the characteristic ratios we derived with the optimized CO to obtain BC distributions. Our initial results suggest that the maximum ratios of BC versus CO occur in the western US during the summer (average: 4 ng/m3/ppbv) and in the southeast during the winter (average: 5 ng/m3/ppbv). However, we find that these relationships vary in space and time and are highly dependent on fuel usage and meteorology. We find that optimizing CO using EPA-AQS provides improvements in BC but only over areas where BC/CO ratios are close

  20. AerChemMIP: quantifying the effects of chemistry and aerosols in CMIP6

    Science.gov (United States)

    Collins, William J.; Lamarque, Jean-François; Schulz, Michael; Boucher, Olivier; Eyring, Veronika; Hegglin, Michaela I.; Maycock, Amanda; Myhre, Gunnar; Prather, Michael; Shindell, Drew; Smith, Steven J.

    2017-02-01

    The Aerosol Chemistry Model Intercomparison Project (AerChemMIP) is endorsed by the Coupled-Model Intercomparison Project 6 (CMIP6) and is designed to quantify the climate and air quality impacts of aerosols and chemically reactive gases. These are specifically near-term climate forcers (NTCFs: methane, tropospheric ozone and aerosols, and their precursors), nitrous oxide and ozone-depleting halocarbons. The aim of AerChemMIP is to answer four scientific questions. 1. How have anthropogenic emissions contributed to global radiative forcing and affected regional climate over the historical period? 2. How might future policies (on climate, air quality and land use) affect the abundances of NTCFs and their climate impacts? 3.How do uncertainties in historical NTCF emissions affect radiative forcing estimates? 4. How important are climate feedbacks to natural NTCF emissions, atmospheric composition, and radiative effects? These questions will be addressed through targeted simulations with CMIP6 climate models that include an interactive representation of tropospheric aerosols and atmospheric chemistry. These simulations build on the CMIP6 Diagnostic, Evaluation and Characterization of Klima (DECK) experiments, the CMIP6 historical simulations, and future projections performed elsewhere in CMIP6, allowing the contributions from aerosols and/or chemistry to be quantified. Specific diagnostics are requested as part of the CMIP6 data request to highlight the chemical composition of the atmosphere, to evaluate the performance of the models, and to understand differences in behaviour between them.

  1. The potassic sedimentary rocks in Gale Crater, Mars, as seen by ChemCam Onboard Curiosity

    Science.gov (United States)

    Le Deit, Laetitia; Mangold, Nicolas; Forni, Olivier; Cousin, Agnes; Lasue, Jeremie; Schröder, Susanne; Wiens, Roger C.; Sumner, Dawn Y.; Fabre, Cecile; Stack, Katherine M.; Anderson, Ryan; Blaney, Diana L.; Clegg, Samuel M.; Dromart, Gilles; Fisk, Martin; Gasnault, Olivier; Grotzinger, John P.; Gupta, Sanjeev; Lanza, Nina; Le Mouélic, Stephane; Maurice, Sylvestre; McLennan, Scott M.; Meslin, Pierre-Yves; Nachon, Marion; Newsom, Horton E.; Payre, Valerie; Rapin, William; Rice, Melissa; Sautter, Violaine; Treiman, Alan H.

    2016-01-01

    The Mars Science Laboratory rover Curiosity encountered potassium-rich clastic sedimentary rocks at two sites in Gale Crater, the waypoints Cooperstown and Kimberley. These rocks include several distinct meters thick sedimentary outcrops ranging from fine sandstone to conglomerate, interpreted to record an ancient fluvial or fluvio-deltaic depositional system. From ChemCam Laser-Induced Breakdown Spectroscopy (LIBS) chemical analyses, this suite of sedimentary rocks has an overall mean K2O abundance that is more than 5 times higher than that of the average Martian crust. The combined analysis of ChemCam data with stratigraphic and geographic locations reveals that the mean K2O abundance increases upward through the stratigraphic section. Chemical analyses across each unit can be represented as mixtures of several distinct chemical components, i.e., mineral phases, including K-bearing minerals, mafic silicates, Fe-oxides, and Fe-hydroxide/oxyhydroxides. Possible K-bearing minerals include alkali feldspar (including anorthoclase and sanidine) and K-bearing phyllosilicate such as illite. Mixtures of different source rocks, including a potassium-rich rock located on the rim and walls of Gale Crater, are the likely origin of observed chemical variations within each unit. Physical sorting may have also played a role in the enrichment in K in the Kimberley formation. The occurrence of these potassic sedimentary rocks provides additional evidence for the chemical diversity of the crust exposed at Gale Crater.

  2. Addendum to "Switching effect and the metal-insulator transition in electric field" by A.L. Pergament et al. [J. Phys. Chem. Solids 71 (2010) 874

    Science.gov (United States)

    Pergament, A. L.; Velichko, A. A.; Stefanovich, G. B.

    2015-02-01

    In the paper mentioned above we reported on the switching mechanism in vanadium dioxide which was shown to be based on the electronically-induced Mott insulator-to-metal transition occurring in conditions of the non-equilibrium carrier density excess in the applied electric field, and the proposed model involved the dependence of the carrier density n on electric field (the Poole-Frenkel effect), as well as the dependence of the critical electric field on n. The data on the n(T) dependence were obtained on the assumption of a temperature-independent carrier mobility μ, and the problem of n reduction at lower temperatures was not fully understood. In this Letter we revisit this problem in the light of some recent data on the μ(T) dependence for VO2. It is shown that the adjusted values of n, taking into account this μ(T), correspond to the Mott critical density within an order of magnitude.

  3. 化学品数据信息搜索引擎ChemDB Portal%ChemDB Portal,A Search Engine for Chemicals

    Institute of Scientific and Technical Information of China (English)

    李晓霞; 袁小龙; 夏诏杰; 聂峰光; 陶晓芳; 唐武成; 郭力

    2011-01-01

    化学品的性质、用途、安全使用等相关的知识是专业人员、特别是工业界的从业人员最大程度地降低健康和环境风险,合理地合成新化学品以及利用已有化学品的基础,也是公众消除对化学的误解、客观认识化学品在日常生活中功用和使用限度的前提。利用网络化、可公开访问的化学数据库资源获取化学品数据信息日益成为首选的途径,但目前对这些数据库的检索仍然是分散的单库检索,利用通用的文本搜索引擎如Google、百度还不能对这些库进行统一、有效的检索。最近几年来为解决网络化学数据库的统一检索问题出现了两种策略,一种基于information repository,另一种基于化学深层网的数据提取。本文简要介绍基于化学深层网的数据提取实现网络上多来源化学数据库统一检索的方法以及在此基础上建立的化学品数据信息搜索引擎ChemDB Portal(http://www.chemdb-portal.cn)。%The properties,uses and safety knowledge on chemicals are essential for professional healthy and environmental risk assessment when academic and industrial professional synthesize new chemicals and make proper use of existing chemicals,which is also a necessity for public to avoid misunderstanding of chemistry and chemicals in daily life.Internet is becoming the first choice for professional and public to find data on chemicals from web based chemical databases.However,there is still no single entry to access the data in distributed chemical databases on Internet,even with the general text search engine like Google and Baidu.There are two approaches to create search engine specific for chemicals in the past 5 to 6 years,one is based on information repository and another is based on the data extraction for Chemistry Deep Web.This paper briefly introduces the data extraction approach and presents ChemDB Portal(http://www.chemdb-portal.cn),a search engine prototype for

  4. A case study on the aerosol-meteorology feedback for Europe with WRF/Chem

    Science.gov (United States)

    Forkel, R.; Werhahn, J.; McKeen, S.; Peckham, S.; Grell, G.; Suppan, P.

    2012-04-01

    A main topic of the investigations with online coupled meteorology-chemistry models, such as WRF/Chem is the feedback of air pollution on meteorology. For the current case study three WRF/Chem simulations for Europe and the North Atlantic are compared: a baseline case without any aerosol feedback on meteorology, a simulation with the direct effect of aerosol on radiation included, and a simulation including the direct effect as well as the indirect aerosol effect. An episode covering June and July in 2006 was considered. WRF/Chem's 3-modal MADE/SORGAM aerosol module was applied for this investigation, which was motivated by the AQMEII (Air Quality Model Evaluation International Initiative) model inter-comparison exercise. For the simulation including just the direct effect, the aerosol-radiation induced changes in temperature, boundary layer height, and clouds ("semi-direct effect") were found to dominate after some time. Over Central Europe the mean reduction of global radiation due to aerosol extinction alone was mostly 3 - 7 W m-2, but changes in cloud cover due to semi-direct effects resulted in monthly mean changes of ± 50 W m-2. The inclusion of the indirect aerosol effect resulted in an up to 70% lower cloud water content and a significantly higher mean rain water content over the North Atlantic. The simulated low cloud droplet and CCN concentrations there are a result of the low aerosol concentrations in this area. However, model analysis suggests these results are sensitive to boundary conditions and a possible underestimation of aerosol sources over the North Atlantic. In spite of the higher aerosol concentrations over continental Europe, the inclusion of the indirect aerosol effect also results sometimes in smaller cloud droplet numbers than the fixed droplet number that is assumed in the absence of aerosol-cloud interactions. The agreement between observed and simulated global radiation over Europe was found to be better for cloudy conditions when the

  5. The PubChemQC project: A large chemical database from the first principle calculations

    Science.gov (United States)

    Maho, Nakata

    2015-12-01

    In this research, we have been constructing a large database of molecules by ab initio calculations. Currently, we have over 1.53 million entries of 6-31G* B3LYP optimized geometries and ten excited states by 6-31+G* TDDFT calculations. To calculate molecules, we only refer the InChI (International Chemical Identifier) representation of chemical formula by the International Union of Pure and Applied Chemistry (IUPAC), thus, no reference to experimental data. These results are open to public at http://pubchemqc.riken.jp/. The molecular data have been taken from the PubChem Project (http://pubchem.ncbi.nlm.nih.gov/) which is one of the largest in the world (approximately 63 million molecules are listed) and free (public domain) database. Our final goal is, using these data, to develop a molecular search engine or molecular expert system to find molecules which have desired properties.

  6. Structuring Chemical Space: Similarity-Based Characterization of the PubChem Database.

    Science.gov (United States)

    Cincilla, Giovanni; Thormann, Michael; Pons, Miquel

    2010-01-12

    The ensemble of conceivable molecules is referred to as the Chemical Space. In this article we describe a hierarchical version of the Affinity Propagation (AP) clustering algorithm and apply it to analyze the LINGO-based similarity matrix of a 500 000-molecule subset of the PubChem database, which contains more than 19 million compounds. The combination of two highly efficient methods, namely the AP clustering algorithm and LINGO-based molecular similarity calculations, allows the unbiased analysis of large databases. Hierarchical clustering generates a numerical diagonalization of the similarity matrix. The target-independent, intrinsic structure of the database , derived without any previous information on the physical or biological properties of the compounds, maps together molecules experimentally shown to bind the same biological target or to have similar physical properties.

  7. Gasification as an alternative method for the destruction of sulfur containing waste (ChemChar process)

    Energy Technology Data Exchange (ETDEWEB)

    Medcalf, B.D.; Manahan, S.E. [Univ. of Missouri, Columbia, MO (United States). Dept. of Chemistry; Larsen, D.W. [Univ. of Missouri, St. Louis, MO (United States). Dept. of Chemistry

    1998-12-31

    The behavior of a non-incinerative reductive thermal cocurrent flow gasification process (ChemChar Process) when used to treat representative sulfur compounds is reported. Gasification of 2,3-benzenedisulfonic acid, thiomorpholine, and sulfuric acid converts the sulfur in these compounds to H{sub 2}S, OCS, and elemental sulfur. The H{sub 2}S and OCS are released in the synthesis with the gas product from which they can be scrubbed, with the elemental sulfur being deposited on the char matrix. No production of sulfur dioxide was detected. Gasified sulfur products recovered amounted to 89--114% of the total sulfur present in the sulfur compounds gasified, although exact mass balances could not be obtained due to the sulfur present in the char.

  8. Source apportionment of atmospheric mercury pollution in China using the GEOS-Chem model.

    Science.gov (United States)

    Wang, Long; Wang, Shuxiao; Zhang, Lei; Wang, Yuxuan; Zhang, Yanxu; Nielsen, Chris; McElroy, Michael B; Hao, Jiming

    2014-07-01

    China is the largest atmospheric mercury (Hg) emitter in the world. Its Hg emissions and environmental impacts need to be evaluated. In this study, China's Hg emission inventory is updated to 2007 and applied in the GEOS-Chem model to simulate the Hg concentrations and depositions in China. Results indicate that simulations agree well with observed background Hg concentrations. The anthropogenic sources contributed 35-50% of THg concentration and 50-70% of total deposition in polluted regions. Sensitivity analysis was performed to assess the impacts of mercury emissions from power plants, non-ferrous metal smelters and cement plants. It is found that power plants are the most important emission sources in the North China, the Yangtze River Delta (YRD) and the Pearl River Delta (PRD) while the contribution of non-ferrous metal smelters is most significant in the Southwest China. The impacts of cement plants are significant in the YRD, PRD and Central China.

  9. Aerosol impact on seasonal prediction using FIM-Chem-iHYCOM coupled model

    Science.gov (United States)

    sun, shan; Grell, Georg; Bleck, Rainer

    2016-04-01

    A coupled model consisting of the weather model FIM and the ocean model iHYCOM, both operating on an icosahedral horizontal grid, is being developed for subseasonal to seasonal prediction. Initial results indicate that the model skill is comparable to that of the operational model CFSv2 used by NCEP. In addition, an online atmospheric chemistry module is coupled to FIM. The purpose of onging experiments with the FIM-Chem-iHYCOM combination is to investigate the aerosol impact on the atmospheric and oceanic circulation at the seasonal scale. We compare the model sensitivity with various chemistry emissions, including aerosols, fire and anthropogenic emissions. Additional emphasis of this work is on the effect of aerosols on cloudiness and precipitation, either directly or indirectly through changes in SST. To isolate the latter effect, we conduct parallel experiments with observed SST.

  10. Comment on ``Minimum free-energy pathway of nucleation'' [J. Chem. Phys. 135, 134508 (2011)

    Science.gov (United States)

    Schmelzer, Jürn W. P.; Abyzov, Alexander S.

    2012-03-01

    In their recent paper [J. Chem. Phys. 135, 134508 (2011)], Philippe and Blavette, 10.1063/1.3644935 claimed to have found for the first time—based on minimum free energy considerations—that the nucleation pathway in solid solutions involves a universal two-step behavior: nuclei sharply enrich up to near equilibrium values of the concentration and then grow. This claim of priority is not correct. The same scenario was proposed by us long ago [J. W. P. Schmelzer, A. R. Gokhman, and V. M. Fokin, J. Colloid Interface Sci. 272, 109 (2004)], 10.1016/j.jcis.2003.08.038 and then applied and further developed. In particular, it was shown by us that only the account of both thermodynamic and kinetic factors allows one to determine correctly the most probable path of evolution in nucleation-growth processes. The two-step scenario is retained, however, also in these generalizations of our original approach.

  11. The PubChemQC Project: a large chemical database from the first principle calculations

    CERN Document Server

    Nakata, Maho

    2015-01-01

    In this research, we have been constructing a large database of molecules by {\\it ab initio} calculations. Currently, we have over 1.53 million entries of 6-31G* B3LYP optimized geometries and ten excited states by 6-31+G* TDDFT calculations. To calculate molecules, we only refer the InChI (International Chemical Identifier) representation of chemical formula by the International Union of Pure and Applied Chemistry (IUPAC), thus, no reference to experimental data. These results are open to public at http://pubchemqc.riken.jp/. The molecular data have been taken from the PubChem Project (http://pubchem.ncbi.nlm.nih.gov/) which is one of the largest in the world (approximately 63 million molecules are listed) and free (public domain) database. Our final goal is, using these data, to develop a molecular search engine or molecular expert system to find molecules which have desired properties.

  12. HExpoChem: a systems biology resource to explore human exposure to chemicals

    DEFF Research Database (Denmark)

    Taboureau, Olivier; Jacobsen, Ulrik Plesner; Kalhauge, Christian Gram

    2013-01-01

    of computational biology approaches are needed to assess the health risks of chemical exposure. Here we present HExpoChem, a tool based on environmental chemicals and their bioactivities on human proteins with the objective of aiding the qualitative exploration of human exposure to chemicals. The chemical......Summary: Humans are exposed to diverse hazardous chemicals daily. Although an exposure to these chemicals is suspected to have adverse effects on human health, mechanistic insights into how they interact with the human body are still limited. Therefore, acquisition of curated data and development......–protein interactions have been enriched with a quality-scored human protein–protein interaction network, a protein–protein association network and a chemical–chemical interaction network, thus allowing the study of environmental chemicals through formation of protein complexes and phenotypic outcomes enrichment...

  13. Design and Development of ChemInfoCloud: An Integrated Cloud Enabled Platform for Virtual Screening.

    Science.gov (United States)

    Karthikeyan, Muthukumarasamy; Pandit, Deepak; Bhavasar, Arvind; Vyas, Renu

    2015-01-01

    The power of cloud computing and distributed computing has been harnessed to handle vast and heterogeneous data required to be processed in any virtual screening protocol. A cloud computing platorm ChemInfoCloud was built and integrated with several chemoinformatics and bioinformatics tools. The robust engine performs the core chemoinformatics tasks of lead generation, lead optimisation and property prediction in a fast and efficient manner. It has also been provided with some of the bioinformatics functionalities including sequence alignment, active site pose prediction and protein ligand docking. Text mining, NMR chemical shift (1H, 13C) prediction and reaction fingerprint generation modules for efficient lead discovery are also implemented in this platform. We have developed an integrated problem solving cloud environment for virtual screening studies that also provides workflow management, better usability and interaction with end users using container based virtualization, OpenVz.

  14. WRF fire simulation coupled with a fuel moisture model and smoke transport by WRF-Chem

    CERN Document Server

    Kochanski, Adam K; Mandel, Jan; Kim, Minjeong

    2012-01-01

    We describe two recent additions to WRF coupled with a fire spread model. Fire propagation is strongly dependent on fuel moisture, which in turn depends on the history of the atmosphere. We have implemented a equilibrium time-lag model of fuel moisture driven by WRF variables. The code allows the user to specify fuel parameters, with the defaults calibrated to the Canadian fire danger rating system for 10-hour fuel. The moisture model can run coupled with the atmosphere-fire model, or offline from WRF output to equilibrate the moisture over a period of time and to provide initial moisture conditions for a coupled atmosphere-fire-moisture simulation. The fire model also inserts smoke tracers into WRF-Chem to model the transport of fire emissions. The coupled model is available from OpenWFM.org. An earlier version of the fire model coupled with atmosphere is a part of WRF release.

  15. Mixed Waste Treatment Using the ChemChar Thermolytic Detoxification Technique

    Energy Technology Data Exchange (ETDEWEB)

    Kuchynka, D.J.

    1997-01-01

    This R and D program addresses the treatment of mixed waste employing the ChemChar Thermolytic Detoxification process. Surrogate mixed waste streams will be treated in a four inch diameter, continuous feed, adiabatic reactor with the goal of meeting all regulatory treatment levels for the contaminants in the surrogates with the concomitant production of contaminant free by-products. Successful completion of this program will show that organic contaminants in mixed waste surrogates will be converted to a clean, energy rich synthesis gas capable of being used, without further processing, for power or heat generation. The inorganic components in the surrogates will be found to be adsorbed on a macroporous coal char activated carbon substrate which is mixed with the waste prior to treatment. These contaminants include radioactive metal surrogate species, RCRA hazardous metals and any acid gases formed during the treatment process. The program has three main tasks that will be performed to meet the above objectives. The first task is the design and construction of the four inch reactor at Mirage Systems in Sunnyvale, CA. The second task is production and procurement of the activated carbon char employed in the ChemChartest runs and identification of two surrogate mixed wastes. The last task is testing and operation of the reactor on char/surrogate waste mixtures to be performed at the University of Missouri. The deliverables for the project are a Design Review Report, Operational Test Plan, Topical Report and Final Report. This report contains only the results of the design and construction carbon production-surrogate waste identification tasks.Treatment of the surrogate mixed wastes has just begun and will not be reported in this version of the Final Report. The latter will be reported in the final version of the Final Report.

  16. Viral vectors for gene modification of plants as chem/bio sensors.

    Energy Technology Data Exchange (ETDEWEB)

    Manginell, Monica; Harper, Jason C.; Arango, Dulce C.; Brozik, Susan Marie; Dolan, Patricia L.

    2006-11-01

    Chemical or biological sensors that are specific, sensitive, and robust allowing intelligence gathering for verification of nuclear non-proliferation treaty compliance and detouring production of weapons of mass destruction are sorely needed. Although much progress has been made in the area of biosensors, improvements in sensor lifetime, robustness, and device packaging are required before these devices become widely used. Current chemical and biological detection and identification techniques require less-than-covert sample collection followed by transport to a laboratory for analysis. In addition to being expensive and time consuming, results can often be inconclusive due to compromised sample integrity during collection and transport. We report here a demonstration of a plant based sensor technology which utilizes mature and seedling plants as chemical sensors. One can envision genetically modifying native plants at a site of interest that can report the presence of specific toxins or chemicals. In this one year project we used a developed inducible expression system to show the feasibility of plant sensors. The vector was designed as a safe, non-infectious vector which could be used to invade, replicate, and introduce foreign genes into mature host plants that then allow the plant to sense chem/bio agents. The genes introduced through the vector included a reporter gene that encodes for green fluorescent protein (GFP) and a gene that encodes for a mammalian receptor that recognizes a chemical agent. Specifically, GFP was induced by the presence of 17-{beta}-Estradiol (estrogen). Detection of fluorescence indicated the presence of the target chemical agent. Since the sensor is a plant, costly device packaging development or manufacturing of the sensor were not required. Additionally, the biological recognition and reporting elements are maintained in a living, natural environment and therefore do not suffer from lifetime disadvantages typical of most biosensing

  17. Chemistry of diagenetic features analyzed by ChemCam at Pahrump Hills, Gale crater, Mars

    Science.gov (United States)

    Nachon, Marion; Mangold, Nicolas; Forni, Olivier; Kah, Linda C.; Cousin, Agnes; Wiens, Roger C.; Anderson, Ryan; Blaney, Diana L.; Blank, Jen G.; Calef, Fred J.; Clegg, Samuel M.; Fabre, Cecile; Fisk, Martin R.; Gasnault, Olivier; Grotzinger, John P.; Kronyak, Rachel; Lanza, Nina L.; Lasue, Jeremie; Le Deit, Laetitia; Le Mouelic, Stephane; Maurice, Sylvestre; Meslin, Pierre-Yves; Oehler, D. Z.; Payre, Valerie; Rapin, William; Schroder, Susanne; Stack, Katherine M.; Sumner, Dawn

    2017-01-01

    The Curiosity rover's campaign at Pahrump Hills provides the first analyses of lower Mount Sharp strata. Here we report ChemCam elemental composition of a diverse assemblage of post-depositional features embedded in, or cross-cutting, the host rock. ChemCam results demonstrate their compositional diversity, especially compared to the surrounding host rock: (i) Dendritic aggregates and relief enhanced features, characterized by a magnesium enhancement and sulfur detection, and interpreted as Mg-sulfates; (ii) A localized observation that displays iron enrichment associated with sulfur, interpreted as Fe-sulfate; (iii) Dark raised ridges with varying Mg- and Ca-enriched compositions compared to host rock; (iv) Several dark-toned veins with calcium enhancement associated with fluorine detection, interpreted as fluorite veins. (v) Light-toned veins with enhanced calcium associated with sulfur detection, and interpreted as Ca-sulfates. The diversity of the Pahrump Hills diagenetic assemblage suggests a complex post-depositional history for fine-grained sediments for which the origin has been interpreted as fluvial and lacustrine. Assessment of the spatial and relative temporal distribution of these features shows that the Mg-sulfate features are predominant in the lower part of the section, suggesting local modification of the sediments by early diagenetic fluids. In contrast, light-toned Ca-sulfate veins occur in the whole section and cross-cut all other features. A relatively late stage shift in geochemical conditions could explain this observation. The Pahrump Hills diagenetic features have no equivalent compared to targets analyzed in other locations at Gale crater. Only the light-toned Ca-sulfate veins are present elsewhere, along Curiosity's path, suggesting they formed through a common late-stage process that occurred at over a broad area.

  18. Towards a forecasting system of air quality for Asia using the WRF-Chem model

    Science.gov (United States)

    Katinka Petersen, Anna; Kumar, Rajesh; Brasseur, Guy; Granier, Claire

    2013-04-01

    The degradation of air quality in Asia resulting from the intensification of human activities, and the related impacts on the health of billions of people have become an urgent matter of concern. The World Health Organization states that each year nearly 3.3 million people die worldwide prematurely because of air pollution. The situation is particularly acute in Asia. Improving air quality over the Asian continent has become a major challenge for national, regional and local authorities. A prerequisite for air quality improvement is the development of a reliable monitoring system with surface instrumentation and space platforms as well as an analysis and prediction system based on an advanced chemical-meteorological model. The aim is to use the WRF-Chem model for the prediction of daily air quality for the Asian continent with spatial resolution that will be increased in densely populated areas by grid nesting. The modeling system covers a nearly the entire Asian continent so that transport processes of chemical compounds within the continent are simulated and analyzed. To additionally account for the long-range effects and assess their relative importance against regional emissions, the regional chemical transport modeling system uses information from a global modeling system as boundary conditions. The first steps towards a forecasting system over Asia are to test the model performance over this large model domain and the different emissions inventories available for Asia. In this study, the WRF-Chem model was run for a domain covering 60°E to 150°E, 5°S to 50°N at a resolution of 60 km x 60 km for January 2006 with three alternative emission inventories available for Asia (MACCITY, INTEX-B and REAS). We present an intercomparison of the three different simulations and evaluate the simulations with satellite and in situ observations, with focus on ozone, particulate matter, nitrogen oxides and carbon monoxide. The differences between the simulations using

  19. NutriChem: a systems chemical biology resource to explore the medicinal value of plant-based foods

    DEFF Research Database (Denmark)

    Jensen, Kasper; Panagiotou, Gianni; Kouskoumvekaki, Irene

    2015-01-01

    There is rising evidence of an inverse association be-tween chronic diseases and diets characterized byrich fruit and vegetable consumption. Dietary com-ponents may act directly or indirectly on the humangenome and modulate multiple processes involvedin disease risk and disease progression. However......,there is currently no exhaustive resource on thehealth benefits associated to specific dietary inter-ventions, or a resource covering the broad molecu-lar content of food. Here we present the first releaseof NutriChem, available athttp://cbs.dtu.dk/services/NutriChem-1.0, a database generated by text miningof 21...... million MEDLINE abstracts for information thatlinks plant-based foods with their small moleculecomponents and human disease phenotypes. Nu-triChem contains text-mined data for 18478 pairs of1772 plant-based foods and 7898 phytochemicals,and 6242 pairs of 1066 plant-based foods and 751diseases. In addition...

  20. A new WRF-Chem treatment for studying regional scale impacts of cloud-aerosol interactions in parameterized cumuli

    Science.gov (United States)

    Berg, L. K.; Shrivastava, M.; Easter, R. C.; Fast, J. D.; Chapman, E. G.; Liu, Y.

    2014-04-01

    A new treatment of cloud-aerosol interactions within parameterized shallow and deep convection has been implemented in WRF-Chem that can be used to better understand the aerosol lifecycle over regional to synoptic scales. The modifications to the model to represent cloud-aerosol interactions include treatment of the cloud droplet number mixing ratio; key cloud microphysical and macrophysical parameters (including the updraft fractional area, updraft and downdraft mass fluxes, and entrainment) averaged over the population of shallow clouds, or a single deep convective cloud; and vertical transport, activation/resuspension, aqueous chemistry, and wet removal of aerosol and trace gases in warm clouds. These changes have been implemented in both the WRF-Chem chemistry packages as well as the Kain-Fritsch cumulus parameterization that has been modified to better represent shallow convective clouds. Preliminary testing of the modified WRF-Chem has been completed using observations from the Cumulus Humilis Aerosol Processing Study (CHAPS) as well as a high-resolution simulation that does not include parameterized convection. The simulation results are used to investigate the impact of cloud-aerosol interactions on regional scale transport of black carbon (BC), organic aerosol (OA), and sulfate aerosol. Based on the simulations presented here, changes in the column integrated BC can be as large as -50% when cloud-aerosol interactions are considered (due largely to wet removal), or as large as +40% for sulfate in non-precipitating conditions due to the sulfate production in the parameterized clouds. The modifications to WRF-Chem version 3.2.1 are found to account for changes in the cloud drop number concentration (CDNC) and changes in the chemical composition of cloud-drop residuals in a way that is consistent with observations collected during CHAPS. Efforts are currently underway to port the changes described here to WRF-Chem version 3.5, and it is anticipated that they

  1. A fast stratospheric chemistry solver: the E4CHEM submodel for the atmospheric chemistry global circulation model EMAC

    Directory of Open Access Journals (Sweden)

    A. J. G. Baumgaertner

    2010-02-01

    Full Text Available The atmospheric chemistry general circulation model ECHAM5/MESSy (EMAC and the atmospheric chemistry box model CAABA are extended by a computationally very efficient submodel for atmospheric chemistry, E4CHEM. It focuses on stratospheric chemistry but also includes background tropospheric chemistry. It is based on the chemistry of MAECHAM4-CHEM and is intended to serve as a simple and fast alternative to the flexible but also computationally more demanding submodel MECCA. In a model setup with E4CHEM, EMAC is now also suitable for simulations of longer time scales. The reaction mechanism contains basic O3, CH4, CO, HOx, NOx and ClOx gas phase chemistry. In addition, E4CHEM includes optional fast routines for heterogeneous reactions on sulphate aerosols and polar stratospheric clouds (substituting the existing submodels PSC and HETCHEM, and scavenging (substituting the existing submodel SCAV. We describe the implementation of E4CHEM into the MESSy structure of CAABA and EMAC. For some species the steady state in the box model differs by up to 100% when compared to results from CAABA/MECCA due to different reaction rates. After an update of the reaction rates in E4CHEM the mixing ratios in both boxmodel and 3-D model simulations are in satisfactory agreement with the results from a simulation where MECCA with a similar chemistry scheme was employed. Finally, a comparison against a simulation with a more complex and already evaluated chemical mechanism is presented in order to discuss shortcomings associated with the simplification of the chemical mechanism.

  2. ChemCam Observations of Manganese in Rock Targets (Sols 778-1384): An Indicator of Redox and Habitability Conditions

    Science.gov (United States)

    Lanza, N.; Lamm, S. N.; Frydenvang, J.; Wiens, R. C.; Kirk, M. F.

    2016-12-01

    Recent results from the Curiosity Mars rover have identified enrichments of manganese in rock targets throughout Gale crater. Some of these are inferred to be Mn-oxide minerals. High concentrations of Mn on Earth are typically found as secondary mineral deposits, requiring abundant liquid water and highly oxidizing conditions to form. The earliest terrestrial manganese deposits are associated with the rise of free oxygen in the atmosphere 2.5 Gya. Thus the discovery of Mn-oxides on Mars raises the possibility that the martian atmosphere once contained more oxygen. Here we assess Mn abundance in all rocks analyzed by ChemCam along the rover's traverse over sols 778-1384. During this time 477 rocks were analyzed with a total of 3296 sampling locations. Of these, 125 ( 4%) on 61 rocks (12%) were found to contain abundances of Mn 2-sigma over the mean, corresponding to 1.3 wt% MnO. This is similar to results for rock targets from the first 777 sols of the traverse. Relationships between Mn and major and minor elements were also assessed for all rock targets. Higher Mn is associated with lower Si and higher Fe, Na, Al, and Li. Elevated Mn was found in a range of rock types, including conglomerates, fine-grained sandstones, and veins. LIBS data were examined for potential shot-to-shot trends to determine whether Mn is associated with surface features such as coatings or layers; no strong trends were identified. Remote Micro-Imager (RMI) images of rock targets were analyzed for texture, grain size, and albedo. No specific rock features were correlated with Mn abundance. Of sampling locations with Mn abundances above 2-sigma, over 50% were in the Stimson formation, the youngest geologic unit identified in Gale to date. Our results suggest that Mn in this region may have be concentrated prior to incorporation into sediments, and the observed compositional and spatial variations may be the result of differing source regions. Work is ongoing to better understand the nature of

  3. Interpreting aerosol lifetimes using the GEOS-Chem model and constraints from radionuclide measurements

    Science.gov (United States)

    Croft, B.; Pierce, J. R.; Martin, R. V.

    2014-04-01

    Aerosol removal processes control global aerosol abundance, but the rate of that removal remains uncertain. A recent study of aerosol-bound radionuclide measurements after the Fukushima Daiichi nuclear power plant accident documents 137Cs removal (e-folding) times of 10.0-13.9 days, suggesting that mean aerosol lifetimes in the range of 3-7 days in global models might be too short by a factor of two. In this study, we attribute this discrepancy to differences between the e-folding and mean aerosol lifetimes. We implement a simulation of 137Cs and 133Xe into the GEOS-Chem chemical transport model and examine the removal rates for the Fukushima case. We find a general consistency between modelled and measured e-folding times. The simulated 137Cs global burden e-folding time is about 14 days. However, the simulated mean lifetime of aerosol-bound 137Cs over a 6-month post-accident period is only 1.8 days. We find that the mean lifetime depends strongly on the removal rates in the first few days after emissions, before the aerosols leave the boundary layer and are transported to altitudes and latitudes where lifetimes with respect to wet removal are longer by a few orders of magnitude. We present sensitivity simulations that demonstrate the influence of differences in altitude and location of the radionuclides on the mean lifetime. Global mean lifetimes are shown to strongly depend on the altitude of injection. The global mean 137Cs lifetime is more than one order of magnitude greater for the injection at 7 km than into the boundary layer above the Fukushima site. Instantaneous removal rates are slower during the first few days after the emissions for a free tropospheric versus boundary layer injection and this strongly controls the mean lifetimes. Global mean aerosol lifetimes for the GEOS-Chem model are 3-6 days, which is longer than that for the 137Cs injected at the Fukushima site (likely due to precipitation shortly after Fukushima emissions), but similar to the

  4. ChemVoyage: A Web-Based, Simulated Learning Environment with Scaffolding and Linking Visualization to Conceptualization

    Science.gov (United States)

    McRae, Christopher; Karuso, Peter; Liu, Fei

    2012-01-01

    The Web is now a standard tool for information access and dissemination in higher education. The prospect of Web-based, simulated learning platforms and technologies, however, remains underexplored. We have developed a Web-based tutorial program (ChemVoyage) for a third-year organic chemistry class on the topic of pericyclic reactions to…

  5. Comment on "Soret motion in non-ionic binary molecular mixtures" [J. Chem. Phys. 135, 054102 (2011)].

    Science.gov (United States)

    Semenov, Semen N; Schimpf, Martin E

    2012-09-28

    The material transport equations derived in the article by Leroyer and Würger [J. Chem. Phys. 135, 054102 (2011)] do not adequately provide a description of material transport in liquid binary systems. An alternate approach based on non-equilibrium thermodynamics is presented.

  6. Accounting for non-linear chemistry of ship plumes in the GEOS-Chem global chemistry transport model

    NARCIS (Netherlands)

    Vinken, G.C.M.; Boersma, K.F.; Jacob, D.J.; Meijer, E.W.

    2011-01-01

    We present a computationally efficient approach to account for the non-linear chemistry occurring during the dispersion of ship exhaust plumes in a global 3-D model of atmospheric chemistry (GEOS-Chem). We use a plume-in-grid formulation where ship emissions age chemically for 5 h before being relea

  7. Accounting for non-linear chemistry of ship plumes in the GEOS-Chem global chemistry transport model

    NARCIS (Netherlands)

    Meijer, E.W.; Vinken, G.C.M.; Boersma, K.F.; Jacob, D.J.

    2011-01-01

    Abstract. We present a computationally efficient approach to account for the non-linear chemistry occurring during the dispersion of ship exhaust plumes in a global 3-D model of atmospheric chemistry (GEOS-Chem). We use a plume-ingrid formulation where ship emissions age chemically for 5 h before be

  8. The "Virtual ChemLab" Project: A Realistic and Sophisticated Simulation of Organic Synthesis and Organic Qualitative Analysis

    Science.gov (United States)

    Woodfield, Brian F.; Andrus, Merritt B.; Waddoups, Gregory L.; Moore, Melissa S.; Swan, Richard; Allen, Rob; Bodily, Greg; Andersen, Tricia; Miller, Jordan; Simmons, Bryon; Stanger, Richard

    2005-01-01

    A set of sophisticated and realistic laboratory simulations is created for use in freshman- and sophomore-level chemistry classes and laboratories called 'Virtual ChemLab'. A detailed assessment of student responses is provided and the simulation's pedagogical utility is described using the organic simulation.

  9. Links to Other DBs (based on UniChem) - NBDC NikkajiRDF | LSDB Archive [Life Science Database Archive metadata

    Lifescience Database Archive (English)

    Full Text Available s and chemical substances registered in other databases* by using skos:closeMatch. This is based on a work a...hemical substances in other databases which were acquired using UniChem FTP service ( ftp://ftp.ebi.ac.uk/pub/databases

  10. Evaluating the Effectiveness of the Open-Access ChemWiki Resource as a Replacement for Traditional General Chemistry Textbooks

    Science.gov (United States)

    Allen, Gregory; Guzman-Alvarez, Alberto; Smith, Amy; Gamage, Alan; Molinaro, Marco; Larsen, Delmar S.

    2015-01-01

    Open educational resources (OERs) provide a potential alternative to costly textbooks and can allow content to be edited and adapted to a variety of classroom environments. At the University of California, Davis, the OER "ChemWiki" project, as part of the greater STEMWiki Hyperlibrary, was developed to supplant traditional post-secondary…

  11. Effect of MERRA-2 initial and boundary conditions on WRF-Chem aerosol simulations over the Arabian Peninsula

    Science.gov (United States)

    Ukhov, Alexander; Stenchikov, Georgiy

    2017-04-01

    In this study, we test the sensitivity of the horizontal and vertical distributions of aerosols to the initial and boundary conditions (IC&BC) of the aerosol/chemistry. We use the WRF-Chem model configured over the Arabian Peninsula to study both dust and anthropogenic aerosols. Currently, in the WRF-Chem the aerosol/chemistry IC&BC are constructed using either default aerosol/chemistry profiles with no inflow of aerosols and chemicals through the lateral boundaries or using the aerosol/chemistry fields from MOZART, the model for ozone and related chemical tracers from the NCAR. Here, we construct aerosol/chemistry IC&BC using MERRA-2 output. MERRA-2 is a recently developed reanalysis that assimilates ground-based and satellite observations to provide the improved distributions of aerosols and chemical species. We ran WRF-Chem simulations for July-August 2015 using GOCART/AFWA dust emission and GOCART aerosol schemes. We used the EDGAR HTAP V4 dataset to calculate SO2 emissions. Comparison of three runs initiated using the same ERA-Interim reanalysis fields but different aerosol/chemistry IC&BC (default WRF-Chem, MOZART, and MERRA-2) with AERONET, Micropulse Lidar, Balloon, and satellite observations shows that the MERRA-2 IC&BC are superior.

  12. ChemCam investigation of resistant fracture-fill cements at Yellowknife Bay, Gale Crater, Mars

    Science.gov (United States)

    Leveille, R. J.; Wiens, R. C.; Anderson, R. B.; Berger, G.; Bridges, J.; Clark, B. C.; Cousin, A.; Edgar, L. A.; Fabre, C.; Forni, O.; Grotzinger, J. P.; Kah, L. C.; Lanza, N.; Lasue, J.; Le Mouelic, S.; Leshin, L. A.; Mangold, N.; Maurice, S.; McLennan, S. M.; Meslin, P.; Mezzacappa, A.; Newsom, H. E.; Ollila, A.; Schröder, S.; Siebach, K. L.; Thompson, L.; Team, M.

    2013-12-01

    ChemCam is a remote sensing instrument on the Curiosity rover and it is capable of providing rapid geochemical analyses of targets up to 7m away. It can also provide detailed, high spatial resolution (sub-mm), three-dimensional chemical data. Here, we describe Remote Microscopic Imager (RMI) mosaics and detailed LIBS analyses, including rasters and depth profiles of distinctive fracture-filling isopachous cements. In addition, APXS analyses and Mastcam colour images provide additional information and geological context. These resistant features generally appear as centimeter-thick, sub-parallel raised ridges, often sub-vertical and generally composed of two to four layers. Major, minor and trace element data reveal that the cements have a distinct composition compared to the host sedimentary rock and at least two generations of cements can be identified based on composition. At McGrath, a tilted, three-layer vein was investigated by performing a 20-point line raster across the exposed layers (on edge) as well as depth profiles by firing 150 laser shots at a single point. Both of these analyses show that the two outer layers have a similar composition, while the center layer is distinctly different, revealing a cement stratigraphy. In particular, the outer layers show elevated MgO (14-18 wt. %) and possibly elevated Li compared to the middle layer. These compositions suggest that two generations of cements formed from two fluids of different composition or that the precipitating fluid's composition evolved over time, and that Mg-rich phyllosilicates may occur in the cements. Additional rasters and depth profiles were also performed on similar targets. These vein-like features record aqueous processes likely related to early and shallow diagenesis in a habitable lacustrine/fluvial sedimentary environment in Yellowknife Bay. Diagenetic features, such as these Mg-rich veins, as well as Ca-sulfate veins, concretions, and nodules may be common on Mars, as they are found

  13. Iodine's impact on tropospheric oxidants: a global model study in GEOS-Chem

    Science.gov (United States)

    Sherwen, T.; Evans, M. J.; Carpenter, L. J.; Andrews, S. J.; Lidster, R. T.; Dix, B.; Koenig, T. K.; Sinreich, R.; Ortega, I.; Volkamer, R.; Saiz-Lopez, A.; Prados-Roman, C.; Mahajan, A. S.; Ordóñez, C.

    2016-02-01

    We present a global simulation of tropospheric iodine chemistry within the GEOS-Chem chemical transport model. This includes organic and inorganic iodine sources, standard gas-phase iodine chemistry, and simplified higher iodine oxide (I2OX, X = 2, 3, 4) chemistry, photolysis, deposition, and parametrized heterogeneous reactions. In comparisons with recent iodine oxide (IO) observations, the simulation shows an average bias of ˜ +90 % with available surface observations in the marine boundary layer (outside of polar regions), and of ˜ +73 % within the free troposphere (350 hPa terms of global tropospheric IY burden (contributing up to 70 %). The iodine chemistry leads to a significant global tropospheric O3 burden decrease (9.0 %) compared to standard GEOS-Chem (v9-2). The iodine-driven OX loss rate1 (748 Tg OX yr-1) is due to photolysis of HOI (78 %), photolysis of OIO (21 %), and reaction between IO and BrO (1 %). Increases in global mean OH concentrations (1.8 %) by increased conversion of hydroperoxy radicals exceeds the decrease in OH primary production from the reduced O3 concentration. We perform sensitivity studies on a range of parameters and conclude that the simulation is sensitive to choices in parametrization of heterogeneous uptake, ocean surface iodide, and I2OX (X = 2, 3, 4) photolysis. The new iodine chemistry combines with previously implemented bromine chemistry to yield a total bromine- and iodine-driven tropospheric O3 burden decrease of 14.4 % compared to a simulation without iodine and bromine chemistry in the model, and a small increase in OH (1.8 %). This is a significant impact and so halogen chemistry needs to be considered in both climate and air quality models. 1 Here OX is defined as O3 + NO2 + 2NO3 + PAN + PMN+PPN + HNO4 + 3N2O5 + HNO3 + BrO + HOBr + BrNO2+2BrNO3 + MPN + IO + HOI + INO2 + 2INO3 + 2OIO+2I2O2 + 3I2O3 + 4I2O4, where PAN = peroxyacetyl nitrate, PPN = peroxypropionyl nitrate, MPN = methyl peroxy nitrate, and MPN

  14. Numerical simulation for regional ozone concentrations: A case study by weather research and forecasting/chemistry (WRF/Chem) model

    Energy Technology Data Exchange (ETDEWEB)

    Habib Al Razi, Khandakar Md; Hiroshi, Moritomi [Environmental and Renewable Energy System, Graduate School of Engineering, Gifu University, 1-1 Yanagido, Gifu City, 501-1193 (Japan)

    2013-07-01

    The objective of this research is to better understand and predict the atmospheric concentration distribution of ozone and its precursor (in particular, within the Planetary Boundary Layer (Within 110 km to 12 km) over Kasaki City and the Greater Tokyo Area using fully coupled online WRF/Chem (Weather Research and Forecasting/Chemistry) model. In this research, a serious and continuous high ozone episode in the Greater Tokyo Area (GTA) during the summer of 14–18 August 2010 was investigated using the observation data. We analyzed the ozone and other trace gas concentrations, as well as the corresponding weather conditions in this high ozone episode by WRF/Chem model. The simulation results revealed that the analyzed episode was mainly caused by the impact of accumulation of pollution rich in ozone over the Greater Tokyo Area. WRF/Chem has shown relatively good performance in modeling of this continuous high ozone episode, the simulated and the observed concentrations of ozone, NOx and NO2 are basically in agreement at Kawasaki City, with best correlation coefficients of 0.87, 0.70 and 0.72 respectively. Moreover, the simulations of WRF/Chem with WRF preprocessing software (WPS) show a better agreement with meteorological observations such as surface winds and temperature profiles in the ground level of this area. As a result the surface ozone simulation performances have been enhanced in terms of the peak ozone and spatial patterns, whereas WRF/Chem has been succeeded to generate meteorological fields as well as ozone, NOx, NO2 and NO.

  15. Numerical simulation for regional ozone concentrations: A case study by weather research and forecasting/chemistry (WRF/Chem model

    Directory of Open Access Journals (Sweden)

    Khandakar Md Habib Al Razi, Moritomi Hiroshi

    2013-01-01

    Full Text Available The objective of this research is to better understand and predict the atmospheric concentration distribution of ozone and its precursor (in particular, within the Planetary Boundary Layer (Within 110 km to 12 km over Kasaki City and the Greater Tokyo Area using fully coupled online WRF/Chem (Weather Research and Forecasting/Chemistry model. In this research, a serious and continuous high ozone episode in the Greater Tokyo Area (GTA during the summer of 14–18 August 2010 was investigated using the observation data. We analyzed the ozone and other trace gas concentrations, as well as the corresponding weather conditions in this high ozone episode by WRF/Chem model. The simulation results revealed that the analyzed episode was mainly caused by the impact of accumulation of pollution rich in ozone over the Greater Tokyo Area. WRF/Chem has shown relatively good performance in modeling of this continuous high ozone episode, the simulated and the observed concentrations of ozone, NOx and NO2 are basically in agreement at Kawasaki City, with best correlation coefficients of 0.87, 0.70 and 0.72 respectively. Moreover, the simulations of WRF/Chem with WRF preprocessing software (WPS show a better agreement with meteorological observations such as surface winds and temperature profiles in the ground level of this area. As a result the surface ozone simulation performances have been enhanced in terms of the peak ozone and spatial patterns, whereas WRF/Chem has been succeeded to generate meteorological fields as well as ozone, NOx, NO2 and NO.

  16. In situ calibration using univariate analyses based on the onboard ChemCam targets: first prediction of Martian rock and soil compositions

    Energy Technology Data Exchange (ETDEWEB)

    Fabre, C. [GeoRessources lab, Université de Lorraine, Nancy (France); Cousin, A.; Wiens, R.C. [Los Alamos National Laboratory, Los Alamos, NM (United States); Ollila, A. [University of NM, Albuquerque (United States); Gasnault, O.; Maurice, S. [IRAP, Toulouse (France); Sautter, V. [Museum National d' Histoire Naturelle, Paris (France); Forni, O.; Lasue, J. [IRAP, Toulouse (France); Tokar, R.; Vaniman, D. [Planetary Science Institute, Tucson, AZ (United States); Melikechi, N. [Delaware State University (United States)

    2014-09-01

    Curiosity rover landed on August 6th, 2012 in Gale Crater, Mars and it possesses unique analytical capabilities to investigate the chemistry and mineralogy of the Martian soil. In particular, the LIBS technique is being used for the first time on another planet with the ChemCam instrument, and more than 75,000 spectra have been returned in the first year on Mars. Curiosity carries body-mounted calibration targets specially designed for the ChemCam instrument, some of which are homgeneous glasses and others that are fine-grained glass-ceramics. We present direct calibrations, using these onboard standards to infer elements and element ratios by ratioing relative peak areas. As the laser spot size is around 300 μm, the LIBS technique provides measurements of the silicate glass compositions representing homogeneous material and measurements of the ceramic targets that are comparable to fine-grained rock or soil. The laser energy and the auto-focus are controlled for all sequences used for calibration. The univariate calibration curves present relatively to very good correlation coefficients with low RSDs for major and ratio calibrations. Trace element calibration curves (Li, Sr, and Mn), down to several ppm, can be used as a rapid tool to draw attention to remarkable rocks and soils along the traverse. First comparisons to alpha-particle X-ray spectroscopy (APXS) data, on selected targets, show good agreement for most elements and for Mg# and Al/Si estimates. SiO{sub 2} estimates using univariate cannot be yet used. Na{sub 2}O and K{sub 2}O estimates are relevant for high alkali contents, but probably under estimated due to the CCCT initial compositions. Very good results for CaO and Al{sub 2}O{sub 3} estimates and satisfactory results for FeO are obtained. - Highlights: • In situ LIBS univariate calibrations are done using the Curiosity onboard standards. • Major and minor element contents can be rapidly obtained. • Trace element contents can be used as a

  17. Predicting adverse drug reactions using publicly available PubChem BioAssay data.

    Science.gov (United States)

    Pouliot, Y; Chiang, A P; Butte, A J

    2011-07-01

    Adverse drug reactions (ADRs) can have severe consequences, and therefore the ability to predict ADRs prior to market introduction of a drug is desirable. Computational approaches applied to preclinical data could be one way to inform drug labeling and marketing with respect to potential ADRs. Based on the premise that some of the molecular actors of ADRs involve interactions that are detectable in large, and increasingly public, compound screening campaigns, we generated logistic regression models that correlate postmarketing ADRs with screening data from the PubChem BioAssay database. These models analyze ADRs at the level of organ systems, using the system organ classes (SOCs). Of the 19 SOCs under consideration, nine were found to be significantly correlated with preclinical screening data. With regard to six of the eight established drugs for which we could retropredict SOC-specific ADRs, prior knowledge was found that supports these predictions. We conclude this paper by predicting that SOC-specific ADRs will be associated with three unapproved or recently introduced drugs.

  18. The Virtual ChemLab Project: A Realistic and Sophisticated Simulation of Inorganic Qualitative Analysis

    Science.gov (United States)

    Woodfield, Brian F.; Catlin, Heidi R.; Waddoups, Gregory L.; Moore, Melissa S.; Swan, Richard; Allen, Rob; Bodily, Greg

    2004-11-01

    We have created a set of sophisticated and realistic laboratory simulations for use in freshman- and sophomore-level chemistry classes and laboratories called Virtual ChemLab. We have completed simulations for Inorganic Qualitative Analysis, Organic Synthesis and Organic Qualitative Analysis, Experiments in Quantum Chemistry, Gas Properties, Titration Experiments, and Calorimetric and Thermochemical Experiments. The purpose of our simulations is to reinforce concepts taught in the classroom, provide an environment for creative learning, and emphasize the thinking behind instructional laboratory experiments. We have used the inorganic simulation extensively with thousands of students in our department at Brigham Young University. We have learned from our evaluation that: (i) students enjoy using these simulations and find them to be an asset in learning effective problem-solving strategies, (ii) students like the fact that they can both reproduce experimental procedures and explore various topics in ways they choose, and (iii) students naturally divide themselves into two groups: creative learners, who excel in an open-ended environment of virtual laboratories, and structured learners, who struggle in this same environment. In this article, we describe the Inorganic Qualitative Analysis simulation; we also share specific evaluation findings from using the inorganic simulation in classroom and laboratory settings.

  19. Evaluating stomatal ozone fluxes in WRF-Chem: Comparing ozone uptake in Mediterranean ecosystems

    Science.gov (United States)

    Rydsaa, J. H.; Stordal, F.; Gerosa, G.; Finco, A.; Hodnebrog, Ø.

    2016-10-01

    The development of modelling tools for estimating stomatal uptake of surface ozone in vegetation is important for the assessment of potential damage induced due to both current and future near surface ozone concentrations. In this study, we investigate the skill in estimating ozone uptake in plants by the Weather Research and Forecasting model coupled with chemistry (WRF-Chem) V3.6.1, with the Wesely dry deposition scheme. To validate the stomatal uptake of ozone, the model simulations were compared with field measurements of three types of Mediterranean vegetation, over seven different periods representing various meteorological conditions. Some systematic biases in modelled ozone fluxes are revealed; the lack of an explicit and time varying dependency on plants' water availability results in overestimated daytime ozone stomatal fluxes particularly in dry periods. The optimal temperature in the temperature response function is likely too low for the woody species tested here. Also, too low nighttime stomatal conductance leads to underestimation of ozone uptake during night. We demonstrate that modelled stomatal ozone flux is improved by accounting for vapor pressure deficit in the ambient air. Based on the results of the overall comparison to measured fluxes, we propose that additional improvements to the stomatal conductance parameterization should be implemented before applying the modelling system for estimating ozone doses and potential damage to vegetation.

  20. Identification of "Known Unknowns" Utilizing Accurate Mass Data and ChemSpider

    Science.gov (United States)

    Little, James L.; Williams, Antony J.; Pshenichnov, Alexey; Tkachenko, Valery

    2012-01-01

    In many cases, an unknown to an investigator is actually known in the chemical literature, a reference database, or an internet resource. We refer to these types of compounds as "known unknowns." ChemSpider is a very valuable internet database of known compounds useful in the identification of these types of compounds in commercial, environmental, forensic, and natural product samples. The database contains over 26 million entries from hundreds of data sources and is provided as a free resource to the community. Accurate mass mass spectrometry data is used to query the database by either elemental composition or a monoisotopic mass. Searching by elemental composition is the preferred approach. However, it is often difficult to determine a unique elemental composition for compounds with molecular weights greater than 600 Da. In these cases, searching by the monoisotopic mass is advantageous. In either case, the search results are refined by sorting the number of references associated with each compound in descending order. This raises the most useful candidates to the top of the list for further evaluation. These approaches were shown to be successful in identifying "known unknowns" noted in our laboratory and for compounds of interest to others.

  1. Update on modifications to WRF-CHEM GOCART for fine-scale dust forecasting at AFWA

    Science.gov (United States)

    Jones, S. L.; Adams-Selin, R.; Hunt, E. D.; Creighton, G. A.; Cetola, J. D.

    2012-12-01

    Dust storms create hazardous health and visibility conditions. Researchers at the Air Force Weather Agency (AFWA) and Atmospheric and Environmental Research (AER) are continuing to develop a suite of mesoscale and convective-scale dust forecasting products using the Weather Research and Forecasting - Chemistry (WRF-CHEM) model coupled with the GOddard Chemistry Aerosol Radiation and Transport (GOCART) dust model. A brief survey of changes made to the GOCART dust emission scheme by AFWA and affiliates is provided. These include changes to the model's saltation algorithm and emitted particle size distribution, as well as modifications to the method for determining soil moisture impact on the dust lofting threshold. A new preferential dust source region, created by the Desert Research Institute, is also evaluated. These variations are verified using subjective satellite dust observations, as well as aerosol optical depth data from Aerosol Robotic NETwork (AERONET) stations and the Multi-angle Imaging SpectroRadiometer (MISR) and Moderate Resolution Imaging Spectroradiometer (MODIS) satellites. Integration of these new variations into an ensemble framework will also be discussed.

  2. Preliminary performance assessment of biotoxin detection for UWS applications using a MicroChemLab device.

    Energy Technology Data Exchange (ETDEWEB)

    VanderNoot, Victoria A.; Haroldsen, Brent L.; Renzi, Ronald F.; Shokair, Isaac R.

    2010-03-01

    In a multiyear research agreement with Tenix Investments Pty. Ltd., Sandia has been developing field deployable technologies for detection of biotoxins in water supply systems. The unattended water sensor or UWS employs microfluidic chip based gel electrophoresis for monitoring biological analytes in a small integrated sensor platform. This instrument collects, prepares, and analyzes water samples in an automated manner. Sample analysis is done using the {mu}ChemLab{trademark} analysis module. This report uses analysis results of two datasets collected using the UWS to estimate performance of the device. The first dataset is made up of samples containing ricin at varying concentrations and is used for assessing instrument response and detection probability. The second dataset is comprised of analyses of water samples collected at a water utility which are used to assess the false positive probability. The analyses of the two sets are used to estimate the Receiver Operating Characteristic or ROC curves for the device at one set of operational and detection algorithm parameters. For these parameters and based on a statistical estimate, the ricin probability of detection is about 0.9 at a concentration of 5 nM for a false positive probability of 1 x 10{sup -6}.

  3. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS.

    Science.gov (United States)

    Gramatica, Paola; Cassani, Stefano; Chirico, Nicola

    2014-05-15

    A database of environmentally hazardous chemicals, collected and modeled by QSAR by the Insubria group, is included in the updated version of QSARINS, software recently proposed for the development and validation of QSAR models by the genetic algorithm-ordinary least squares method. In this version, a module, named QSARINS-Chem, includes several datasets of chemical structures and their corresponding endpoints (physicochemical properties and biological activities). The chemicals are accessible in different ways (CAS, SMILES, names and so forth) and their three-dimensional structure can be visualized. Some of the QSAR models, previously published by our group, have been redeveloped using the free online software for molecular descriptor calculation, PaDEL-Descriptor. The new models can be easily applied for future predictions on chemicals without experimental data, also verifying the applicability domain to new chemicals. The QSAR model reporting format (QMRF) of these models is also here downloadable. Additional chemometric analyses can be done by principal component analysis and multicriteria decision making for screening and ranking chemicals to prioritize the most dangerous. Copyright © 2014 Wiley Periodicals, Inc.

  4. Mouse ChemR23 is expressed in dendritic cell subsets and macrophages, and mediates an anti-inflammatory activity of chemerin in a lung disease model.

    Science.gov (United States)

    Luangsay, Souphalone; Wittamer, Valérie; Bondue, Benjamin; De Henau, Olivier; Rouger, Laurie; Brait, Maryse; Franssen, Jean-Denis; de Nadai, Patricia; Huaux, François; Parmentier, Marc

    2009-11-15

    Chemerin is the ligand of the ChemR23 receptor and a chemoattractant factor for human immature dendritic cells (DCs), macrophages, and NK cells. In this study, we characterized the mouse chemerin/ChemR23 system in terms of pharmacology, structure-function, distribution, and in vivo biological properties. Mouse chemerin is synthesized as an inactive precursor (prochemerin) requiring, as in human, the precise processing of its C terminus for generating an agonist of ChemR23. Mouse ChemR23 is highly expressed in immature plasmacytoid DCs and at lower levels in myeloid DCs, macrophages, and NK cells. Mouse prochemerin is expressed in most epithelial cells acting as barriers for pathogens but not in leukocytes. Chemerin promotes calcium mobilization and chemotaxis on DCs and macrophages and these functional responses were abrogated in ChemR23 knockout mice. In a mouse model of acute lung inflammation induced by LPS, chemerin displayed potent anti-inflammatory properties, reducing neutrophil infiltration and inflammatory cytokine release in a ChemR23-dependent manner. ChemR23 knockout mice were unresponsive to chemerin and displayed an increased neutrophil infiltrate following LPS challenge. Altogether, the mouse chemerin/ChemR23 system is structurally and functionally conserved between human and mouse, and mouse can therefore be considered as a good model for studying the anti-inflammatory role of this system in the regulation of immune responses and inflammatory diseases.

  5. Visible and Near-Infrared (VNIR) Spectroscopy of Altered Basalts with Application to the ChemCam Library for Mars Science Laboratory

    Science.gov (United States)

    Hadnott, B.; Ehlmann, B. L.

    2012-12-01

    The discovery of Fe, Mg, and Al clays on Mars using VNIR spectroscopy from orbit indicates past low temperature/pressure hydrothermal and weathering environments. Laboratory analysis of Mars-analog rocks from these settings on Earth was used to build the ChemCam sample library for Mars Science Laboratory, permitting for more accurate compositional analysis of Martian samples, improved linkages between VNIR's mineralogic and ChemCam's elemental data, and improved recognition of different environmental settings for aqueous alteration. VNIR spectroscopy was used to analyze 4 suites of altered basaltic rocks—one from San Carlos, AZ and three from various locations in Iceland. Continuum shape and absorption features were found to vary, depending on the environment and extent of alteration. Relatively unaltered rocks had electronic absorptions related to ferrous iron. The strength of the 1.9- μm (μm = microns) H2O absorption correlated with the degree of aqueous alteration. Samples with strong 1.9- μm absorptions often exhibited absorption bands at 1.4, 2.2, and 2.3 μm indicating the presence of clay minerals and/or features at 0.5-0.8 μm indicative of ferric iron oxides. Diagnostic absorption features and continuum slopes have been used to identify a representative subset of rocks from each suite for further analysis for the ChemCam library. Noteworthy spectral features for all suites included variation of absorption bands from 2.0-2.5 μm. Most samples contained an absorption band near 2.21 μm, indicating the presence of Si-OH or Al-OH; a 2.3 μm band is also present in some samples, indicating the presence of Mg-OH and Fe-OH, with subtle shifts between 2.29 and 2.35 μm indicating the major cation and constituent phase (e.g. amorphous phase, smectite or chlorite). Overall continuum slope correlated with the degree of alteration. Flat slopes contained weak 1.9 μm bands (little alteration) and sometimes ferrous iron absorptions of primary minerals. Negative

  6. Accounting for non-linear chemistry of ship plumes in the GEOS-Chem global chemistry transport model

    Directory of Open Access Journals (Sweden)

    G. C. M. Vinken

    2011-06-01

    Full Text Available We present a computationally efficient approach to account for the non-linear chemistry occurring during the dispersion of ship exhaust plumes in a global 3-D model of atmospheric chemistry (GEOS-Chem. We use a plume-in-grid formulation where ship emissions age chemically for 5 h before being released in the global model grid. Besides reducing the original ship NOx emissions in GEOS-Chem, our approach also releases the secondary compounds ozone and HNO3, produced in the 5 h after the original emissions, into the model. We applied our improved method and also the widely used "instant dilution" approach to a 1-yr GEOS-Chem simulation of global tropospheric ozone-NOx-VOC-aerosol chemistry. We also ran simulations with the standard model, and a model without any ship emissions at all. Our improved GEOS-Chem model simulates up to 0.1 ppbv (or 90 % more NOx over the North Atlantic in July than GEOS-Chem versions without any ship NOx emissions at all. "Instant dilution" overestimates NOx concentrations by 50 % (0.1 ppbv and ozone by 10–25 % (3–5 ppbv over this region. These conclusions are supported by comparing simulated and observed NOx and ozone concentrations in the lower troposphere over the Pacific Ocean. The comparisons show that the improved GEOS-Chem model simulates NOx concentrations in between the instant diluting model and the model with no ship emissions, and results in lower O3 concentrations than the instant diluting model. The relative differences in simulated NOx and ozone between our improved approach and instant dilution are smallest over strongly polluted seas (e.g. North Sea, suggesting that accounting for in-plume chemistry is most relevant for pristine marine areas.

  7. Optimization of Absorber Energy Consumption for Oil Vapor Recovery Unit by ChemCAD%利用ChemCAD优化油气回收装置吸收塔能耗

    Institute of Scientific and Technical Information of China (English)

    李俊杰; 张健中; 李军伟; 黄敬东; 曹磊

    2012-01-01

    介绍了油气回收装置的基本原理,利用 ChemCAD 软件对吸收塔进行优化建模,模拟不同气相条件下的最小液相需求量,优化设计得出最佳参数,从而降低整个装置的能耗。%This paper introduces the basic principle of oil vapor recovery unit (VRU) and the optimization of absorber by ChemCAD modeling to identify the minimum liquid requirement at different inlet vapor conditions. By using optimal operating parameters, total energy consumption of the VRU is reduced.

  8. Development of a grid-independent GEOS-Chem chemical transport model (v9-02) as an atmospheric chemistry module for Earth system models

    Science.gov (United States)

    Long, M. S.; Yantosca, R.; Nielsen, J. E.; Keller, C. A.; da Silva, A.; Sulprizio, M. P.; Pawson, S.; Jacob, D. J.

    2015-03-01

    The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been re-engineered to also serve as an atmospheric chemistry module for Earth system models (ESMs). This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of the GEOS-Chem scientific code, permitting the exact same GEOS-Chem code to be used as an ESM module or as a stand-alone CTM. In this manner, the continual stream of updates contributed by the CTM user community is automatically passed on to the ESM module, which remains state of science and referenced to the latest version of the standard GEOS-Chem CTM. A major step in this re-engineering was to make GEOS-Chem grid independent, i.e., capable of using any geophysical grid specified at run time. GEOS-Chem data sockets were also created for communication between modules and with external ESM code. The grid-independent, ESMF-compatible GEOS-Chem is now the standard version of the GEOS-Chem CTM. It has been implemented as an atmospheric chemistry module into the NASA GEOS-5 ESM. The coupled GEOS-5-GEOS-Chem system was tested for scalability and performance with a tropospheric oxidant-aerosol simulation (120 coupled species, 66 transported tracers) using 48-240 cores and message-passing interface (MPI) distributed-memory parallelization. Numerical experiments demonstrate that the GEOS-Chem chemistry module scales efficiently for the number of cores tested, with no degradation as the number of cores increases. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemistry module means that the relative cost goes down with increasing number of cores in a massively parallel environment.

  9. Development of a grid-independent GEOS-chem chemical transport model as an atmospheric chemistry module for Earth System Models

    Science.gov (United States)

    Long, M. S.; Yantosca, R.; Nielsen, J. E.; Keller, C. A.; da Silva, A.; Sulprizio, M. P.; Pawson, S.; Jacob, D. J.

    2014-11-01

    The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been re-engineered to also serve as an atmospheric chemistry module for Earth System Models (ESMs). This was done using an Earth System Modelling Framework (ESMF) interface that operates independently of the GEOS-Chem scientific code, permitting the exact same GEOS-Chem code to be used as an ESM module or as a stand-alone CTM. In this manner, the continual stream of updates contributed by the CTM user community is automatically passed on to the ESM module, which remains state-of-science and referenced to the latest version of the standard GEOS-Chem CTM. A major step in this re-engineering was to make GEOS-Chem grid-independent, i.e., capable of using any geophysical grid specified at run time. GEOS-Chem data "sockets" were also created for communication between modules and with external ESM code via the ESMF. The grid-independent, ESMF-compatible GEOS-Chem is now the standard version of the GEOS-Chem CTM. It has been implemented as an atmospheric chemistry module into the NASA GEOS-5 ESM. The coupled GEOS-5/GEOS-Chem system was tested for scalability and performance with a tropospheric oxidant-aerosol simulation (120 coupled species, 66 transported tracers) using 48-240 cores and MPI parallelization. Numerical experiments demonstrate that the GEOS-Chem chemistry module scales efficiently for the number of processors tested. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemistry module means that the relative cost goes down with increasing number of MPI processes.

  10. Operational on-line coupled chemical weather forecasts for Europe with WRF/Chem

    Science.gov (United States)

    Hirtl, Marcus; Mantovani, Simone; Krüger, Bernd C.; Flandorfer, Claudia; Langer, Matthias

    2014-05-01

    Air quality is a key element for the well-being and quality of life of European citizens. Air pollution measurements and modeling tools are essential for the assessment of air quality according to EU legislation. The responsibilities of ZAMG as the national weather service of Austria include the support of the federal states and the public in questions connected to the protection of the environment in the frame of advisory and counseling services as well as expert opinions. ZAMG conducts daily Air-Quality forecasts using the on-line coupled model WRF/Chem. Meteorology is simulated simultaneously with the emissions, turbulent mixing, transport, transformation, and fate of trace gases and aerosols. The emphasis of the application is on predicting pollutants over Austria. Two domains are used for the simulations: the mother domain covers Europe with a resolution of 12 km, the inner domain includes the alpine region with a horizontal resolution of 4 km; 45 model levels are used in the vertical direction. The model runs 2 times per day for a period of 72 hours and is initialized with ECMWF forecasts. On-line coupled models allow considering two-way interactions between different atmospheric processes including chemistry (both gases and aerosols), clouds, radiation, boundary layer, emissions, meteorology and climate. In the operational set-up direct-, indirect and semi-direct effects between meteorology and air chemistry are enabled. The model is running on the HPCF (High Performance Computing Facility) of the ZAMG. In the current set-up 1248 CPUs are used. As the simulations need a big amount of computing resources, a method to safe I/O-time was implemented. Every MPI task writes all its output into the shared memory filesystem of the compute nodes. Once the WRF/Chem integration is finished, all split NetCDF-files are merged and saved on the global file system. The merge-routine is based on parallel-NetCDF. With this method the model runs about 30% faster on the SGI

  11. Application of the WRF-Chem model for the simulation of air quality over Cyprus

    Science.gov (United States)

    Kushta, Jonilda; Proestos, Yiannis; Georgiou, George; Christoudias, Theodoros; Lelieveld, Jos

    2017-04-01

    The fully coupled WRF-Chem (Weather Research and Forecasting with Chemistry) model is used to simulate air quality over Cyprus. Cyprus is an island country with complex topography, located in the eastern corner of East Mediterranean region, affected year-long by local, regional and long range transported pollution. An extensive sensitivity analysis of the model performance has been performed over the area of interest with three domains of respective grid spacing of 40, 8 and 2 km. Different configurations have been deployed regarding horizontal resolution, simulation timestep, boundary conditions, NOx emissions and speciation method of emitted NMVOCs (Non Methane Volatile Organic Compounds). The WRF-Chem model simulated hourly concentrations of air pollutants for a month-long period (July 2014) during which measurements are available over 13 stations (4 of which background stations, 1 industrial and 8 urban/traffic stations). The model was initialized with meteorological initial and boundary conditions (ICBC) using NCAR-NCEP's F Global Forecast System output (GFS) at a 1o x1o spatial resolution. The ICBC for the chemical species are derived from the MOZART global model results (2.5o x 2.5o). Both ICBCs datasets are updated every 6 hours. The emission inventory used in the study is the EDGAR-HTAP v2 dataset with a horizontal grid resolution of 0.1o × 0.1o, while an additional dataset with speciated NMVOCs (instead of summed volatile species) is also tested. The diurnal cycle of the atmospheric concentrations of ozone averaged over the island, exhibits a maximum of 114 μg/m3 when the boundary conditions are derived from MOZART and 94 μg/m3 when the boundary conditions are not included (local background and production), suggesting a constant inflow of ozone from long range transport of about 20 μg/m3. The contribution of pollution from regional sources is more pronounced at the western border due to the characteristic summer time north-northeasterly etesian flow

  12. Performance of WRF-Chem over Indian region: Comparison with measurements

    Indian Academy of Sciences (India)

    Gaurav Govardhan; Ravi S Nanjundiah; S K Satheesh; K Krishnamoorthy; V R Kotamarthi

    2015-06-01

    The aerosol mass concentrations over several Indian regions have been simulated using the online chemistry transport model, WRF-Chem, for two distinct seasons of 2011, representing the pre-monsoon (May) and post-monsoon (October) periods during the Indo–US joint experiment ‘Ganges Valley Aerosol Experiment (GVAX)’. The simulated values were compared with concurrent measurements. It is found that the model systematically underestimates near-surface BC mass concentrations as well as columnar Aerosol Optical Depths (AODs) from the measurements. Examining this in the light of the model-simulated meteorological parameters, we notice the model overestimates both planetary boundary layer height (PBLH) and surface wind speeds, leading to deeper mixing and dispersion and hence lower surface concentrations of aerosols. Shortcoming in simulating rainfall pattern also has an impact through the scavenging effect. It also appears that the columnar AODs are influenced by the unrealistic emission scenarios in the model. Comparison with vertical profiles of BC obtained from aircraft-based measurements also shows a systematic underestimation by the model at all levels. It is seen that concentration of other aerosols, viz., dust and sea-salt are closely linked with meteorological conditions prevailing over the region. Dust is higher during pre-monsoon periods due to the prevalence of north-westerly winds that advect dust from deserts of west Asia into the Indo-Gangetic plain. Winds and rainfall influence sea-salt concentrations. Thus, the unrealistic simulation of wind and rainfall leads to model simulated dust and sea-salt also to deviate from the real values; which together with BC also causes underperformance of the model with regard to columnar AOD. It appears that for better simulations of aerosols over Indian region, the model needs an improvement in the simulation of the meteorology.

  13. How wild is your model fire? Constraining WRF-Chem wildfire smoke simulations with satellite observations

    Science.gov (United States)

    Fischer, E. V.; Ford, B.; Lassman, W.; Pierce, J. R.; Pfister, G.; Volckens, J.; Magzamen, S.; Gan, R.

    2015-12-01

    Exposure to high concentrations of particulate matter (PM) present during acute pollution events is associated with adverse health effects. While many anthropogenic pollution sources are regulated in the United States, emissions from wildfires are difficult to characterize and control. With wildfire frequency and intensity in the western U.S. projected to increase, it is important to more precisely determine the effect that wildfire emissions have on human health, and whether improved forecasts of these air pollution events can mitigate the health risks associated with wildfires. One of the challenges associated with determining health risks associated with wildfire emissions is that the low spatial resolution of surface monitors means that surface measurements may not be representative of a population's exposure, due to steep concentration gradients. To obtain better estimates of ambient exposure levels for health studies, a chemical transport model (CTM) can be used to simulate the evolution of a wildfire plume as it travels over populated regions downwind. Improving the performance of a CTM would allow the development of a new forecasting framework that could better help decision makers estimate and potentially mitigate future health impacts. We use the Weather Research and Forecasting model with online chemistry (WRF-Chem) to simulate wildfire plume evolution. By varying the model resolution, meteorology reanalysis initial conditions, and biomass burning inventories, we are able to explore the sensitivity of model simulations to these various parameters. Satellite observations are used first to evaluate model skill, and then to constrain the model results. These data are then used to estimate population-level exposure, with the aim of better characterizing the effects that wildfire emissions have on human health.

  14. WRF-Chem Simulations of Aerosols and Anthropogenic Aerosol Radiative Forcing in East Asia

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Yi; Zhao, Chun; Liu, Xiaohong; Zhang, Meigen; Leung, Lai-Yung R.

    2014-08-01

    This study aims to provide a first comprehensive evaluation of WRF-Chem for modeling aerosols and anthropogenic aerosol radiative forcing (RF) over East Asia. Several numerical experiments were conducted from November 2007 to December 2008. Comparison between model results and observations shows that the model can generally reproduce the observed spatial distributions of aerosol concentration, aerosol optical depth (AOD) and single scattering albedo (SSA) from measurements at different sites, including the relatively higher aerosol concentration and AOD over East China and the relatively lower AOD over Southeast Asia, Korean, and Japan. The model also depicts the seasonal variation and transport of pollutions over East Asia. Particulate matter of 10 um or less in the aerodynamic diameter (PM10), black carbon (BC), sulfate (SO42-), nitrate (NO3-) and ammonium (NH4+) concentrations are higher in spring than other seasons in Japan due to the pollutant transport from polluted area of East Asia. AOD is high over Southwest and Central China in winter, spring and autumn and over North China in summer while is low over South China in summer due to monsoon precipitation. SSA is lowest in winter and highest in summer. The model also captures the dust events at the Zhangye site in the semi-arid region of China. Anthropogenic aerosol RF is estimated to range from -5 to -20 W m-2 over land and -20 to -40 W m-2 over ocean at the top of atmosphere (TOA), 5 to 30 W m-2 in the atmosphere (ATM) and -15 to -40 W m-2 at the bottom (BOT). The warming effect of anthropogenic aerosol in ATM results from BC aerosol while the negative aerosol RF at TOA is caused by scattering aerosols such as SO4 2-, NO3 - and NH4+. Positive BC RF at TOA compensates 40~50% of the TOA cooling associated with anthropogenic aerosol.

  15. Aerosol direct radiative forcing based on GEOS-Chem-APM and uncertainties

    Directory of Open Access Journals (Sweden)

    X. Ma

    2012-06-01

    Full Text Available Aerosol direct radiative forcing (DRF plays an important role in global climate change but has a large uncertainty. Here we investigate aerosol DRF with GEOS-Chem-APM, a recently developed global aerosol microphysical model that is designed to capture key particle properties (size, composition, coating of primary particles by volatile species, etc.. The model, with comprehensive chemistry, microphysics and up-to-date emission inventories, is driven by assimilated meteorology, which is presumably more realistic compared to the model-predicted meteorology. For this study, the model is extended by incorporating a radiation transfer model. Optical properties are calculated using Mie theory, where the core-shell configuration could be treated with the refractive indices from the recently updated values available in the literature. The surface albedo is taken from MODIS satellite retrievals for the simulation year, in which the data set for the 8-day mean at 0.05° (5600 m resolution for 7 wavebands is provided. We derive the total and anthropogenic aerosol DRF, mainly focus on the results of anthropogenic aerosols, and then compare with those values reported in previous studies. In addition, we examine the anthropogenic aerosol DRF's dependence on several key factors, including the particle size of black carbon (BC and primary organic carbon (POC, the density of BC and the mixing state. Our studies show that the anthropogenic aerosol DRF at top of atmosphere (TOA for all sky is −0.41 W m−2. However, the sensitivity experiments suggest that the magnitude could vary from −0.08 W m−2 to −0.61 W m−2, depending on assumptions regarding the mixing state, size and density of particles.

  16. Numerical air quality forecasting over eastern China: An operational application of WRF-Chem

    Science.gov (United States)

    Zhou, Guangqiang; Xu, Jianming; Xie, Ying; Chang, Luyu; Gao, Wei; Gu, Yixuan; Zhou, Ji

    2017-03-01

    The Regional Atmospheric Environmental Modeling System for eastern China (RAEMS) is an operational numerical system to forecast near surface atmospheric pollutants such as PM2.5 and O3 over the eastern China region. This system was based on the fully online coupled weather research and forecasting/chemistry (WRF-Chem) model. Anthropogenic emissions were based on the multi-resolution emission inventory for China (MEIC), and biogenic emissions were online calculated using model of emissions of gases and aerosols from nature (MEGAN2). Authorized by the China Meteorological Administration (CMA), this system started to provide operational forecast in 2013. With a large domain covering eastern China, the system produces daily 72-hr forecast. In this work, a comprehensive evaluation was carried out against measurements for two full years (2014-2015). Evaluation results show that the RAEMS is skillful in forecasting temporal variation and spatial distribution of major air pollutants over the eastern China region. The performance is consistent in different forecast length of 24 h, 48 h, and 72 h. About half of cities have correlation coefficients greater than 0.6 for PM2.5 and 0.7 for daily maximum 8-h averaged (DM8H) ozone. The forecasted PM2.5 is generally in good agreement with observed concentrations, with most cities having normalized mean biases (NMB) within ±25%. Forecasted ozone diurnal variation is very similar to that of observed, and makes small peak time error for DM8H ozone. It also shows good capability in capturing ozone pollution as indicated by high critical success indexes (CSI). The modeling system also exhibits acceptable performance for PM10, NO2, SO2, and CO. Meanwhile, degraded performance for PM2.5 is found under heavy polluted conditions, and there is a general over estimation in ozone concentrations.

  17. Fluor Chem Q凝胶成像分析系统在科研实验及教学中的应用%Application of FluorChem Q gels image acquisition and analysis system in scientific research and teaching

    Institute of Scientific and Technical Information of China (English)

    潘洪超; 唐丹阳

    2012-01-01

    凝胶成像分析在生物及医药研究中已成为越来越重要的研究手段,对先进的Fluor Chem Q凝胶成像分析系统应用进行了初步阐述,该仪器运用到教学实践当中,使科研工作者对凝胶成像仪有进一步的了解,同时使得学生初步了解该仪器,提高学生的实践运用能力,达到理论与实践相结合的目的。%Gel imaging analysis system in biological and medical research has become more and more important. This paper primarily elaborated the application of the advanced FluorChem Q gel imaging systems, which had been applied to practice in teaching. This inlroduction made scientific research workers further understanding thr FluorChem Q gel imaging systems, and made students preliminarily understand it's application. The students' practice skills were improved, and also achieve theory combined with practice in teaching.

  18. Modelling of Impulsional pH Variations Using ChemFET-Based Microdevices: Application to Hydrogen Peroxide Detection

    OpenAIRE

    Abdou Karim Diallo; Lyes Djeghlaf; Jerome Launay; Pierre Temple-Boyer

    2014-01-01

    This work presents the modelling of impulsional pH variations in microvolume related to water-based electrolysis and hydrogen peroxide electrochemical oxidation using an Electrochemical Field Effect Transistor (ElecFET) microdevice. This ElecFET device consists of a pH-Chemical FET (pH-ChemFET) with an integrated microelectrode around the dielectric gate area in order to trigger electrochemical reactions. Combining oxidation/reduction reactions on the microelectrode, water self-ionization and...

  19. Numerical simulation for regional ozone concentrations: A case study by weather research and forecasting/chemistry (WRF/Chem) model

    OpenAIRE

    Khandakar Md Habib Al Razi, Moritomi Hiroshi

    2013-01-01

    The objective of this research is to better understand and predict the atmospheric concentration distribution of ozone and its precursor (in particular, within the Planetary Boundary Layer (Within 110 km to 12 km) over Kasaki City and the Greater Tokyo Area using fully coupled online WRF/Chem (Weather Research and Forecasting/Chemistry) model. In this research, a serious and continuous high ozone episode in the Greater Tokyo Area (GTA) during the summer of 14–18 August 2010 was investigated u...

  20. 2005 Science and Technology for Chem-Bio Information Systems (S and T CBIS). Volume 1 - Tuesday

    Science.gov (United States)

    2005-10-28

    Chemicals (TICs) in SCIPUFF , Douglas S Burns, Veeradej Chynwat, Jeffrey J Piotrowski, Kia Tavares, and Floyd Wiseman, ENSCO, Inc. Chemical and...Dahlgren) • Beginning: SCIPUFF Adjoint Model for Release Source Location from Observational Data (Aerodyne) • Beginning: Data Assimilation for Chem...Bio Dispersion in the SCIPUFF /HPAC Computing Environment (UB/PSU) (6.1 project) Sensor Data Fusion – Illustration • Same slides I showed last year

  1. PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry.

    Science.gov (United States)

    Nakata, Maho; Shimazaki, Tomomi

    2017-06-26

    Large-scale molecular databases play an essential role in the investigation of various subjects such as the development of organic materials, in silico drug design, and data-driven studies with machine learning. We have developed a large-scale quantum chemistry database based on first-principles methods. Our database currently contains the ground-state electronic structures of 3 million molecules based on density functional theory (DFT) at the B3LYP/6-31G* level, and we successively calculated 10 low-lying excited states of over 2 million molecules via time-dependent DFT with the B3LYP functional and the 6-31+G* basis set. To select the molecules calculated in our project, we referred to the PubChem Project, which was used as the source of the molecular structures in short strings using the InChI and SMILES representations. Accordingly, we have named our quantum chemistry database project "PubChemQC" ( http://pubchemqc.riken.jp/ ) and placed it in the public domain. In this paper, we show the fundamental features of the PubChemQC database and discuss the techniques used to construct the data set for large-scale quantum chemistry calculations. We also present a machine learning approach to predict the electronic structure of molecules as an example to demonstrate the suitability of the large-scale quantum chemistry database.

  2. Inclusion of Ash and SO2 emissions from volcanic eruptions in WRF-CHEM: development and some applications

    Directory of Open Access Journals (Sweden)

    S. Peckham

    2012-09-01

    Full Text Available We describe a new functionality within the Weather Research and Forecasting model with coupled Chemistry (WRF-Chem that allows simulating emission, transport, dispersion, transformation and sedimentation of pollutants released during volcanic activities. Emissions from both an explosive eruption case and relatively calm degassing situation are considered using the most recent volcanic emission databases. A preprocessor tool provides emission fields and additional information needed to establish the initial three-dimensional cloud umbrella/vertical distribution within the transport model grid, as well as the timing and duration of an eruption. From this source condition, the transport, dispersion and sedimentation of the ash-cloud can be realistically simulated by WRF-Chem using its own dynamics, physical parameterization as well as data assimilation. Examples of model validation include a comparison of tephra fall deposits from the 1989 eruption of Mount Redoubt (Alaska, and the dispersion of ash from the 2010 Eyjafjallajökull eruption in Iceland. Both model applications show good coincidence between WRF-Chem and observations.

  3. Inclusion of ash and SO2 emissions from volcanic eruptions in WRF-Chem: development and some applications

    Directory of Open Access Journals (Sweden)

    M. Stuefer

    2013-04-01

    Full Text Available We describe a new functionality within the Weather Research and Forecasting (WRF model with coupled Chemistry (WRF-Chem that allows simulating emission, transport, dispersion, transformation and sedimentation of pollutants released during volcanic activities. Emissions from both an explosive eruption case and a relatively calm degassing situation are considered using the most recent volcanic emission databases. A preprocessor tool provides emission fields and additional information needed to establish the initial three-dimensional cloud umbrella/vertical distribution within the transport model grid, as well as the timing and duration of an eruption. From this source condition, the transport, dispersion and sedimentation of the ash cloud can be realistically simulated by WRF-Chem using its own dynamics and physical parameterization as well as data assimilation. Examples of model applications include a comparison of tephra fall deposits from the 1989 eruption of Mount Redoubt (Alaska and the dispersion of ash from the 2010 Eyjafjallajökull eruption in Iceland. Both model applications show good coincidence between WRF-Chem and observations.

  4. CHEM2D-OPP: A new linearized gas-phase ozone photochemistry parameterization for high-altitude NWP and climate models

    Directory of Open Access Journals (Sweden)

    J. P. McCormack

    2006-01-01

    Full Text Available The new CHEM2D-Ozone Photochemistry Parameterization (CHEM2D-OPP for high-altitude numerical weather prediction (NWP systems and climate models specifies the net ozone photochemical tendency and its sensitivity to changes in ozone mixing ratio, temperature and overhead ozone column based on calculations from the CHEM2D interactive middle atmospheric photochemical transport model. We evaluate CHEM2D-OPP performance using both short-term (6-day and long-term (1-year stratospheric ozone simulations with the prototype high-altitude NOGAPS-ALPHA forecast model. An inter-comparison of NOGAPS-ALPHA 6-day ozone hindcasts for 7 February 2005 with ozone photochemistry parameterizations currently used in operational NWP systems shows that CHEM2D-OPP yields the best overall agreement with both individual Aura Microwave Limb Sounder ozone profile measurements and independent hemispheric (10°–90° N ozone analysis fields. A 1-year free-running NOGAPS-ALPHA simulation using CHEM2D-OPP produces a realistic seasonal cycle in zonal mean ozone throughout the stratosphere. We find that the combination of a model cold temperature bias at high latitudes in winter and a warm bias in the CHEM2D-OPP temperature climatology can degrade the performance of the linearized ozone photochemistry parameterization over seasonal time scales despite the fact that the parameterized temperature dependence is weak in these regions.

  5. AL Amyloidosis

    Directory of Open Access Journals (Sweden)

    Desport Estelle

    2012-08-01

    Full Text Available Abstract Definition of the disease AL amyloidosis results from extra-cellular deposition of fibril-forming monoclonal immunoglobulin (Ig light chains (LC (most commonly of lambda isotype usually secreted by a small plasma cell clone. Most patients have evidence of isolated monoclonal gammopathy or smoldering myeloma, and the occurrence of AL amyloidosis in patients with symptomatic multiple myeloma or other B-cell lymphoproliferative disorders is unusual. The key event in the development of AL amyloidosis is the change in the secondary or tertiary structure of an abnormal monoclonal LC, which results in instable conformation. This conformational change is responsible for abnormal folding of the LC, rich in β leaves, which assemble into monomers that stack together to form amyloid fibrils. Epidemiology AL amyloidosis is the most common type of systemic amyloidois in developed countries with an estimated incidence of 9 cases/million inhabitant/year. The average age of diagnosed patients is 65 years and less than 10% of patients are under 50. Clinical description The clinical presentation is protean, because of the wide number of tissues or organs that may be affected. The most common presenting symptoms are asthenia and dyspnoea, which are poorly specific and may account for delayed diagnosis. Renal manifestations are the most frequent, affecting two thirds of patients at presentation. They are characterized by heavy proteinuria, with nephrotic syndrome and impaired renal function in half of the patients. Heart involvement, which is present at diagnosis in more than 50% of patients, leading to restrictive cardiopathy, is the most serious complication and engages prognosis. Diagnostic methods The diagnosis relies on pathological examination of an involved site showing Congo red-positive amyloid deposits, with typical apple-green birefringence under polarized light, that stain positive with an anti-LC antibody by immunohistochemistry and

  6. WRF-Chem simulations of aerosols and anthropogenic aerosol radiative forcing in East Asia

    Science.gov (United States)

    Gao, Yi; Zhao, Chun; Liu, Xiaohong; Zhang, Meigen; Leung, L. Ruby

    2014-08-01

    This study aims to provide a first comprehensive evaluation of WRF-Chem for modeling aerosols and anthropogenic aerosol radiative forcing (RF, including direct, semi-direct and indirect forcing) over East Asia. Several numerical experiments were conducted from November 2007 to December 2008. Comparison between model results and observations shows that the model can generally reproduce the observed spatial distributions of aerosol concentration, aerosol optical depth (AOD) and single scattering albedo (SSA) from measurements at many sites, including the relatively higher aerosol concentration and AOD over East China and the relatively lower AOD over Southeast Asia, Korea, and Japan. The model also depicts the seasonal variation and transport of pollutions over East Asia. Particulate matter of 10 μm or less in the aerodynamic diameter (PM10), black carbon (BC), sulfate (SO42-), nitrate (NO3-) and ammonium (NH4+) concentrations are higher in spring than other seasons in Japan, which indicates the possible influence of pollutant transport from polluted area of East Asia. The model underestimates SO42- and organic carbon (OC) concentrations over mainland China by about a factor of 2, while overestimates NO3- concentration in autumn along the Yangtze River. The model captures the dust events at the Zhangye site in the semi-arid region of China. AOD is high over Southwest and Central China in winter and spring and over North China in winter, spring and summer while is low over South China in summer due to monsoon precipitation. SSA is lowest in winter and highest in summer. Anthropogenic aerosol RF is estimated to range from -5 to -20 W m-2 over land and -20 to -40 W m-2 over adjacent oceans at the top of atmosphere (TOA), 5-30 W m-2 in the atmosphere (ATM) and -15 to -40 W m-2 at the bottom (BOT). The warming effect of anthropogenic aerosol in ATM results from BC aerosol while the negative aerosol RF at TOA is caused by scattering aerosols such as SO42-, NO3- and NH4

  7. Anti-allergic Hydroxy Fatty Acids from Typhonium blumei Explored through ChemGPS-NP

    Directory of Open Access Journals (Sweden)

    Michal Korinek

    2017-06-01

    Full Text Available Increasing prevalence of allergic diseases with an inadequate variety of treatment drives forward search for new alternative drugs. Fatty acids, abundant in nature, are regarded as important bioactive compounds and powerful nutrients playing an important role in lipid homeostasis and inflammation. Phytochemical study on Typhonium blumei Nicolson and Sivadasan (Araceae, a folk anti-cancer and anti-inflammatory medicine, yielded four oxygenated fatty acids, 12R-hydroxyoctadec-9Z,13E-dienoic acid methyl ester (1 and 10R-hydroxyoctadec-8E,12Z-dienoic acid methyl ester (2, 9R-hydroxy-10E-octadecenoic acid methyl ester (3, and 12R*-hydroxy-10E-octadecenoic acid methyl ester (4. Isolated compounds were identified by spectroscopic methods along with GC-MS analysis. Isolated fatty acids together with a series of saturated, unsaturated and oxygenated fatty acids were evaluated for their anti-inflammatory and anti-allergic activities in vitro. Unsaturated (including docosahexaenoic and eicosapentaenoic acids as well as hydroxylated unsaturated fatty acids exerted strong anti-inflammatory activity in superoxide anion generation (IC50 2.14–3.73 μM and elastase release (IC50 1.26–4.57 μM assays. On the other hand, in the anti-allergic assays, the unsaturated fatty acids were inactive, while hydroxylated fatty acids showed promising inhibitory activity in A23187- and antigen-induced degranulation assays (e.g., 9S-hydroxy-10E,12Z-octadecadienoic acid, IC50 92.4 and 49.7 μM, respectively. According to our results, the presence of a hydroxy group in the long chain did not influence the potent anti-inflammatory activity of free unsaturated acids. Nevertheless, hydroxylation of fatty acids (or their methyl esters seems to be a key factor for the anti-allergic activity observed in the current study. Moreover, ChemGPS-NP was explored to predict the structure-activity relationship of fatty acids. The anti-allergic fatty acids formed different cluster distant

  8. Anti-allergic Hydroxy Fatty Acids from Typhonium blumei Explored through ChemGPS-NP.

    Science.gov (United States)

    Korinek, Michal; Tsai, Yi-Hong; El-Shazly, Mohamed; Lai, Kuei-Hung; Backlund, Anders; Wu, Shou-Fang; Lai, Wan-Chun; Wu, Tung-Ying; Chen, Shu-Li; Wu, Yang-Chang; Cheng, Yuan-Bin; Hwang, Tsong-Long; Chen, Bing-Hung; Chang, Fang-Rong

    2017-01-01

    Increasing prevalence of allergic diseases with an inadequate variety of treatment drives forward search for new alternative drugs. Fatty acids, abundant in nature, are regarded as important bioactive compounds and powerful nutrients playing an important role in lipid homeostasis and inflammation. Phytochemical study on Typhonium blumei Nicolson and Sivadasan (Araceae), a folk anti-cancer and anti-inflammatory medicine, yielded four oxygenated fatty acids, 12R-hydroxyoctadec-9Z,13E-dienoic acid methyl ester (1) and 10R-hydroxyoctadec-8E,12Z-dienoic acid methyl ester (2), 9R-hydroxy-10E-octadecenoic acid methyl ester (3), and 12R(*)-hydroxy-10E-octadecenoic acid methyl ester (4). Isolated compounds were identified by spectroscopic methods along with GC-MS analysis. Isolated fatty acids together with a series of saturated, unsaturated and oxygenated fatty acids were evaluated for their anti-inflammatory and anti-allergic activities in vitro. Unsaturated (including docosahexaenoic and eicosapentaenoic acids) as well as hydroxylated unsaturated fatty acids exerted strong anti-inflammatory activity in superoxide anion generation (IC50 2.14-3.73 μM) and elastase release (IC50 1.26-4.57 μM) assays. On the other hand, in the anti-allergic assays, the unsaturated fatty acids were inactive, while hydroxylated fatty acids showed promising inhibitory activity in A23187- and antigen-induced degranulation assays (e.g., 9S-hydroxy-10E,12Z-octadecadienoic acid, IC50 92.4 and 49.7 μM, respectively). According to our results, the presence of a hydroxy group in the long chain did not influence the potent anti-inflammatory activity of free unsaturated acids. Nevertheless, hydroxylation of fatty acids (or their methyl esters) seems to be a key factor for the anti-allergic activity observed in the current study. Moreover, ChemGPS-NP was explored to predict the structure-activity relationship of fatty acids. The anti-allergic fatty acids formed different cluster distant from

  9. ChemR23 dampens lung inflammation and enhances anti-viral immunity in a mouse model of acute viral pneumonia.

    Directory of Open Access Journals (Sweden)

    Benjamin Bondue

    2011-11-01

    Full Text Available Viral diseases of the respiratory tract, which include influenza pandemic, children acute bronchiolitis, and viral pneumonia of the elderly, represent major health problems. Plasmacytoid dendritic cells play an important role in anti-viral immunity, and these cells were recently shown to express ChemR23, the receptor for the chemoattractant protein chemerin, which is expressed by epithelial cells in the lung. Our aim was to determine the role played by the chemerin/ChemR23 system in the physiopathology of viral pneumonia, using the pneumonia virus of mice (PVM as a model. Wild-type and ChemR23 knock-out mice were infected by PVM and followed for functional and inflammatory parameters. ChemR23(-/- mice displayed higher mortality/morbidity, alteration of lung function, delayed viral clearance and increased neutrophilic infiltration. We demonstrated in these mice a lower recruitment of plasmacytoid dendritic cells and a reduction in type I interferon production. The role of plasmacytoid dendritic cells was further addressed by performing depletion and adoptive transfer experiments as well as by the generation of chimeric mice, demonstrating two opposite effects of the chemerin/ChemR23 system. First, the ChemR23-dependent recruitment of plasmacytoid dendritic cells contributes to adaptive immune responses and viral clearance, but also enhances the inflammatory response. Second, increased morbidity/mortality in ChemR23(-/- mice is not due to defective plasmacytoid dendritic cells recruitment, but rather to the loss of an anti-inflammatory pathway involving ChemR23 expressed by non-leukocytic cells. The chemerin/ChemR23 system plays important roles in the physiopathology of viral pneumonia, and might therefore be considered as a therapeutic target for anti-viral and anti-inflammatory therapies.

  10. ChemR23 dampens lung inflammation and enhances anti-viral immunity in a mouse model of acute viral pneumonia.

    Science.gov (United States)

    Bondue, Benjamin; Vosters, Olivier; de Nadai, Patricia; Glineur, Stéphanie; De Henau, Olivier; Luangsay, Souphalone; Van Gool, Frédéric; Communi, David; De Vuyst, Paul; Desmecht, Daniel; Parmentier, Marc

    2011-11-01

    Viral diseases of the respiratory tract, which include influenza pandemic, children acute bronchiolitis, and viral pneumonia of the elderly, represent major health problems. Plasmacytoid dendritic cells play an important role in anti-viral immunity, and these cells were recently shown to express ChemR23, the receptor for the chemoattractant protein chemerin, which is expressed by epithelial cells in the lung. Our aim was to determine the role played by the chemerin/ChemR23 system in the physiopathology of viral pneumonia, using the pneumonia virus of mice (PVM) as a model. Wild-type and ChemR23 knock-out mice were infected by PVM and followed for functional and inflammatory parameters. ChemR23(-/-) mice displayed higher mortality/morbidity, alteration of lung function, delayed viral clearance and increased neutrophilic infiltration. We demonstrated in these mice a lower recruitment of plasmacytoid dendritic cells and a reduction in type I interferon production. The role of plasmacytoid dendritic cells was further addressed by performing depletion and adoptive transfer experiments as well as by the generation of chimeric mice, demonstrating two opposite effects of the chemerin/ChemR23 system. First, the ChemR23-dependent recruitment of plasmacytoid dendritic cells contributes to adaptive immune responses and viral clearance, but also enhances the inflammatory response. Second, increased morbidity/mortality in ChemR23(-/-) mice is not due to defective plasmacytoid dendritic cells recruitment, but rather to the loss of an anti-inflammatory pathway involving ChemR23 expressed by non-leukocytic cells. The chemerin/ChemR23 system plays important roles in the physiopathology of viral pneumonia, and might therefore be considered as a therapeutic target for anti-viral and anti-inflammatory therapies.

  11. Point of Care Tools im Vergleich des Universitätsklinikums Hamburg-Eppendorf (UKE: UpToDate, ClinicalResource@Ovid/Clin-eguide und Dynamed / Point of Care Tools in comparison at the University Medical Center Hamburg-Eppendorf: UpToDate, ClinicalResource@Ovid and Dynamed

    Directory of Open Access Journals (Sweden)

    Menn, Elke

    2006-09-01

    Full Text Available Point of Care Tools are used for clinical decision making – UpToDate is also used in continuing medical education. These databases compile only evidence-based knowledge which is updated regularly. Using Point of Care Tools promises to improve clinical outcomes. UpToDate has been used at the University Hospital Hamburg-Eppendorf for the last four years. In a recent trial the use of ClinicalResource@Ovid/Clin-eguide and Dynamed has been evaluated in comparison with UpToDate.

  12. Calibration of the Fluorine, Chlorine and Hydrogen Content of Apatites With the ChemCam LIBS Instrument

    Science.gov (United States)

    Meslin, P.-Y.; Cicutto, L.; Forni, O.; Drouet, C.; Rapin, W.; Nachon, M.; Cousin, A.; Blank, J. G.; McCubbin, F. M.; Gasnault, O.; Newsom, H.; Mangold, N.; Schroeder, S.; Sautter, V.; Maurice, S.; Wiens, R. C.

    2016-01-01

    Determining the composition of apatites is important to understand the behavior of volatiles during planetary differentiation. Apatite is an ubiquitous magmatic mineral in the SNC meteorites. It is a significant reservoir of halogens in these meteorites and has been used to estimate the halogen budget of Mars. Apatites have been identified in sandstones and pebbles at Gale crater by ChemCam, a Laser-Induced Breakdown Spectroscometer (LIBS) instrument onboard the Curiosity rover. Their presence was inferred from correlations between calcium, fluorine (using the CaF molecular band centered near 603 nm, whose detection limit is much lower that atomic or ionic lines and, in some cases, phosphorus (whose detection limit is much larger). An initial quantification of fluorine, based on fluorite (CaF2)/basalt mixtures and obtained at the LANL laboratory, indicated that the excess of F/Ca (compared to the stoichiometry of pure fluorapatites) found on Mars in some cases could be explained by the presence of fluorite. Chlorine was not detected in these targets, at least above a detection limit of 0.6 wt% estimated from. Fluorapatite was later also detected by X-ray diffraction (with CheMin) at a level of approx.1wt% in the Windjana drill sample (Kimberley area), and several points analyzed by ChemCam in this area also revealed a correlation between Ca and F. The in situ detection of F-rich, Cl-poor apatites contrasts with the Cl-rich, F-poor compositions of apatites found in basaltic shergottites and in gabbroic clasts from the martian meteorite NWA 7034, which were also found to be more Cl-rich than apatites from basalts on Earth, the Moon, or Vesta. The in situ observations could call into question one of the few possible explanations brought forward to explain the SNC results, namely that Mars may be highly depleted in fluorine. The purpose of the present study is to refine the calibration of the F, Cl, OH and P signals measured by the ChemCam LIBS instrument, initiated

  13. Accounting for non-linear chemistry of ship plumes in the GEOS-Chem global chemistry transport model

    Directory of Open Access Journals (Sweden)

    G. C. M. Vinken

    2011-11-01

    Full Text Available We present a computationally efficient approach to account for the non-linear chemistry occurring during the dispersion of ship exhaust plumes in a global 3-D model of atmospheric chemistry (GEOS-Chem. We use a plume-in-grid formulation where ship emissions age chemically for 5 h before being released in the global model grid. Besides reducing the original ship NOx emissions in GEOS-Chem, our approach also releases the secondary compounds ozone and HNO3, produced during the 5 h after the original emissions, into the model. We applied our improved method and also the widely used "instant dilution" approach to a 1-yr GEOS-Chem simulation of global tropospheric ozone-NOx-VOC-aerosol chemistry. We also ran simulations with the standard model (emitting 10 molecules O3 and 1 molecule HNO3 per ship NOx molecule, and a model without any ship emissions at all. The model without any ship emissions simulates up to 0.1 ppbv (or 50% lower NOx concentrations over the North Atlantic in July than our improved GEOS-Chem model. "Instant dilution" overestimates NOx concentrations by 0.1 ppbv (50% and ozone by 3–5 ppbv (10–25%, compared to our improved model over this region. These conclusions are supported by comparing simulated and observed NOx and ozone concentrations in the lower troposphere over the Pacific Ocean. The comparisons show that the improved GEOS-Chem model simulates NOx concentrations in between the instant dilution model and the model without ship emissions, which results in lower O3 concentrations than the instant dilution model. The relative differences in simulated NOx and ozone between our improved approach and instant dilution are smallest over strongly polluted seas (e.g. North Sea, suggesting that accounting for in-plume chemistry is most relevant for pristine marine areas.

  14. Modelling the urban air quality in Hamburg with the new city-scale chemistry transport model CityChem

    Science.gov (United States)

    Karl, Matthias; Ramacher, Martin; Aulinger, Armin; Matthias, Volker; Quante, Markus

    2017-04-01

    Air quality modelling plays an important role by providing guidelines for efficient air pollution abatement measures. Currently, most urban dispersion models treat air pollutants as passive tracer substances or use highly simplified chemistry when simulating air pollutant concentrations on the city-scale. The newly developed urban chemistry-transport model CityChem has the capability of modelling the photochemical transformation of multiple pollutants along with atmospheric diffusion to produce pollutant concentration fields for the entire city on a horizontal resolution of 100 m or even finer and a vertical resolution of 24 layers up to 4000 m height. CityChem is based on the Eulerian urban dispersion model EPISODE of the Norwegian Institute for Air Research (NILU). CityChem treats the complex photochemistry in cities using detailed EMEP chemistry on an Eulerian 3-D grid, while using simple photo-stationary equilibrium on a much higher resolution grid (receptor grid), i.e. close to industrial point sources and traffic sources. The CityChem model takes into account that long-range transport contributes to urban pollutant concentrations. This is done by using 3-D boundary concentrations for the city domain derived from chemistry-transport simulations with the regional air quality model CMAQ. For the study of the air quality in Hamburg, CityChem was set-up with a main grid of 30×30 grid cells of 1×1 km2 each and a receptor grid of 300×300 grid cells of 100×100 m2. The CityChem model was driven with meteorological data generated by the prognostic meteorology component of the Australian chemistry-transport model TAPM. Bottom-up inventories of emissions from traffic, industry, households were based on data of the municipality of Hamburg. Shipping emissions for the port of Hamburg were taken from the Clean North Sea Shipping project. Episodes with elevated ozone (O3) were of specific interest for this study, as these are associated with exceedances of the World

  15. Development of a Grid-Independent Geos-Chem Chemical Transport Model (v9-02) as an Atmospheric Chemistry Module for Earth System Models

    Science.gov (United States)

    Long, M. S.; Yantosca, R.; Nielsen, J. E; Keller, C. A.; Da Silva, A.; Sulprizio, M. P.; Pawson, S.; Jacob, D. J.

    2015-01-01

    The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been re-engineered to also serve as an atmospheric chemistry module for Earth system models (ESMs). This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of the GEOSChem scientific code, permitting the exact same GEOSChem code to be used as an ESM module or as a standalone CTM. In this manner, the continual stream of updates contributed by the CTM user community is automatically passed on to the ESM module, which remains state of science and referenced to the latest version of the standard GEOS-Chem CTM. A major step in this re-engineering was to make GEOS-Chem grid independent, i.e., capable of using any geophysical grid specified at run time. GEOS-Chem data sockets were also created for communication between modules and with external ESM code. The grid-independent, ESMF-compatible GEOS-Chem is now the standard version of the GEOS-Chem CTM. It has been implemented as an atmospheric chemistry module into the NASA GEOS- 5 ESM. The coupled GEOS-5-GEOS-Chem system was tested for scalability and performance with a tropospheric oxidant-aerosol simulation (120 coupled species, 66 transported tracers) using 48-240 cores and message-passing interface (MPI) distributed-memory parallelization. Numerical experiments demonstrate that the GEOS-Chem chemistry module scales efficiently for the number of cores tested, with no degradation as the number of cores increases. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemistry module means that the relative cost goes down with increasing number of cores in a massively parallel environment.

  16. A global comparison of GEOS-Chem predicted and remotely-sensed mineral dust aerosol optical depth

    Directory of Open Access Journals (Sweden)

    Matthew S Johnson

    2012-07-01

    Full Text Available Dust aerosol optical depth (AOD and vertical distribution of aerosol extinction predicted by a global chemical transport model (GEOS-Chem are compared to space-borne data from the Moderate-resolution Imaging Spectroradiometer (MODIS, Multi-Angle Imaging SpectroRadiometer (MISR, and Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation (CALIPSO for March 2009 to February 2010. Model-predicted and remotely-sensed AOD/aerosol extinction profiles are compared over six regions where aerosol abundances are dominated by mineral dust. Calculations indicate that over the regions examined in this study (with the exception of Middle Eastern dust sources GEOS-Chem predicts higher AOD values compared to MODIS and MISR. The positive bias is particularly pronounced over the Saharan dust source regions, where model-predicted AOD values are a factor of 2 to 3 higher. The comparison with CALIPSO-derived dust aerosol extinction profiles revealed that the model overestimations of dust abundances over the study regions primarily occur below ~4 km, suggesting excessive emissions of mineral dust and/or uncertainties in dust optical properties. The implementation of a new dust size distribution scheme into GEOS-Chem reduced the yearly-mean positive bias in model-predicted AOD values over the study regions. The results were most noticeable over the Saharan dust source regions where the differences between model-predicted and MODIS/MISR retrieved AOD values were reduced from 0.22 and 0.17 to 0.02 and -0.04, respectively. Our results suggest that positive/negative biases between satellite and model-predicted aerosol extinction values at different altitudes can sometimes even out, giving a false impression for the agreement between remotely-sensed and model-predicted column-integrated AOD data.

  17. Nonlinear mapping technique for data visualization and clustering assessment of LIBS data: application to ChemCam data

    Science.gov (United States)

    Lasue, Jeremie; Wiens, Roger; Stepinski, Tom; Forni, Olivier; Clegg, Samuel; Maurice, Sylvestre; Chemcam Team

    2011-02-01

    ChemCam is a remote laser-induced breakdown spectroscopy (LIBS) instrument that will arrive on Mars in 2012, on-board the Mars Science Laboratory Rover. The LIBS technique is crucial to accurately identify samples and quantify elemental abundances at various distances from the rover. In this study, we compare different linear and nonlinear multivariate techniques to visualize and discriminate clusters in two dimensions (2D) from the data obtained with ChemCam. We have used principal components analysis (PCA) and independent components analysis (ICA) for the linear tools and compared them with the nonlinear Sammon's map projection technique. We demonstrate that the Sammon's map gives the best 2D representation of the data set, with optimization values from 2.8% to 4.3% (0% is a perfect representation), together with an entropy value of 0.81 for the purity of the clustering analysis. The linear 2D projections result in three (ICA) and five times (PCA) more stress, and their clustering purity is more than twice higher with entropy values about 1.8. We show that the Sammon's map algorithm is faster and gives a slightly better representation of the data set if the initial conditions are taken from the ICA projection rather than the PCA projection. We conclude that the nonlinear Sammon's map projection is the best technique for combining data visualization and clustering assessment of the ChemCam LIBS data in 2D. PCA and ICA projections on more dimensions would improve on these numbers at the cost of the intuitive interpretation of the 2D projection by a human operator.

  18. Twelve-month, 12 km resolution North American WRF-Chem v3.4 air quality simulation: performance evaluation

    Directory of Open Access Journals (Sweden)

    C. W. Tessum

    2015-04-01

    Full Text Available We present results from and evaluate the performance of a 12-month, 12 km horizontal resolution year 2005 air pollution simulation for the contiguous United States using the WRF-Chem (Weather Research and Forecasting with Chemistry meteorology and chemical transport model (CTM. We employ the 2005 US National Emissions Inventory, the Regional Atmospheric Chemistry Mechanism (RACM, and the Modal Aerosol Dynamics Model for Europe (MADE with a volatility basis set (VBS secondary aerosol module. Overall, model performance is comparable to contemporary modeling efforts used for regulatory and health-effects analysis, with an annual average daytime ozone (O3 mean fractional bias (MFB of 12% and an annual average fine particulate matter (PM2.5 MFB of −1%. WRF-Chem, as configured here, tends to overpredict total PM2.5 at some high concentration locations and generally overpredicts average 24 h O3 concentrations. Performance is better at predicting daytime-average and daily peak O3 concentrations, which are more relevant for regulatory and health effects analyses relative to annual average values. Predictive performance for PM2.5 subspecies is mixed: the model overpredicts particulate sulfate (MFB = 36%, underpredicts particulate nitrate (MFB = −110% and organic carbon (MFB = −29%, and relatively accurately predicts particulate ammonium (MFB = 3% and elemental carbon (MFB = 3%, so that the accuracy in total PM2.5 predictions is to some extent a function of offsetting over- and underpredictions of PM2.5 subspecies. Model predictive performance for PM2.5 and its subspecies is in general worse in winter and in the western US than in other seasons and regions, suggesting spatial and temporal opportunities for future WRF-Chem model development and evaluation.

  19. Application of WRF/Chem-MADRID for real-time air quality forecasting over the Southeastern United States

    Science.gov (United States)

    Chuang, Ming-Tung; Zhang, Yang; Kang, Daiwen

    2011-11-01

    A Real-Time Air Quality Forecast (RT-AQF) system that is based on a three-dimensional air quality model provides a powerful tool to forecast air quality and advise the public with proper preventive actions. In this work, a new RT-AQF system is developed based on the online-coupled Weather Research and Forecasting model with Chemistry (WRF/Chem) with the Model of Aerosol Dynamics, Reaction, Ionization, and Dissolution (MADRID) (referred to as WRF/Chem-MADRID) and deployed in the southeastern U.S. during May-September, 2009. Max 1-h and 8-h average ozone (O 3) and 24-h average fine particulate matter (PM 2.5) are evaluated against surface observations from the AIRNow database in terms of spatial distribution, temporal variation, and domain-wide and region-specific discrete and categorical performance statistics. WRF/Chem-MADRID demonstrates good forecasting skill that is consistent with current RT-AQF models. The overpredictions of O 3 and underprediction of PM 2.5 are likely due to uncertainties in emissions such as those of biogenic volatile organic compounds (BVOCs) and ammonia, inaccuracies in simulated meteorological variables such as 2-m temperature, 10-m wind speed, and precipitation, and uncertainties in the boundary conditions. Sensitivity simulations show that the use of the online BVOC emissions can improve PM 2.5 forecast in areas with high BVOC emissions and adjusting lateral boundaries can improve domain-wide O 3 and PM 2.5 predictions. Several limitations and uncertainties are identified to further improve the model's forecasting skill.

  20. Chem-Prep PZT 95/5 for neutron generator applications : development of laboratory-scale powder processing operations.

    Energy Technology Data Exchange (ETDEWEB)

    Montoya, Ted V.; Moore, Roger Howard; Spindle, Thomas Lewis Jr.

    2003-12-01

    Chemical synthesis methods are being developed as a future source of PZT 95/5 powder for neutron generator voltage bar applications. Laboratory-scale powder processes were established to produce PZT billets from these powders. The interactions between calcining temperature, sintering temperature, and pore former content were studied to identify the conditions necessary to produce PZT billets of the desired density and grain size. Several binder systems and pressing aids were evaluated for producing uniform sintered billets with low open porosity. The development of these processes supported the powder synthesis efforts and enabled comparisons between different chem-prep routes.

  1. Comment on “On the quantum theory of molecules” [J. Chem. Phys. 137, 22A544 (2012)

    Energy Technology Data Exchange (ETDEWEB)

    Sutcliffe, Brian T., E-mail: bsutclif@ulb.ac.be [Service de Chimie quantique et Photophysique, Université Libre de Bruxelles, B-1050 Bruxelles (Belgium); Woolley, R. Guy [School of Science and Technology, Nottingham Trent University, Nottingham NG11 8NS (United Kingdom)

    2014-01-21

    In our previous paper [B. T. Sutcliffe and R. G. Woolley, J. Chem. Phys. 137, 22A544 (2012)] we argued that the Born-Oppenheimer approximation could not be based on an exact transformation of the molecular Schrödinger equation. In this Comment we suggest that the fundamental reason for the approximate nature of the Born-Oppenheimer model is the lack of a complete set of functions for the electronic space, and the need to describe the continuous spectrum using spectral projection.

  2. The ChemScreen project to design a pragmatic alternative approach to predict reproductive toxicity of chemicals

    DEFF Research Database (Denmark)

    van der Burg, Bart; Wedebye, Eva Bay; Dietrich, Daniel R.

    2015-01-01

    There is a great need for rapid testing strategies for reproductive toxicity testing, avoiding animal use. The EU Framework program 7 project ChemScreen aimed to fill this gap in a pragmatic manner preferably using validated existing tools and place them in an innovative alternative testing...... in vitro and in vivo exposure levels greatly improved predictivity of the in vitro tests. As a further step, we have generated examples how to predict reproductive toxicity of chemicals using available data. We have executed formal validations of panel constituents and also used more innovative manners...

  3. Assessment of particulate accumulation climatology under inversions in Glacier Bay for the 2008 tourist season using WRF/Chem data

    Science.gov (United States)

    Pirhalla, Michael A.

    Each summer, roughly one million tourists come to Southeast Alaska aboard cruise ships to see the pristine landscape and wildlife. Tourism is an integral component in the economy for most of the towns and villages on the Alaska Panhandle. With ship emissions only modestly regulated, there have been some concerns regarding the potential environmental impacts that cruise ships have on air quality, wildlife, and visitor experience. Cruise ships travel to remote regions, and are frequently the only anthropogenic emissions source in federally protected parks, such as Glacier Bay National Park and Preserve. In the absence of winds and synoptic scale storm systems common in the Gulf of Alaska, temperature inversions frequently develop inside Glacier Bay due to radiative cooling influenced by the complex topography inside the park. Inversions act as a lid, and may trap pollutants from cruise-ship emissions depending on the meteorological conditions present. Since meteorological observations are sparse and frequently skewed to easily accessible locations, data from the Weather Research and Forecasting Model, coupled with a chemistry package (WRF/Chem), were used to examine the physical and chemical processes that are impossible to determine through direct observations. Model simulation data for 124 days during the 2008 tourist season (May 15 to September 15), including a cruise-ship emission inventory for all 225 cruise ship entries in Glacier Bay, was analyzed. Evaluation of WRF/Chem through meteorological observations reveals that the model accurately captures the synoptic conditions for most of the summer, despite problems with complex topography. WRF/Chem simulated quasi-multi-day inversion events, with strengths as high as 6.7 K (100 m)-1. Inversions were present in all grid-cell locations in Glacier Bay, with inversions occurring on average of 42% of the days during the tourist season. WRF/Chem was able to model PM 10 (particulate matter with diameter less than 10

  4. Evaluation of the Importance of Wet Scavenging for the may 29, 2012 DC3 Severe Storm Case Using Results from Wrf-Chem Simulations

    Science.gov (United States)

    Bela, M. M.; Barth, M. C.; Toon, O.; Fried, A.; Morrison, H.; Pickering, K. E.; Cummings, K.; Li, Y.; Allen, D. J.; Manning, K.

    2013-12-01

    Deep convective thunderstorms affect the vertical distribution of chemical species through vertical transport, lightning-production of NOx, wet scavenging of soluble species as well as aqueous and ice chemistry. This work focuses on the May 29 Oklahoma thunderstorm from the DC3 (Deep Convective Clouds and Chemistry) field campaign. WRF-Chem simulations at cloud parameterizing scales (dx=15km) and cloud resolving scales (dx=3 and 1km) are conducted to investigate wet scavenging of soluble trace gases. Two different wet scavenging schemes are coupled to the Morrison microphysics scheme and MOZART chemistry. The first, based on Neu and Prather (ACP, 2012), tracks dissolved species in cloud droplets and precipitation and releases species to the gas phase from evaporating precipitation. However, it does not distinguish between precipitating liquid and ice, and species are completely retained upon hydrometeor freezing. The second, described in Barth et al. (JGR, 2001), tracks solute in individual liquid and frozen hydrometeors, and a new capability to specify the fraction of each species that is retained in ice upon hydrometeor freezing is added. The simulated meteorology, evaluated with the NEXRAD radar reflectivity, is shown to represent the structure and evolution of the storm, although the simulated storm triggers about an hour early, has a larger area of high reflectivity and extends further north than observed in NEXRAD. Vertical distributions of trace gases with varying solubilities within the storm and immediately surrounding the storm are compared with observations from the GV and DC-8 aircraft in storm inflow and outflow regions. Using the Neu and Prather scheme or using the Barth scheme with zero or complete ice retention, observed mean vertical profiles of some soluble species in outflow are better represented in the model with scavenging, while others are overly scavenged. Finally, sensitivity studies are conducted to determine ice retention factors for each

  5. ChemCam Analysis of Soil Diversity along Bradbury-Glenelg Traverse

    Science.gov (United States)

    Meslin, Pierre-Yves; Cousin, Agnès; Berger, Gilles; Forni, Olivier; Gasnault, Olivier; Lasue, Jérémie; Mangold, Nicolas; Schröder, Susanne; Maurice, Sylvestre; Wiens, Roger; Vaniman, Dave; Anderson, Ryan; Blaney, Diana; Newsom, Horton; Ollila, Ann; Clegg, Sam; Ehlmann, Bethany; Fabre, Cécile; Lanza, Nina; MSL Science Team

    2013-04-01

    The ChemCam (CCAM) instrument onboard the NASA Mars Science Laboratory rover, which combines a Laser-Induced Breakdown (LIBS) Spectrometer and a Remote Micro-Imager (RMI), provides the first insight on martian soil and dust chemical variability at the submillimeter scale. It is capable of isolating various soil components that bulk measurements would average out, and it can provide a depth profile of chemical composition to depths of a few mms in soils. It is also sensitive to the presence of hydrogen. CCAM is used for remote sensing at typical distances of 2 to 7 m. It has been used intensively since its first active use on Sol 13. A large fraction of the data has been obtained on soil targets (126 LIBS points during the 100 first sols of the mission), which are defined here as a loose, unconsolidated material, with grain sizes typically < 3 mm. Both Partial Least Square (PLS), Independent and Principal Component Analysis (PCA, ICA) and clustering analysis have been used to analyze the chemical diversity of these targets. They reveal a compositional trend between at least two major end-members: a mafic component (Type 1), similar to the composition of the average martian soil and to the composition of the dust measured by CCAM on rock surfaces, and an alkaline-, aluminum- and silica-rich component (Type 2), more representative of some local rocks found in the vicinity of the landing site. Some variability in Ca and SiO2 contents is also observed within the Rocknest ripple, an aeolian bedform extensively analyzed by CCAM and other MSL instruments, suggesting the presence of a high-Ca phase likely associated with either S, P, Cl or F, as also observed in neighboring rock targets. These soil targets, however, clearly differ from the rocks found in the Rocknest area, having more Mg and less Fe+Ti than the latter. A qualitative analysis of CCAM data also suggests that Type 1 corresponds mostly to soils that are fine-grained at the LIBS scale, while Type 2 corresponds

  6. Implementation and evaluation of online gas-phase chemistry within a regional climate model (RegCM-CHEM4

    Directory of Open Access Journals (Sweden)

    A. K. Shalaby

    2012-01-01

    Full Text Available The RegCM-CHEM4 is a new online climate-chemistry model based on the International Centre for Theoretical Physics (ICTP regional climate model (RegCM4. Tropospheric gas-phase chemistry is integrated into the climate model using the condensed version of the Carbon Bond Mechanism (CBM-Z; Zaveri and Peters, 1999 with a fast solver based on radical balances. We evaluate the model over Continental Europe for two different time scales: (1 an event-based analysis of the ozone episode associated with the heat wave of August 2003 and (2 a climatological analysis of a six-year simulation (2000–2005. For the episode analysis, model simulations show good agreement with European Monitoring and Evaluation Program (EMEP observations of hourly ozone over different regions in Europe and capture ozone concentrations during and after the August 2003 heat wave event. For long-term climate simulations, the model captures the seasonal cycle of ozone concentrations with some over prediction of ozone concentrations in non-heat wave summers. Overall, the ozone and ozone precursor evaluation shows the feasibility of using RegCM-CHEM4 for decadal-length simulations of chemistry-climate interactions.

  7. GeoSys.Chem: Estimate of reservoir fluid characteristics as first step in geochemical modeling of geothermal systems

    Science.gov (United States)

    Verma, Mahendra P.

    2012-12-01

    A computer code GeoSys.Chem for the calculation of deep geothermal reservoir fluid characteristics from the measured physical-chemical parameters of separated water and condensed vapor samples obtained from drilled wells is presented. It was written as a dynamic link library (DLL) in Visual Basic in Visual Studio 2010 (VB.NET). Using this library a demonstration program GeoChem was developed in VB.NET, which accepts the input data file in the XML format. A stepwise calculation of deep reservoir fluid characteristics of 11 production wells of Los Azufres geothermal system is performed. The calculated concentration of CO2 (e.g.=1270 mmole/kg in the well AZ-09) in the vapor, discharged into the atmosphere at the weir box, from the water sample indicates some problem in the analysis of carbonic species concentrations. In the absence of good quality analysis of carbonic species it is suggested to consider the CO2 in the vapor sample at the separator and the total dissolved carbonic species concentration in the water sample (i.e., without considering the liberation of CO2 in the atmospheric vapor at the weir box) for the geothermal reservoir fluid composition calculations. Similarly, it presents various diagrams developed in Excel for the thermodynamic evolution of Los Azufres geothermal reservoir.

  8. The potassic sedimentary rocks in Gale Crater, Mars, as seen by ChemCam on board Curiosity

    Science.gov (United States)

    Le Deit, L.; Mangold, N.; Forni, O.; Cousin, A.; Lasue, J.; Schröder, S.; Wiens, R. C.; Sumner, D.; Fabre, C.; Stack, K. M.; Anderson, R. B.; Blaney, D.; Clegg, S.; Dromart, G.; Fisk, M.; Gasnault, O.; Grotzinger, J. P.; Gupta, S.; Lanza, N.; Le Mouélic, S.; Maurice, S.; McLennan, S. M.; Meslin, P.-Y.; Nachon, M.; Newsom, H.; Payré, V.; Rapin, W.; Rice, M.; Sautter, V.; Treiman, A. H.

    2016-05-01

    The Mars Science Laboratory rover Curiosity encountered potassium-rich clastic sedimentary rocks at two sites in Gale Crater, the waypoints Cooperstown and Kimberley. These rocks include several distinct meters thick sedimentary outcrops ranging from fine sandstone to conglomerate, interpreted to record an ancient fluvial or fluvio-deltaic depositional system. From ChemCam Laser-Induced Breakdown Spectroscopy (LIBS) chemical analyses, this suite of sedimentary rocks has an overall mean K2O abundance that is more than 5 times higher than that of the average Martian crust. The combined analysis of ChemCam data with stratigraphic and geographic locations reveals that the mean K2O abundance increases upward through the stratigraphic section. Chemical analyses across each unit can be represented as mixtures of several distinct chemical components, i.e., mineral phases, including K-bearing minerals, mafic silicates, Fe-oxides, and Fe-hydroxide/oxyhydroxides. Possible K-bearing minerals include alkali feldspar (including anorthoclase and sanidine) and K-bearing phyllosilicate such as illite. Mixtures of different source rocks, including a potassium-rich rock located on the rim and walls of Gale Crater, are the likely origin of observed chemical variations within each unit. Physical sorting may have also played a role in the enrichment in K in the Kimberley formation. The occurrence of these potassic sedimentary rocks provides additional evidence for the chemical diversity of the crust exposed at Gale Crater.

  9. Chem2Bio2RDF: a semantic framework for linking and data mining chemogenomic and systems chemical biology data

    Directory of Open Access Journals (Sweden)

    Wang Huijun

    2010-05-01

    Full Text Available Abstract Background Recently there has been an explosion of new data sources about genes, proteins, genetic variations, chemical compounds, diseases and drugs. Integration of these data sources and the identification of patterns that go across them is of critical interest. Initiatives such as Bio2RDF and LODD have tackled the problem of linking biological data and drug data respectively using RDF. Thus far, the inclusion of chemogenomic and systems chemical biology information that crosses the domains of chemistry and biology has been very limited Results We have created a single repository called Chem2Bio2RDF by aggregating data from multiple chemogenomics repositories that is cross-linked into Bio2RDF and LODD. We have also created a linked-path generation tool to facilitate SPARQL query generation, and have created extended SPARQL functions to address specific chemical/biological search needs. We demonstrate the utility of Chem2Bio2RDF in investigating polypharmacology, identification of potential multiple pathway inhibitors, and the association of pathways with adverse drug reactions. Conclusions We have created a new semantic systems chemical biology resource, and have demonstrated its potential usefulness in specific examples of polypharmacology, multiple pathway inhibition and adverse drug reaction - pathway mapping. We have also demonstrated the usefulness of extending SPARQL with cheminformatics and bioinformatics functionality.

  10. Theoretical modeling and analysis of the emission spectra of a ChemCam standard: Basalt BIR-1A

    Energy Technology Data Exchange (ETDEWEB)

    Colgan, J. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Judge, E.J. [Chemical Diagnostics and Engineering, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Johns, H.M.; Kilcrease, D.P. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Barefield, J.E. [Chemical Diagnostics and Engineering, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); McInroy, R. [Physical Chemistry and Applied Spectroscopy, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Hakel, P. [Computational Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Wiens, R.C. [Space and Remote Sensing Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Clegg, S.M. [Physical Chemistry and Applied Spectroscopy, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2015-08-01

    We report on efforts to perform theoretical modeling of the emission spectrum measured from a basalt sample. We compare our calculations with measurements that were made to provide standards for the ChemCam instrument on the Mars Science Laboratory. We find that to obtain good agreement between modeling and the measurement, it is necessary to determine atomic and ionic level populations via a multi-element approach in which the free electron density that is created influences all the species within the plasma. Calculations that consider each element separately are found to be in poorer agreement with the measured spectrum, indicating that the ‘matrix effect’ term often used to describe the influence of other species on the emission spectrum from a given element is due to the influence of the global electron density of the plasma. We explore the emission features in both the visible and near-infrared wavelength ranges, and also examine radiation transport effects for some of the most intense features found in the basalt spectrum. Finally, we also provide comparisons of the ChemCam measurement with new high-resolution spectral measurements. - Highlights: • LIBS basalt spectrum • Ab-initio theoretical modeling • Discussion of matrix effects • Discussion of radiation transport effects • High-resolution measurements of Basalt.

  11. Investigating marine stratocumulus with a fully coupled cloud-aerosol scheme in a WRF/Chem Large Eddy Simulation

    Science.gov (United States)

    Kazil, J.; Wang, H.; Feingold, G.

    2009-12-01

    Drizzle in stratocumulus clouds is triggered by low concentrations of cloud condensation nuclei (CCN), and concurrently acts as a sink of CCN. The progression of this cloud-aerosol feedback may result in a transition in marine boundary layer dynamics and cloud structure; Closed cell circulation, characterized by a solid stratocumulus layer, may transition into an open cellular mode featuring low cloud fraction. Aerosol sources may balance the loss of CCN from drizzle, and delay or prevent the emergence of open cell circulation. Such sources include particle emissions from the sea surface, entrainment of aerosol from the free troposphere into the cloud deck, advection from land sources, and aerosol nucleation. In order to investigate the role of aerosol sources and processes in the transition between these two states, we have coupled in detail aerosol processes, cloud microphysics, and gas and aqueous chemistry in the WRF/Chem model. We operate WRF/Chem in Large Eddy Simulation mode. Aerosol nucleation is described with a sulfuric acid/water scheme based on laboratory measurements of the nucleation process. Here we present first results on the role of aerosol nucleation for cloud properties and drizzle formation in pristine conditions of the South-East Pacific region, and in polluted conditions.

  12. Implementation and evaluation of online gas-phase chemistry within a regional climate model (RegCM-CHEM4)

    Energy Technology Data Exchange (ETDEWEB)

    Shalaby, A. K.; Zakey, A. S.; Tawfik, A. B.; Solmon, F.; Giorgi, Filippo; Stordal, F.; Sillman, S.; Zaveri, Rahul A.; Steiner, A. L.

    2012-05-22

    The RegCM-CHEM4 is a new online climate-chemistry model based on the International Centre for Theoretical Physics (ICTP) regional climate model (RegCM4). Tropospheric gas-phase chemistry is integrated into the climate model using the condensed version of the Carbon Bond Mechanism (CBM-Z; Zaveri and Peters, 1999) with a fast solver based on radical balances. We evaluate the model over Continental Europe for two different time scales: (1) an event-based analysis of the ozone episode associated with the heat wave of August 2003 and (2) a climatological analysis of a sixyear simulation (2000-2005). For the episode analysis, model simulations show good agreement with European Monitoring and Evaluation Program (EMEP) observations of hourly ozone over different regions in Europe and capture ozone concentrations during and after the August 2003 heat wave event. For long-term climate simulations, the model captures the seasonal cycle of ozone concentrations with some over prediction of ozone concentrations in non-heat wave summers. Overall, the ozone and ozone precursor evaluation shows the feasibility of using RegCM-CHEM4 for decadal-length simulations of chemistry-climate interactions.

  13. Incorporation of new particle formation and early growth treatments into WRF/Chem: Model improvement, evaluation, and impacts of anthropogenic aerosols over East Asia

    Science.gov (United States)

    Cai, Changjie; Zhang, Xin; Wang, Kai; Zhang, Yang; Wang, Litao; Zhang, Qiang; Duan, Fengkui; He, Kebin; Yu, Shao-Cai

    2016-01-01

    New particle formation (NPF) provides an important source of aerosol particles and cloud condensation nuclei, which may result in enhanced cloud droplet number concentration (CDNC) and cloud shortwave albedo. In this work, several nucleation parameterizations and one particle early growth parameterization are implemented into the online-coupled Weather Research and Forecasting model coupled with chemistry (WRF/Chem) to improve the model's capability in simulating NPF and early growth of ultrafine particles over East Asia. The default 8-bin over the size range of 39 nm-10 μm used in the Model for Simulating Aerosol Interactions and Chemistry aerosol module is expanded to the 12-bin over 1 nm-10 μm to explicitly track the formation and evolution of new particles. Although model biases remain in simulating H2SO4, condensation sink, growth rate, and formation rate, the evaluation of July 2008 simulation identifies a combination of three nucleation parameterizations (i.e., COMB) that can best represent the atmospheric nucleation processes in terms of both surface nucleation events and the resulting vertical distribution of ultrafine particle concentrations. COMB consists of a power law of Wang et al. (2011) based on activation theory for urban areas in planetary boundary layer (PBL), a power law of Boy et al. (2008) based on activation theory for non-urban areas in PBL, and the ion-mediated nucleation parameterization of YU10 for above PBL. The application and evaluation of the improved model with 12-bin and the COMB nucleation parameterization in East Asia during January, April, July, and October in 2001 show that the model has an overall reasonably good skill in reproducing most observed meteorological variables and surface and column chemical concentrations. Relatively large biases in simulated precipitation and wind speeds are due to inaccurate surface roughness and limitations in model treatments of cloud formation and aerosol-cloud-precipitation interactions

  14. ChemSkill Builder 2000, Version 6.1 [CD-ROM] (by James D. Spain and Harold J. Peters)

    Science.gov (United States)

    Keeney-Kennicutt, Reviewed By Wendy L.

    2000-07-01

    One of the major challenges for faculty teaching general chemistry is how to encourage students to practice solving problems. We know that for students to develop chemical intuition and problem-solving skills, they must "get their hands dirty" as they decipher and unravel problems inherent to our discipline. One tool that I've used since its release in 1996 is the ChemSkill Builder, an electronic homework package. The latest version, ChemSkill Builder (CSB) 2000, version 6.1, is an excellent, effective integration of teaching and testing most quantitative and conceptual learning objectives in an interactive way. It is inexpensive and easy to use for both students and faculty. The CSB 2000 package of personalized problem sets, specifically designed to complement most general chemistry courses, is a program on CD-ROM for PC Windows users (3.1, 95, or 98), with more than 1500 questions and a 3 1/2-in. record-management disk. There is a separate grade-management disk for the instructor. It has 24 gradable chapters, each with 5 or 6 sections, plus two new chapters that are not graded: Polymer Chemistry and an Appendix of Chemical Skills. Each section begins with a short review of the topic and many have interactive explanations. If students miss an answer, they are given a second chance for 70% credit. If they still miss, the worked-out solution is presented in detail. Students can work each section as many times as they wish to improve their scores. Periodically, the students download their data directly into a PC set up by the instructor. The data can be easily converted into an ASCII file and merged with a spreadsheet. The use of CD-ROM solves the sporadic problems associated with previous versions on 3 1/2-in. disks: software glitches, failed disks, and system incompatibilities. The quality and number of graphics and interactive exercises are much improved in this latest version. I particularly enjoyed the interactive explanations of significant figures and

  15. DayCent-Chem Simulations of Ecological and Biogeochemical Processes of Eight Mountain Ecosystems in the United States

    Science.gov (United States)

    Hartman, Melannie D.; Baron, Jill S.; Clow, David W.; Creed, Irena F.; Driscoll, Charles T.; Ewing, Holly A.; Haines, Bruce D.; Knoepp, Jennifer; Lajtha, Kate; Ojima, Dennis S.; Parton, William J.; Renfro, Jim; Robinson, R. Bruce; Van Miegroet, Helga; Weathers, Kathleen C.; Williams, Mark W.

    2009-01-01

    Atmospheric deposition of nitrogen (N) and sulfur (S) cause complex responses in ecosystems, from fertilization to forest ecosystem decline, freshwater eutrophication to acidification, loss of soil base cations, and alterations of disturbance regimes. DayCent-Chem, an ecosystem simulation model that combines ecosystem nutrient cycling and plant dynamics with aqueous geochemical equilibrium calculations, was developed to address ecosystem responses to combined atmospheric N and S deposition. It is unique among geochemically-based models in its dynamic biological cycling of N and its daily timestep for investigating ecosystem and surface water chemical response to episodic events. The model was applied to eight mountainous watersheds in the United States. The sites represent a gradient of N deposition across locales, from relatively pristine to N-saturated, and a variety of ecosystem types and climates. Overall, the model performed best in predicting stream chemistry for snowmelt-dominated sites. It was more difficult to predict daily stream chemistry for watersheds with deep soils, high amounts of atmospheric deposition, and a large degree of spatial heterogeneity. DayCent-Chem did well in representing plant and soil carbon and nitrogen pools and fluxes. Modeled stream nitrate (NO3-) and ammonium (NH4+) concentrations compared well with measurements at all sites, with few exceptions. Simulated daily stream sulfate (SO42-) concentrations compared well to measured values for sites where SO42- deposition has been low and where SO42- adsorption/desorption reactions did not seem to be important. The concentrations of base cations and silica in streams are highly dependent on the geochemistry and weathering rates of minerals in each catchment, yet these were rarely, if ever, known. Thus, DayCent-Chem could not accurately predict weathering products for some catchments. Additionally, few data were available for exchangeable soil cations or the magnitude of base cation

  16. Application of the Technicon Chem 1+ chemistry analyzer to the Syva Emit ethyl alcohol assay in plasma and urine.

    Science.gov (United States)

    Urry, F M; Kralik, M; Wozniak, E; Crockett, H; Jennison, T A

    1993-09-01

    The performance of the Technicon Chem 1+ chemistry analyzer with the Syva Emit ethyl alcohol assay in plasma and urine was evaluated. Spiked specimens from 0 to 600 mg/dL were tested, and expected versus measured concentrations were monitored. Linear regression line equations of y = 0.9314x + 5.4 and y = 0.9005x + 4.6, and correlation coefficients (r) of 0.9997 and 0.9995, were obtained for plasma and urine, respectively. A limit of detection of 5 mg/dL for plasma and urine, and a limit of quantitation of 20 mg/dL for plasma and 15 mg/dL for urine were obtained. Recovery was within 10% of expected concentration from 20 to 600 mg/dL. Precision was evaluated, giving the following coefficients of variation: within-run precision: plasma, 1.31-2.20; urine, 1.16-1.21; total precision: plasma, 2.72-3.38; urine, 2.98-4.64. No carry-over was detected when alternating 600 mg/dL and negative specimens. No interference from acetone, isopropanol, or methanol was detected. No significant differences in evaporation of alcohol at two concentrations, or from the two matrices were observed. Evaporation from a small cup (200 microL) was more than twice as great as from a large cup (2 mL). The Chem 1+ was compared to a gas chromatographic method. Plasma specimens of 0-352 mg/dL produced a linear regression line of y = 1.0112x + 6.0, r = 0.9859; urine specimens of 0-313 mg/dL produced a line of y = 1.0493x - 0.3, r = 0.9910. The capability to separate positive and negative specimens at 20% around a cutoff concentration of 20 mg/dL was examined. Four hundred specimens were analyzed, with only one specimen incorrectly classified (a false positive). The Chem 1+ chemistry analyzer demonstrated reliable performance of the Emit ethyl alcohol assay of plasma and urine specimens.

  17. Evaluation and comparison of O3 and PM10 forecasts of ALARO-CAMx and WRF-Chem

    Science.gov (United States)

    Flandorfer, Claudia; Hirtl, Marcus

    2017-04-01

    ZAMG runs two models for Air-Quality forecasts operationally: ALARO-CAMx and WRF-Chem. ALARO-CAMx is a combination of the meteorological model ALARO and the photochemical dispersion model CAMx and is operated at ZAMG by order of the regional governments since 2005. The emphasis of this modeling system is to predict ozone peaks in the North-east Austrian flatlands. Two modeling domains are used with the highest resolution (5 km) in the Alpine region. Various new features have been implemented in the model in the past to improve the daily forecasts, e.g. data assimilation of O3 and PM10 observations from the Austrian measurement network (with optimum interpolation technique), MACC-II boundary conditions and the combination of high resolved emission inventories for Austria with TNO and EMEP data. The biogenic emissions are provided by the SMOKE model. The model runs 2 times per day for a period of 48 hours. The second model which is operational is the on-line coupled model WRF-Chem. Meteorology is simulated simultaneously with the emission, turbulent mixing, transport, transformation as well as the fate of trace gases and aerosols. 2 domains are used for the simulations. The mother domain covers Europe with a resolution of 12 km. The inner domain includes the Alpine region with a horizontal resolution of 4km. The model runs 2 times per day for a period of 72 hours and is initialized with ECMWF forecasts. The evaluation of both models is conducted for the months January to September 2016 with the main focus on the forecasts of ozone. The measurements of the Air-Quality stations are compared with the area forecasts for every province of Austria. Besides the evaluation a comparison of the forecasts of ALARO-CAMx and WRF-Chem is done. The summer 2016 was one of the 11th warmest summers since the beginning of the meteorological measurements in Austria, but one of the 15th rainiest summers, too. Due to the meteorological conditions, only two exceedances of the information

  18. Application of WRF/Chem over North America under the AQMEII Phase 2: Part I. Comprehensive evaluation of 2006 simulation

    Science.gov (United States)

    Yahya, Khairunnisa; Wang, Kai; Gudoshava, Masilin; Glotfelty, Timothy; Zhang, Yang

    2015-08-01

    The Weather Research and Forecasting model with Chemistry (WRF/Chem) version 3.4.1 has been modified to include the Carbon Bond 2005 (CB05) gas-phase mechanism, the Modal for Aerosol Dynamics for Europe (MADE) and the Volatility Basis Set (VBS) approach for secondary organic aerosol (hereafter WRF/Chem-CB05-MADE/VBS), and aerosol-cloud-radiation feedbacks to improve predictions of secondary organic aerosols (SOA) and to study meteorology-chemistry feedbacks. In this Part I paper, a comprehensive evaluation is performed for WRF/Chem-CB05-MADE/VBS to simulate air quality over a large area in North America for the full year of 2006. Operational, diagnostic, and mechanistic evaluations have been carried out for major meteorological variables, gas and aerosol species, as well as aerosol-cloud-radiation variables against surface measurements, sounding data, and satellite data on a seasonal and annual basis. The model performs well for most meteorological variables with moderate to relatively high correlation and low mean biases (MBs), but with a cold bias of 0.8-0.9 °C in temperature, a moderate overprediction with normalized mean biases (NMBs) of 17-22% in wind speed, and large underpredictions with NMBs of -65% to -62% in cloud optical depths and cloud condensation nuclei over the ocean. Those biases are attributed to uncertainty in physical parameterizations, incomplete treatments of hydrometeors, and inaccurate aerosol predictions. The model shows moderate underpredictions in the mixing ratios of O3 with an annual NMB of -12.8% over rural and national park sites, which may be caused by biases in temperature and wind speed, underestimate in wildfire emissions, and underestimate in biogenic organic emissions (reflected by an NMB of -79.1% in simulated isoprene mixing ratio). The model performs well for PM2.5 concentrations with annual NMBs within ±10%; but with possible bias compensation for PM2.5 species concentrations. The model simulates well the domainwide

  19. Representation of the Community Earth System Model (CESM1) CAM4-chem within the Chemistry-Climate Model Initiative (CCMI)

    Science.gov (United States)

    Tilmes, Simone; Lamarque, Jean-Francois; Emmons, Louisa K.; Kinnison, Doug E.; Marsh, Dan; Garcia, Rolando R.; Smith, Anne K.; Neely, Ryan R.; Conley, Andrew; Vitt, Francis; Martin, Maria Val; Tanimoto, Hiroshi; Simpson, Isobel; Blake, Don R.; Blake, Nicola

    2016-05-01

    The Community Earth System Model (CESM1) CAM4-chem has been used to perform the Chemistry Climate Model Initiative (CCMI) reference and sensitivity simulations. In this model, the Community Atmospheric Model version 4 (CAM4) is fully coupled to tropospheric and stratospheric chemistry. Details and specifics of each configuration, including new developments and improvements are described. CESM1 CAM4-chem is a low-top model that reaches up to approximately 40 km and uses a horizontal resolution of 1.9° latitude and 2.5° longitude. For the specified dynamics experiments, the model is nudged to Modern-Era Retrospective Analysis for Research and Applications (MERRA) reanalysis. We summarize the performance of the three reference simulations suggested by CCMI, with a focus on the last 15 years of the simulation when most observations are available. Comparisons with selected data sets are employed to demonstrate the general performance of the model. We highlight new data sets that are suited for multi-model evaluation studies. Most important improvements of the model are the treatment of stratospheric aerosols and the corresponding adjustments for radiation and optics, the updated chemistry scheme including improved polar chemistry and stratospheric dynamics and improved dry deposition rates. These updates lead to a very good representation of tropospheric ozone within 20 % of values from available observations for most regions. In particular, the trend and magnitude of surface ozone is much improved compared to earlier versions of the model. Furthermore, stratospheric column ozone of the Southern Hemisphere in winter and spring is reasonably well represented. All experiments still underestimate CO most significantly in Northern Hemisphere spring and show a significant underestimation of hydrocarbons based on surface observations.

  20. Evaluation of UTLS Carbon Monoxide Simulations in GMI and GEOS-Chem Chemical Transport Models using Aura MLS Observations

    Science.gov (United States)

    Huang, Lei; Jiang, Jonathan H.; Murray, Lee T.; Damon, Megan R.; Su, Hui; Livesey, Nathaniel J.

    2016-01-01

    This study evaluates the distribution and variation of carbon monoxide (CO) in the upper troposphere and lower stratosphere (UTLS) during 2004-2012 as simulated by two chemical transport models, using the latest version of Aura Microwave Limb Sounder (MLS) observations. The simulated spatial distributions, temporal variations and vertical transport of CO in the UTLS region are compared with those observed by MLS. We also investigate the impact of surface emissions and deep convection on CO concentrations in the UTLS over different regions, using both model simulations and MLS observations. Global Modeling Initiative (GMI) and GEOS-Chem simulations of UTLS CO both show similar spatial distributions to observations. The global mean CO values simulated by both models agree with MLS observations at 215 and 147 hPa, but are significantly underestimated by more than 40% at 100 hPa. In addition, the models underestimate the peak CO values by up to 70% at 100 hPa, 60% at 147 hPa and 40% at 215 hPa, with GEOS-Chem generally simulating more CO at 100 hPa and less CO at 215 hPa than GMI. The seasonal distributions of CO simulated by both models are in better agreement with MLS in the Southern Hemisphere (SH) than in the Northern Hemisphere (NH), with disagreements between model and observations over enhanced CO regions such as southern Africa. The simulated vertical transport of CO shows better agreement with MLS in the tropics and the SH subtropics than the NH subtropics. We also examine regional variations in the relationships among surface CO emission, convection and UTLS CO concentrations. The two models exhibit emission-convection- CO relationships similar to those observed by MLS over the tropics and some regions with enhanced UTLS CO.

  1. ChemCam investigation of the John Klein and Cumberland drill holes and tailings, Gale crater, Mars

    Science.gov (United States)

    Jackson, R. S.; Wiens, R. C.; Vaniman, D. T.; Beegle, L.; Gasnault, O.; Newsom, H. E.; Maurice, S.; Meslin, P.-Y.; Clegg, S.; Cousin, A.; Schröder, S.; Williams, J. M.

    2016-10-01

    The ChemCam instrument on the Mars Science Laboratory rover analyzed the rock surface, drill hole walls, tailings, and unprocessed and sieved dump piles to investigate chemical variations with depth in the first two martian drill holes and possible fractionation or segregation effects of the drilling and sample processing. The drill sites are both in Sheepbed Mudstone, the lowest exposed member of the Yellowknife Bay formation. Yellowknife Bay is composed of detrital basaltic materials in addition to clay minerals and an amorphous component. The drill tailings are a mixture of basaltic sediments and diagenetic material like calcium sulfate veins, while the shots on the drill site surface and walls of the drill holes are closer to those pure end members. The sediment dumped from the sample acquisition, processing, and handling subsystem is of similar composition to the tailings; however, due to the specifics of the drilling process the tailings and dump piles come from different depths within the hole. This allows the ChemCam instrument to analyze samples representing the bulk composition from different depths. On the pre-drill surfaces, the Cumberland site has a greater amount of CaO and evidence for calcium sulfate veins, than the John Klein site. However, John Klein has a greater amount of calcium sulfate veins below the surface, as seen in mapping, drill hole wall analysis, and observations in the drill tailings and dump pile. In addition, the Cumberland site does not have any evidence of variations in bulk composition with depth down the drill hole, while the John Klein site has evidence for a greater amount of CaO (calcium sulfates) in the top portion of the hole compared to the middle section of the hole, where the drill sample was collected.

  2. Towards a Comprehensive Dynamic-chemistry Assimilation for Eos-Chem: Plans and Status in NASA's Data Assimilation Office

    Science.gov (United States)

    Pawson, Steven; Lin, Shian-Jiann; Rood, Richard B.; Stajner, Ivanka; Nebuda, Sharon; Nielsen, J. Eric; Douglass, Anne R.

    2000-01-01

    In order to support the EOS-Chem project, a comprehensive assimilation package for the coupled chemical-dynamical system is being developed by the Data Assimilation Office at NASA GSFC. This involves development of a coupled chemistry/meteorology model and of data assimilation techniques for trace species and meteorology. The model is being developed using the flux-form semi-Lagrangian dynamical core of Lin and Rood, the physical parameterizations from the NCAR Community Climate Model, and atmospheric chemistry modules from the Atmospheric Chemistry and Dynamics branch at NASA GSFC. To date the following results have been obtained: (i) multi-annual simulations with the dynamics-radiation model show the credibility of the package for atmospheric simulations; (ii) initial simulations including a limited number of middle atmospheric trace gases reveal the realistic nature of transport mechanisms, although there is still a need for some improvements. Samples of these results will be shown. A meteorological assimilation system is currently being constructed using the model; this will form the basis for the proposed meteorological/chemical assimilation package. The latter part of the presentation will focus on areas targeted for development in the near and far terms, with the objective of Providing a comprehensive assimilation package for the EOS-Chem science experiment. The first stage will target ozone assimilation. The plans also encompass a reanalysis (ReSTS) for the 1991-1995 period, which includes the Mt. Pinatubo eruption and the time when a large number of UARS observations were available. One of the most challenging aspects of future developments will be to couple theoretical advances in tracer assimilation with the practical considerations of a real environment and eventually a near-real-time assimilation system.

  3. Global sensitivity analysis of the GEOS-Chem chemical transport model: ozone and hydrogen oxides during ARCTAS (2008)

    Science.gov (United States)

    Christian, Kenneth E.; Brune, William H.; Mao, Jingqiu

    2017-03-01

    Developing predictive capability for future atmospheric oxidation capacity requires a detailed analysis of model uncertainties and sensitivity of the modeled oxidation capacity to model input variables. Using oxidant mixing ratios modeled by the GEOS-Chem chemical transport model and measured on the NASA DC-8 aircraft, uncertainty and global sensitivity analyses were performed on the GEOS-Chem chemical transport model for the modeled oxidants hydroxyl (OH), hydroperoxyl (HO2), and ozone (O3). The sensitivity of modeled OH, HO2, and ozone to model inputs perturbed simultaneously within their respective uncertainties were found for the flight tracks of NASA's Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) A and B campaigns (2008) in the North American Arctic. For the spring deployment (ARCTAS-A), ozone was most sensitive to the photolysis rate of NO2, the NO2 + OH reaction rate, and various emissions, including methyl bromoform (CHBr3). OH and HO2 were overwhelmingly sensitive to aerosol particle uptake of HO2 with this one factor contributing upwards of 75 % of the uncertainty in HO2. For the summer deployment (ARCTAS-B), ozone was most sensitive to emission factors, such as soil NOx and isoprene. OH and HO2 were most sensitive to biomass emissions and aerosol particle uptake of HO2. With modeled HO2 showing a factor of 2 underestimation compared to measurements in the lowest 2 km of the troposphere, lower uptake rates (γHO2 < 0. 055), regardless of whether or not the product of the uptake is H2O or H2O2, produced better agreement between modeled and measured HO2.

  4. On the severe haze in Beijing during January 2013: Unraveling the effects of meteorological anomalies with WRF-Chem

    Science.gov (United States)

    Zhang, Li; Wang, Tao; Lv, Mengyao; Zhang, Qiang

    2015-03-01

    Despite the stringent emission reduction measures implemented in Beijing over the past decade, a series of unprecedentedly severe haze events hit this megacity in January 2013. It is of great interest to find out the cause so as to provide a scientific basis for refining emission control measures. In the present study, we examine long-term (2000-2014) surface meteorological observations and simulate four recent winter haze episodes in 2010-2014 using a coupled meteorology-chemistry model (WRF-Chem). In addition to confirming the large-scale meteorological anomalies in northern China, the analysis of local meteorological parameters revealed that January 2013 had more frequent sustained weak southerly winds and high relative humidity in Beijing. Comparison of WRF-Chem simulations of the four episodes unambiguously shows that the combination of anomalously strong contribution of local and regional sources resulted into the extreme event in 2013: meteorological anomalies caused thicker temperature inversion, lower boundary layer, and hence stronger local accumulation of PM2.5 in urban Beijing (212 μg m-3 in 2013 case vs. 112-114 μg m-3 in historical cases); longer duration of southerly winds transported more pollutants to urban area (107 μg m-3 vs. 38-82 μg m-3) from eastern China. Our study also suggests that, although the emissions in Beijing have been decreased, they were still the major contributor (61-77%) to surface-layer PM2.5 over the urban area in recent winter episodes. Since adverse weather conditions such as those in January 2013 are uncontrollable, to alleviate severe haze pollution, Beijing must further strengthen its emission reduction measures and similar control should be extended to the entire eastern China.

  5. Evaluation of UTLS carbon monoxide simulations in GMI and GEOS-Chem chemical transport models using Aura MLS observations

    Science.gov (United States)

    Huang, Lei; Jiang, Jonathan H.; Murray, Lee T.; Damon, Megan R.; Su, Hui; Livesey, Nathaniel J.

    2016-05-01

    This study evaluates the distribution and variation of carbon monoxide (CO) in the upper troposphere and lower stratosphere (UTLS) during 2004-2012 as simulated by two chemical transport models, using the latest version of Aura Microwave Limb Sounder (MLS) observations. The simulated spatial distributions, temporal variations and vertical transport of CO in the UTLS region are compared with those observed by MLS. We also investigate the impact of surface emissions and deep convection on CO concentrations in the UTLS over different regions, using both model simulations and MLS observations. Global Modeling Initiative (GMI) and GEOS-Chem simulations of UTLS CO both show similar spatial distributions to observations. The global mean CO values simulated by both models agree with MLS observations at 215 and 147 hPa, but are significantly underestimated by more than 40 % at 100 hPa. In addition, the models underestimate the peak CO values by up to 70 % at 100 hPa, 60 % at 147 hPa and 40 % at 215 hPa, with GEOS-Chem generally simulating more CO at 100 hPa and less CO at 215 hPa than GMI. The seasonal distributions of CO simulated by both models are in better agreement with MLS in the Southern Hemisphere (SH) than in the Northern Hemisphere (NH), with disagreements between model and observations over enhanced CO regions such as southern Africa. The simulated vertical transport of CO shows better agreement with MLS in the tropics and the SH subtropics than the NH subtropics. We also examine regional variations in the relationships among surface CO emission, convection and UTLS CO concentrations. The two models exhibit emission-convection-CO relationships similar to those observed by MLS over the tropics and some regions with enhanced UTLS CO.

  6. A new WRF-Chem treatment for studying regional-scale impacts of cloud processes on aerosol and trace gases in parameterized cumuli

    Science.gov (United States)

    Berg, L. K.; Shrivastava, M.; Easter, R. C.; Fast, J. D.; Chapman, E. G.; Liu, Y.; Ferrare, R. A.

    2015-02-01

    A new treatment of cloud effects on aerosol and trace gases within parameterized shallow and deep convection, and aerosol effects on cloud droplet number, has been implemented in the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem) version 3.2.1 that can be used to better understand the aerosol life cycle over regional to synoptic scales. The modifications to the model include treatment of the cloud droplet number mixing ratio; key cloud microphysical and macrophysical parameters (including the updraft fractional area, updraft and downdraft mass fluxes, and entrainment) averaged over the population of shallow clouds, or a single deep convective cloud; and vertical transport, activation/resuspension, aqueous chemistry, and wet removal of aerosol and trace gases in warm clouds. These changes have been implemented in both the WRF-Chem chemistry packages as well as the Kain-Fritsch (KF) cumulus parameterization that has been modified to better represent shallow convective clouds. Testing of the modified WRF-Chem has been completed using observations from the Cumulus Humilis Aerosol Processing Study (CHAPS). The simulation results are used to investigate the impact of cloud-aerosol interactions on regional-scale transport of black carbon (BC), organic aerosol (OA), and sulfate aerosol. Based on the simulations presented here, changes in the column-integrated BC can be as large as -50% when cloud-aerosol interactions are considered (due largely to wet removal), or as large as +40% for sulfate under non-precipitating conditions due to sulfate production in the parameterized clouds. The modifications to WRF-Chem are found to account for changes in the cloud droplet number concentration (CDNC) and changes in the chemical composition of cloud droplet residuals in a way that is consistent with observations collected during CHAPS. Efforts are currently underway to port the changes described here to the latest version of WRF-Chem, and it is anticipated

  7. Determination of thin noble metal layers using laser ablation ICP-MS: An analytical tool for NobleChem technology

    Energy Technology Data Exchange (ETDEWEB)

    Guenther-Leopold, Ines; Hellwig, Christian [Paul Scherrer Institut, PSI, CH-5232 Villigen (Switzerland); Guillong, Marcel [ETH Zurich HG, Raemistrasse 101, 8092 Zurich (Switzerland)

    2006-07-01

    Intergranular stress corrosion cracking (SCC) of reactor internals and recirculation piping is a matter of concern in boiling water reactors (BWR). SCC is basically an anodic dissolution of the metal grain boundaries if these are susceptible either because of the failure to stress relieve welds in un-stabilized steel where the grain boundaries become depleted in chromium, or under irradiation where migration of chromium and other impurities away from or to the grain boundaries renders them sensitive to dissolution. To mitigate SCC, the electrochemical corrosion potential (ECP) of the structural materials in the BWR environment needs to be lowered < -0.2 VSHE, which can be achieved by the hydrogen water chemistry (HWC) or NobleChem technology. The first technique relies on suppressing the radiolytic production of O{sub 2} and H{sub 2}O{sub 2} by the injection of a sufficiently large amount of H{sub 2} to the feedwater. This technique can be very effective, but it has the undesirable side effect of increasing the radiation level in the main steam by a factor of 4 to 5. NobleChem has been developed and patented by General Electric Company and is a more effective method of achieving a low ECP value at lower hydrogen injection rates without negative side effects of HWC. In this process noble metals (Pt, Rh) are injected into the feedwater (typically during the reactor shut-down), which then deposit on the structural component surfaces and on fuel. Noble metals are electrocatalysts that efficiently recombine O{sub 2} and H{sub 2}O{sub 2} with H{sub 2} on the metal surface. With NobleChem/Low HWC, the component surface oxidant concentration becomes zero as soon as the bulk reactor water reaches a stoichiometric excess hydrogen condition. The SCC mitigation effectiveness of NobleChem is crucially dependent on achieving a sufficiently high noble metal concentration of ca. 0.1 {mu}g/cm{sup 2} on the critical component and crack flank surfaces. In order to study and

  8. ConfChem Conference on Flipped Classroom: Reclaiming Face Time--How an Organic Chemistry Flipped Classroom Provided Access to Increased Guided Engagement

    Science.gov (United States)

    Trogden, Bridget G.

    2015-01-01

    Students' active engagement is one of the most critical challenges to any successful learning environment. The blending of active engagement along with rich, meaningful content is necessary for chemical educators to re-examine the purpose of the chemistry classroom. The Spring 2014 ConfChem conference, Flipped Classroom, was held from May 9 to…

  9. Correcting for variable laser-target distances of laser-induced breakdown spectroscopy measurements with ChemCam using emission lines of Martian dust spectra

    Science.gov (United States)

    Melikechi, N.; Mezzacappa, A.; Cousin, A.; Lanza, N. L.; Lasue, J.; Clegg, S. M.; Berger, G.; Wiens, R. C.; Maurice, S.; Tokar, R. L.; Bender, S.; Forni, O.; Breves, E. A.; Dyar, M. D.; Frydenvang, J.; Delapp, D.; Gasnault, O.; Newsom, H.; Ollila, A. M.; Lewin, E.; Clark, B. C.; Ehlmann, B. L.; Blaney, D.; Fabre, C.

    2014-06-01

    As part of the Mars Science Laboratory, the ChemCam instrument acquires remote laser induced breakdown spectra at distances that vary between 1.56 m and 7 m. This variation in distance affects the intensities of the measured LIBS emission lines in non-trivial ways. To determine the behavior of a LIBS emission line with distance, it is necessary to separate the effects of many parameters such as laser energy, laser spot size, target homogeneity, and optical collection efficiency. These parameters may be controlled in a laboratory on Earth but for field applications or in space this is a challenge. In this paper, we show that carefully selected ChemCam LIBS emission lines acquired from the Martian dust can be used to build an internal proxy spectroscopic standard. This in turn, allows for a direct measurement of the effects of the distance of various LIBS emission lines and hence can be used to correct ChemCam LIBS spectra for distance variations. When tested on pre-launch LIBS calibration data acquired under Martian-like conditions and with controlled and well-calibrated targets, this approach yields much improved agreement between targets observed at various distances. This work lays the foundation for future implementation of automated routines to correct ChemCam spectra for differences caused by variable distance.

  10. ConfChem Conference on Flipped Classroom: Reclaiming Face Time--How an Organic Chemistry Flipped Classroom Provided Access to Increased Guided Engagement

    Science.gov (United States)

    Trogden, Bridget G.

    2015-01-01

    Students' active engagement is one of the most critical challenges to any successful learning environment. The blending of active engagement along with rich, meaningful content is necessary for chemical educators to re-examine the purpose of the chemistry classroom. The Spring 2014 ConfChem conference, Flipped Classroom, was held from May 9 to…

  11. ChemEd X Data: Exposing Students to Open Scientific Data for Higher-Order Thinking and Self-Regulated Learning

    Science.gov (United States)

    Eklund, Brandon; Prat-Resina, Xavier

    2014-01-01

    ChemEd X Data is an open web tool that collects and curates physical and chemical data of hundreds of substances. This tool allows students to navigate, select, and graphically represent data such as boiling and melting points, enthalpies of combustion, and heat capacities for hundreds of molecules. By doing so, students can independently identify…

  12. Comment on "Simulation of Surface Ozone Pollution in the Central Gulf Coast Region Using WRF/Chem Model: Sensitivity to PBL and Land Surface Physics"

    Science.gov (United States)

    A recently published meteorology and air quality modeling study has several serious deficiencies deserving comment. The study uses the weather research and forecasting/chemistry (WRF/Chem) model to compare and evaluate boundary layer and land surface modeling options. The most se...

  13. Comment on "Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set" [J. Chem. Phys. 139, 114104 (2013)

    DEFF Research Database (Denmark)

    Brandbyge, Mads

    2014-01-01

    In a recent paper Reuter and Harrison [J. Chem. Phys.139, 114104 (2013)] question the widely used mean-field electron transport theories, which employ nonorthogonal localized basis sets. They claim these can violate an “implicit decoupling assumption,” leading to wrong results for the current...

  14. The chemerin/ChemR23 system does not affect the pro-inflammatory response of mouse and human macrophages ex vivo.

    Directory of Open Access Journals (Sweden)

    Benjamin Bondue

    Full Text Available Macrophages constitute a major component of innate immunity and play an essential role in defense mechanisms against external aggressions and in inflammatory responses. Chemerin, a chemoattractant protein, is generated in inflammatory conditions, and recruits cells expressing the G protein-coupled receptor ChemR23, including macrophages. Chemerin was initially expected to behave as a pro-inflammatory agent. However, recent data described more complex activities that are either pro- or anti-inflammatory, according to the disease model investigated. In the present study, peritoneal macrophages were generated from WT or ChemR23(-/- mice, stimulated with lipopolyssaccharide in combination or not with IFN-γ and the production of pro- (TNF-α, IL-1β and IL-6 and anti-inflammatory (IL-10 cytokines was evaluated using qRT-PCR and ELISA. Human macrophages generated from peripheral blood monocytes were also tested in parallel. Peritoneal macrophages from WT mice, recruited by thioglycolate or polyacrylamide beads, functionally expressed ChemR23, as assessed by flow cytometry, binding and chemotaxis assays. However, chemerin had no effect on the strong upregulation of cytokine release by these cells upon stimulation by LPS or LPS/IFN-γ, whatever the concentration tested. Similar data were obtained with human macrophages. In conclusion, our results rule out the direct anti-inflammatory effect of chemerin on macrophages ex vivo, described previously in the literature, despite the expression of a functional ChemR23 receptor in these cells.

  15. The chemerin/ChemR23 system does not affect the pro-inflammatory response of mouse and human macrophages ex vivo.

    Science.gov (United States)

    Bondue, Benjamin; De Henau, Olivier; Luangsay, Souphalone; Devosse, Thalie; de Nadaï, Patricia; Springael, Jean-Yves; Parmentier, Marc; Vosters, Olivier

    2012-01-01

    Macrophages constitute a major component of innate immunity and play an essential role in defense mechanisms against external aggressions and in inflammatory responses. Chemerin, a chemoattractant protein, is generated in inflammatory conditions, and recruits cells expressing the G protein-coupled receptor ChemR23, including macrophages. Chemerin was initially expected to behave as a pro-inflammatory agent. However, recent data described more complex activities that are either pro- or anti-inflammatory, according to the disease model investigated. In the present study, peritoneal macrophages were generated from WT or ChemR23(-/-) mice, stimulated with lipopolyssaccharide in combination or not with IFN-γ and the production of pro- (TNF-α, IL-1β and IL-6) and anti-inflammatory (IL-10) cytokines was evaluated using qRT-PCR and ELISA. Human macrophages generated from peripheral blood monocytes were also tested in parallel. Peritoneal macrophages from WT mice, recruited by thioglycolate or polyacrylamide beads, functionally expressed ChemR23, as assessed by flow cytometry, binding and chemotaxis assays. However, chemerin had no effect on the strong upregulation of cytokine release by these cells upon stimulation by LPS or LPS/IFN-γ, whatever the concentration tested. Similar data were obtained with human macrophages. In conclusion, our results rule out the direct anti-inflammatory effect of chemerin on macrophages ex vivo, described previously in the literature, despite the expression of a functional ChemR23 receptor in these cells.

  16. E4CHEM. A simulation program for the fate of chemicals in the environment. Handbook. User`s guide and description. Version 3.6. December 1995

    Energy Technology Data Exchange (ETDEWEB)

    Brueggemann, R. [GSF - Forschungszentrum fuer Umwelt und Gesundheit Neuherberg GmbH, Oberschleissheim (Germany). Projektgruppe Umweltgefaehrdungspotentiale von Chemikalien; Drescher-Kaden, U. [GSF - Forschungszentrum fuer Umwelt und Gesundheit Neuherberg GmbH, Oberschleissheim (Germany). Projektgruppe Umweltgefaehrdungspotentiale von Chemikalien; Muenzer, B. [GSF - Forschungszentrum fuer Umwelt und Gesundheit Neuherberg GmbH, Oberschleissheim (Germany). Projektgruppe Umweltgefaehrdungspotentiale von Chemikalien

    1996-02-01

    The predominant aims of E4CHEM are: Deterministic description of the chemical`s behavior in the environment with varying ecoparameters including the special aspects; Behavior of the same chemical in different compartments; Behavior of different chemicals in the same compartment with the same ecoparameters; Tracing back of chemicals detected in the environment to the possible source by means of check procedures like in EXWAT, one of the E4CHEM models; Discharge of the user from extensive calculation operations; Interpretation of experimental results. In combination with statistics and algebraic tools (lattice theory) but not included in E4CHEM yet: Selection of descriptors as tool for priority setting; Identification and ranking of chemicals according to their risk to the environment by comparing descriptors within descriptor matrices about the behavior of chemicals deived from the different models. Furthermore: Identification of chemical applicable as reference substances with respect to environmental behavior. The program E4CHEM is described in this manual. (orig./SR)

  17. Photochemical Pollution Modeling of Ozone at Metropolitan Area of Porto Alegre - RS/Brazil using WRF/Chem

    Science.gov (United States)

    Cuchiara, G. C.; Carvalho, J.

    2013-05-01

    One of the main problems related to air pollution in urban areas is caused by photochemical oxidants, particularly troposphere ozone (O3), which is considered a harmful substance. The O3 precursors (carbon monoxide CO, nitrogen oxides NOx and hydrocarbons HCs) are predominantly of anthropogenic origin in these areas, and vehicles are the main emission sources. Due to the increased urbanization and industrial development in recent decades, air pollutant emissions have increased likewise, mainly by mobile sources in the highly urbanized and developed areas, such as the Metropolitan Area of Porto Alegre-RS (MAPA). According to legal regulations implemented in Brazil in 2005, which aimed at increasing the fraction of biofuels in the national energy matrix, 2% biodiesel were supposed to be added to the fuel mixture within three years, and up to 5% after eight years of implementation of these regulations. Our work performs an analysis of surface concentrations for O3, NOx, CO, and HCs through numerical simulations with WRF/Chem (Weather Research and Forecasting model with Chemistry). The model is validated against observational data obtained from the local urban air quality network for the period from January 5 to 9, 2009 (96 hours). One part of the study focused on the comparison of simulated meteorological variables, to observational data from two stations in MAPA. The results showed that the model simulates well the diurnal evolution of pressure and temperature at the surface, but is much less accurate for wind speed. Another part included the evaluation of model results of WRF/Chem for O3 versus observed data at air quality stations Esteio and Porto Alegre. Comparisons between simulated and observed O3 revealed that the model simulates well the evolution of the observed values, but on many occasions the model did not reproduce well the maximum and minimum concentrations. Finally, a preliminary quantitative sensitivity study on the impact of biofuel on the

  18. Four Dimensional (4-D BioChemInfoPhysics Models of Cardiac Cellular and Sub-Cellular Vibrations (Oscillations

    Directory of Open Access Journals (Sweden)

    Chang-Hua Zou

    2009-01-01

    Full Text Available Problem statement: Cardiovascular Diseases (CVD continued to be the leading cause of death. Failure or abnormal cardiac cellular or sub-cellular vibrations (oscillations could lead failure or abnormal heart beats that could cause CVD. Understanding the mechanisms of the vibrations (oscillations could help to prevent or to treat the diseases. Scientists have studied the mechanisms for more than 100 years. To our knowledge, the mechanisms are still unclear today. In this investigation, based on published data or results, conservation laws of the momentum as well as the energy, in views of biology, biochemistry, informatics and physics (BioChemInfoPhysics, we proposed our models of cardiac cellular and sub-cellular vibrations (oscillations of biological components, such as free ions in Biological Fluids (BF, Biological Membranes (BM, Ca++H+ (Ca++ and Na+K+ ATPases, Na+Ca++ exchangers (NCX, Ca++ carriers and myosin heads. Approach: Our models were described with 4-D (x, y, z, t or r, ?, z, t momentum transfer equations in mathematical physics. Results: The momentum transfer equations were solved with free and forced, damped, un-damped and over-damped, vibrations (oscillations. The biological components could be modeled as resonators or vibrators (oscillators, such as liquid plasmas, membranes, active springs, passive springs and active swings. Conclusion: We systematically provided new insights of automation (ignition and maintain, transportation, propagation and orientation of the cardiac cellular and sub-cellular vibrations (oscillations and resonances, with our BioChemInfoPhysics models of 4-D momentum transfer equations. Our modeling results implied: Auto-rhythmic cells (Sinoatrial Node Cells (SANC, Atrioventricular Node Cells (AVNC, Purkinje fibers, non-Auto-rhythmic ventricular myocytes and their Sarcoplasmic Reticulums (SR work as Biological Liquid Plasma Resonators (BLPR. The resonators were

  19. Trans-Pacific transport and evolution of aerosols: evaluation of quasi-global WRF-Chem simulation with multiple observations

    Science.gov (United States)

    Hu, Zhiyuan; Zhao, Chun; Huang, Jianping; Leung, L. Ruby; Qian, Yun; Yu, Hongbin; Huang, Lei; Kalashnikova, Olga V.

    2016-05-01

    A fully coupled meteorology-chemistry model (WRF-Chem, the Weather Research and Forecasting model coupled with chemistry) has been configured to conduct quasi-global simulation for 5 years (2010-2014) and evaluated with multiple observation data sets for the first time. The evaluation focuses on the simulation over the trans-Pacific transport region using various reanalysis and observational data sets for meteorological fields and aerosol properties. The simulation generally captures the overall spatial and seasonal variability of satellite retrieved aerosol optical depth (AOD) and absorbing AOD (AAOD) over the Pacific that is determined by the outflow of pollutants and dust and the emissions of marine aerosols. The assessment of simulated extinction Ångström exponent (EAE) indicates that the model generally reproduces the variability of aerosol size distributions as seen by satellites. In addition, the vertical profile of aerosol extinction and its seasonality over the Pacific are also well simulated. The difference between the simulation and satellite retrievals can be mainly attributed to model biases in estimating marine aerosol emissions as well as the satellite sampling and retrieval uncertainties. Compared with the surface measurements over the western USA, the model reasonably simulates the observed magnitude and seasonality of dust, sulfate, and nitrate surface concentrations, but significantly underestimates the peak surface concentrations of carbonaceous aerosol likely due to model biases in the spatial and temporal variability of biomass burning emissions and secondary organic aerosol (SOA) production. A sensitivity simulation shows that the trans-Pacific transported dust, sulfate, and nitrate can make significant contribution to surface concentrations over the rural areas of the western USA, while the peaks of carbonaceous aerosol surface concentrations are dominated by the North American emissions. Both the retrievals and simulation show small

  20. Assessing regional scale predictions of aerosols, marine stratocumulus, and their interactions during VOCALS-REx using WRF-Chem

    Directory of Open Access Journals (Sweden)

    Q. Yang

    2011-12-01

    Full Text Available This study assesses the ability of the recent chemistry version (v3.3 of the Weather Research and Forecasting (WRF-Chem model to simulate boundary layer structure, aerosols, stratocumulus clouds, and energy fluxes over the Southeast Pacific Ocean. Measurements from the VAMOS Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx and satellite retrievals (i.e., products from the MODerate resolution Imaging Spectroradiometer (MODIS, Clouds and Earth's Radiant Energy System (CERES, and GOES-10 are used for this assessment. The Morrison double-moment microphysics scheme is newly coupled with interactive aerosols in the model. The 31-day (15 October–16 November 2008 WRF-Chem simulation with aerosol-cloud interactions (AERO hereafter is also compared to a simulation (MET hereafter with fixed cloud droplet number concentrations in the microphysics scheme and simplified cloud and aerosol treatments in the radiation scheme. The well-simulated aerosol quantities (aerosol number, mass composition and optical properties, and the inclusion of full aerosol-cloud couplings lead to significant improvements in many features of the simulated stratocumulus clouds: cloud optical properties and microphysical properties such as cloud top effective radius, cloud water path, and cloud optical thickness. In addition to accounting for the aerosol direct and semi-direct effects, these improvements feed back to the simulation of boundary-layer characteristics and energy budgets. Particularly, inclusion of interactive aerosols in AERO strengthens the temperature and humidity gradients within the capping inversion layer and lowers the marine boundary layer (MBL depth by 130 m from that of the MET simulation. These differences are associated with weaker entrainment and stronger mean subsidence at the top of the MBL in AERO. Mean top-of-atmosphere outgoing shortwave fluxes, surface latent heat, and surface downwelling longwave fluxes are in better agreement with

  1. Abu al-Layth al-Libi

    Science.gov (United States)

    2015-02-01

    weaponry, antiaircraft missiles) and explosives, first aid, topography ; and lectures by jihadi preachers.9 Given that al-Libi was originally groomed in...antiaircraft guns, explosives, grenades and topography . See “Embassy Bombing Documents Offer Window into al Qaeda Operations,” Intelwire, 15 January 2011...was the commander of the military operations in al-Qa`ida. `Abdallah Sa`id was killed by an U.S. drone airstrike in North Waziristan in mid

  2. Decadal application of WRF/Chem for regional air quality and climate modeling over the U.S. under the representative concentration pathways scenarios. Part 1: Model evaluation and impact of downscaling

    Science.gov (United States)

    Yahya, Khairunnisa; Wang, Kai; Campbell, Patrick; Chen, Ying; Glotfelty, Timothy; He, Jian; Pirhalla, Michael; Zhang, Yang

    2017-03-01

    An advanced online-coupled meteorology-chemistry model, i.e., the Weather Research and Forecasting Model with Chemistry (WRF/Chem), is applied for current (2001-2010) and future (2046-2055) decades under the representative concentration pathways (RCP) 4.5 and 8.5 scenarios to examine changes in future climate, air quality, and their interactions. In this Part I paper, a comprehensive model evaluation is carried out for current decade to assess the performance of WRF/Chem and WRF under both scenarios and the benefits of downscaling the North Carolina State University's (NCSU) version of the Community Earth System Model (CESM_NCSU) using WRF/Chem. The evaluation of WRF/Chem shows an overall good performance for most meteorological and chemical variables on a decadal scale. Temperature at 2-m is overpredicted by WRF (by ∼0.2-0.3 °C) but underpredicted by WRF/Chem (by ∼0.3-0.4 °C), due to higher radiation from WRF. Both WRF and WRF/Chem show large overpredictions for precipitation, indicating limitations in their microphysics or convective parameterizations. WRF/Chem with prognostic chemical concentrations, however, performs much better than WRF with prescribed chemical concentrations for radiation variables, illustrating the benefit of predicting gases and aerosols and representing their feedbacks into meteorology in WRF/Chem. WRF/Chem performs much better than CESM_NCSU for most surface meteorological variables and O3 hourly mixing ratios. In addition, WRF/Chem better captures observed temporal and spatial variations than CESM_NCSU. CESM_NCSU performance for radiation variables is comparable to or better than WRF/Chem performance because of the model tuning in CESM_NCSU that is routinely made in global models.

  3. Correcting for variable laser-target distances of laser-induced breakdown spectroscopy measurements with ChemCam using emission lines of Martian dust spectra

    Energy Technology Data Exchange (ETDEWEB)

    Melikechi, N.; Mezzacappa, A. [Optical Science Center for Applied Research, Delaware State University, Dover, DE (United States); Cousin, A.; Lanza, N.L. [Los Alamos National Laboratory, Los Alamos, NM (United States); Lasue, J. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Clegg, S.M. [Los Alamos National Laboratory, Los Alamos, NM (United States); Berger, G. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Wiens, R.C. [Los Alamos National Laboratory, Los Alamos, NM (United States); Maurice, S. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Tokar, R.L.; Bender, S. [Planetary Science Institute, Flagstaff, AZ (United States); Forni, O. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Breves, E.A.; Dyar, M.D. [Dept. of Astronomy, Mount Holyoke College, South Hadley, MA (United States); Frydenvang, J. [The Niels Bohr Institute, University of Copenhagen, Copenhagen (Denmark); Delapp, D. [Los Alamos National Laboratory, Los Alamos, NM (United States); Gasnault, O. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Newsom, H.; Ollila, A.M. [Earth and Planetary Sciences, University of New Mexico, Alburquerque, NM (United States); Lewin, E. [Institut des Sciences de la Terre, Universite Grenoble l-CNRS, Grenoble (France); and others

    2014-06-01

    As part of the Mars Science Laboratory, the ChemCam instrument acquires remote laser induced breakdown spectra at distances that vary between 1.56 m and 7 m. This variation in distance affects the intensities of the measured LIBS emission lines in non-trivial ways. To determine the behavior of a LIBS emission line with distance, it is necessary to separate the effects of many parameters such as laser energy, laser spot size, target homogeneity, and optical collection efficiency. These parameters may be controlled in a laboratory on Earth but for field applications or in space this is a challenge. In this paper, we show that carefully selected ChemCam LIBS emission lines acquired from the Martian dust can be used to build an internal proxy spectroscopic standard. This in turn, allows for a direct measurement of the effects of the distance of various LIBS emission lines and hence can be used to correct ChemCam LIBS spectra for distance variations. When tested on pre-launch LIBS calibration data acquired under Martian-like conditions and with controlled and well-calibrated targets, this approach yields much improved agreement between targets observed at various distances. This work lays the foundation for future implementation of automated routines to correct ChemCam spectra for differences caused by variable distance. - Highlights: • Selected Martian dust emission lines are used to correct for variable laser-target distances. • The correction model yields improved agreement between targets observed at various distances. • The impact of the model reduces the bias between predicted and actual compositions by as much as 70%. • When implemented, the model will yield spectral corrections for various ChemCam measurements. • This work is a foundation to perform novel stand-off LIBS measurements on Earth and other planets.

  4. AJCEMl2002027I2214 COPYRIGHT 2002 AFR J CLIN EXP ...

    African Journals Online (AJOL)

    There had been an under reporting of the disease in the country despite the ... structure and mechanism of virus (4,5). The rabies ..... Hospital records of human rabies and anti- .... These replicate and lyse the cells to release progeny phage. .... examined with a light microscope in a well-illuminated ...... image 3 sub $.m.

  5. JO Jowi, MBChB, MMed, Dip. (Clin. Neurol)

    African Journals Online (AJOL)

    2007-02-01

    Feb 1, 2007 ... Objective: To determine the profile of clinical and laboratory ... nervous system is fraught with significant morbidity .... and the following data extracted; age, gender, the ... recorded but is not the subject of this write-up. If patients ...

  6. The ChemScreen project to design a pragmatic alternative approach to predict reproductive toxicity of chemicals.

    Science.gov (United States)

    van der Burg, Bart; Wedebye, Eva Bay; Dietrich, Daniel R; Jaworska, Joanna; Mangelsdorf, Inge; Paune, Eduard; Schwarz, Michael; Piersma, Aldert H; Kroese, E Dinant

    2015-08-01

    There is a great need for rapid testing strategies for reproductive toxicity testing, avoiding animal use. The EU Framework program 7 project ChemScreen aimed to fill this gap in a pragmatic manner preferably using validated existing tools and place them in an innovative alternative testing strategy. In our approach we combined knowledge on critical processes affected by reproductive toxicants with knowledge on the mechanistic basis of such effects. We used in silico methods for prescreening chemicals for relevant toxic effects aiming at reduced testing needs. For those chemicals that need testing we have set up an in vitro screening panel that includes mechanistic high throughput methods and lower throughput assays that measure more integrative endpoints. In silico pharmacokinetic modules were developed for rapid exposure predictions via diverse exposure routes. These modules to match in vitro and in vivo exposure levels greatly improved predictivity of the in vitro tests. As a further step, we have generated examples how to predict reproductive toxicity of chemicals using available data. We have executed formal validations of panel constituents and also used more innovative manners to validate the test panel using mechanistic approaches. We are actively engaged in promoting regulatory acceptance of the tools developed as an essential step towards practical application, including case studies for read-across purposes. With this approach, a significant saving in animal use and associated costs seems very feasible. Copyright © 2015 Elsevier Inc. All rights reserved.

  7. Chemical compound navigator: a web-based chem-BLAST, chemical taxonomy-based search engine for browsing compounds.

    Science.gov (United States)

    Prasanna, M D; Vondrasek, Jiri; Wlodawer, Alexander; Rodriguez, H; Bhat, T N

    2006-06-01

    A novel technique to annotate, query, and analyze chemical compounds has been developed and is illustrated by using the inhibitor data on HIV protease-inhibitor complexes. In this method, all chemical compounds are annotated in terms of standard chemical structural fragments. These standard fragments are defined by using criteria, such as chemical classification; structural, chemical, or functional groups; and commercial, scientific or common names or synonyms. These fragments are then organized into a data tree based on their chemical substructures. Search engines have been developed to use this data tree to enable query on inhibitors of HIV protease (http://xpdb.nist.gov/hivsdb/hivsdb.html). These search engines use a new novel technique, Chemical Block Layered Alignment of Substructure Technique (Chem-BLAST) to search on the fragments of an inhibitor to look for its chemical structural neighbors. This novel technique to annotate and query compounds lays the foundation for the use of the Semantic Web concept on chemical compounds to allow end users to group, sort, and search structural neighbors accurately and efficiently. During annotation, it enables the attachment of "meaning" (i.e., semantics) to data in a manner that far exceeds the current practice of associating "metadata" with data by creating a knowledge base (or ontology) associated with compounds. Intended users of the technique are the research community and pharmaceutical industry, for which it will provide a new tool to better identify novel chemical structural neighbors to aid drug discovery.

  8. Tracing the boundary layer sources of carbon monoxide in the Asian summer monsoon anticyclone using WRF-Chem

    Science.gov (United States)

    Yan, Renchang; Bian, Jianchun

    2015-07-01

    The Asian summer monsoon (ASM) anticyclone is a dominant feature of the circulation in the upper troposphere-lower stratosphere (UTLS) during boreal summer, which is found to have persistent maxima in carbon monoxide (CO). This enhancement is due to the upward transport of air with high CO from the planetary boundary layer (PBL), and confinement within the anticyclonic circulation. With rapid urbanization and industrialization, CO surface emissions are relatively high in the ASM region, especially in India and East China. To reveal the transport pathway of CO surface emissions over these two regions, and investigate the contribution of these to the CO distribution within the ASM anticyclone, a source sensitivity experiment was performed using the Weather Research and Forecasting (WRF) with chemistry model (WRF-Chem). According to the experiment results, the CO within the ASM anticyclone mostly comes from India, while the contribution from East China is insignificant. The result ismainly caused by the different transportation mechanisms. In India, CO transportation is primarily affected by convection. The surface air with high CO over India is directly transported to the upper troposphere, and then confined within the ASM anticyclone, leading to a maximum value in the UTLS region. The CO transportation over East China is affected by deep convection and large-scale circulation, resulting mainly in transportation to Korea, Japan, and the North Pacific Ocean, with little upward transport to the anticyclone, leading to a high CO value at 215 hPa over these regions.

  9. Simulation of West African air pollution during the DACCIWA experiment with the GEOS-Chem West African regional model.

    Science.gov (United States)

    Morris, Eleanor; Evans, Mathew

    2017-04-01

    Pollutant emissions from West African cities are forecast to increase rapidly in future years because of extensive economic and population growth, together with poorly regulated industrialisation and urbanisation. Observational constraints in this region are few, leading to poor understanding of present-day air pollution in this region. To increase our understanding of the processes controlling air pollutants over the region, airborne observations were made from three research aircraft based out of Lomé, Togo during the DACCIWA field campaign in June-July 2016. A new 0.25x0.3125 degree West Africa regional version of the GEOS-Chem offline chemical transport model has also been developed to explore the processes controlling pollutants over the region. We evaluate the model using the aircraft data and focus on primary (CO, SO2, NOx, VOCs) and secondary pollutants (O3, aerosol). We find significant differences between the model and the measurements for certain primary compounds which is indicative of significant uncertainties in the base (EDGAR) emissions. For CO (a general tracer of pollution) we evaluate the role of different emissions sources (transport, low temperature combustion, power generation) in determining its concentration in the region. We conclude that the leading cause of uncertainty in our simulation is associated with the emissions datasets and explore the impact of using differing datasets.

  10. Evaluation of aerosol optical properties of GEOS-Chem over East Asia during the DRAGON-Asia 2012 campaign

    Science.gov (United States)

    Jo, D. S.; Park, R.; Kim, J.

    2015-12-01

    A nested version of 3-D chemical transport model (GEOS-Chem v9-01-02) is evaluated over East Asia during the Distributed Regional Aerosol Gridded Observation Networks (DRAGON)-Asia 2012 campaign period, focusing on fine-mode aerosol optical depth (fAOD) and single scattering albedo (SSA). Both are important to assess the effect of anthropogenic aerosols on climate. We compare the daily mean simulated optical properties of aerosols with the observations from DRAGON-Asia campaign for March-May, 2012 (provided in level 2.0: cloud screened and quality assured). We find that the model reproduces the observed daily variability of fAOD (R=0.67), but overestimates the magnitude by 30%, which is in general consistent with other global model comparisons from ACCMIP. However, a significant high bias in the model is found compared to the observed SSA at 440 nm, which is important for determining the sign of aerosol radiative forcing. In order to understand causes for this gap we conduct several sensitivity tests by changing source magnitudes and input parameters of aerosols, affecting the aerosol optical properties under various atmospheric conditions, which allows us to reduce the gap and to find the optimal values in the model.

  11. The Role of Organic Nitrates in the Chemistry of the Continents: An Assessment Using WRF-CHEM

    Science.gov (United States)

    Zare, A.; Cohen, R. C.; Romer, P.

    2015-12-01

    Nitrogen oxides (NOx) play a fundamental role in the chemistry of atmospheric oxidation and affect air quality and climate. Recent experiments have shown that formation of organic nitrates is a more important immediate sink of NOx than nitric acid in the rural continental locations. In particular, in regions with high emissions of biogenic volatile organic compounds (BVOCs), isoprene and monoterpene derived organic nitrates can be expected to control the fate of nitrogen oxides, and consequently the ozone production efficiency. Thus understanding of the complex production and loss processes of organic nitrates are required for determining the lifetime of NOx in the present day and in preindustrial times. Using the chemical transport model WRF-Chem, we investigate impacts of organic nitrate chemistry on the NOx and ozone budgets of the southeastern United States. We evaluate changes to the NOx budget in response to decreases in anthropogenic NOx emissions. The model has been updated with recent advances in representation of BVOC oxidation chemistry and deposition rates, including a detailed representation of organic nitrates. We compared simulations to measurements from the Southern Oxidant and Aerosol Study (SOAS) campaign in central Alabama in summer 2013 and examine the sensitivity to emission rates.

  12. Evaluating Observational Constraints on N2O Emissions via Information Content Analysis Using GEOS-Chem and its Adjoint

    Science.gov (United States)

    Wells, K. C.; Millet, D. B.; Bousserez, N.; Henze, D. K.; Chaliyakunnel, S.; Griffis, T. J.; Dlugokencky, E. J.; Prinn, R. G.; O'Doherty, S.; Weiss, R. F.; Dutton, G. S.; Elkins, J. W.; Krummel, P. B.; Langenfelds, R. L.; Steele, P.

    2015-12-01

    Nitrous oxide (N2O) is a long-lived greenhouse gas with a global warming potential approximately 300 times that of CO2, and plays a key role in stratospheric ozone depletion. Human perturbation of the nitrogen cycle has led to a rise in atmospheric N2O, but large uncertainties exist in the spatial and temporal distribution of its emissions. Here we employ a 4D-Var inversion framework for N2O based on the GEOS-Chem chemical transport model and its adjoint to derive new constraints on the space-time distribution of global land and ocean N2O fluxes. Based on an ensemble of global surface measurements, we find that emissions are overestimated over Northern Hemisphere land areas and underestimated in the Southern Hemisphere. Assigning these biases to particular land or ocean regions is more difficult given the long lifetime of N2O. To quantitatively evaluate where the current N2O observing network provides local and regional emission constraints, we apply a new, efficient information content analysis technique involving radial basis functions. The technique yields optimal state vector dimensions for N2O source inversions, with model grid cells grouped in space and time according to the resolution that can actually be provided by the network of global observations. We then use these optimal state vectors in an analytical inversion to refine current top-down emission estimates.

  13. Chem Ed Compacts

    Science.gov (United States)

    Wolf, Walter A., Ed.

    1978-01-01

    Presents teaching notes on the topics of powers of ten notations, physical chemistry projects involving natural products, calorimetry, and solar energy, and learning organic chemistry by playing cards. (SL)

  14. ChemView

    Data.gov (United States)

    U.S. Environmental Protection Agency — Search tool developed to provide stakeholders access to various TSCA chemicals, and health and safety information. The tool also provides EPA assessments and actions...

  15. Chem Ed Compacts

    Science.gov (United States)

    Wolf, Walter A., Ed.

    1978-01-01

    Presents four simple laboratory procedures for: preparation of organometallic compounds, a realistic qualitative organic analysis project, a computer program to plot potentiometric titration curves, and preparation of stereoscopic transparencies. (SL)

  16. Elemental Chem Lab

    Science.gov (United States)

    Franco Mariscal, Antonio Joaquin

    2008-01-01

    This educative material uses the symbols of 45 elements to spell the names of 32 types of laboratory equipment usually found in chemical labs. This teaching material has been divided into three puzzles according to the type of the laboratory equipment: (i) glassware as reaction vessels or containers; (ii) glassware for measuring, addition or…

  17. Point-of-Care Healthcare Databases Are an Overall Asset to Clinicians, but Different Databases May Vary in Usefulness Based on Personal Preferences. A Review of: Chan, R. & Stieda, V. (2011. Evaluation of three point-of-care healthcare databases: BMJ Point-of-Care, Clin-eguide and Nursing Reference Centre. Health and Information Libraries Journal, 28(1, 50-58. doi: 10.1111/j.1471-1842.2010.00920.x

    Directory of Open Access Journals (Sweden)

    Carol D. Howe

    2011-01-01

    Full Text Available Objective – To evaluate the usefulness of three point-of-care healthcare databases (BMJ Point-of-Care, Clin-eguide, and Nursing Reference Centre in clinical practice.Design – A descriptive study analyzing questionnaire results.Setting – Hospitals within Alberta, Canada’s two largest health regions (at the time of this study, with a third health region submitting a small number of responses.Subjects – A total of 46 Alberta hospital personnel answered the questionnaire, including 19 clinicians, 7 administrators, 6 nurses, 1 librarian, 1 preceptor, and “some” project coordinators. Subjects were chosen using a non-probability sampling method.Methods – The researchers developed an online questionnaire consisting of 17 questions and posted it on the University of Calgary’s Health Sciences Library and the Health Knowledge Network websites. The questions, in general, asked respondents how easy the databases were to search and use, whether the database content answered their clinical questions, and whether they would recommend the databases for future purchase. Most questions required a response for each of the three databases. The researchers collected quantitative data by using a Likert scale from 1 to 5, with 5 being the most positive answer and 1 being the most negative. They collected qualitative data by asking open-ended questions.Main Results – With regard to ease of searching, BMJ Point-of-Care (BMJ received the greatest number of responses (71% at level 5. A smaller number of respondents (56% rated Nursing Reference Centre (NRC at level 5. Clin-eguide received 59% of the responses at level 5, but it also received the greatest number of responses at the next highest level (level 4. Respondents rated all three databases similarly with regard to levels 1 and 2.Regarding how easy the resources were to learn, most respondents rated all three databases as easy to learn (BMJ, 77%; Clin-eguide, 72%; and NRC, 68%. Very few respondents

  18. iNR-PhysChem: a sequence-based predictor for identifying nuclear receptors and their subfamilies via physical-chemical property matrix.

    Directory of Open Access Journals (Sweden)

    Xuan Xiao

    Full Text Available Nuclear receptors (NRs form a family of ligand-activated transcription factors that regulate a wide variety of biological processes, such as homeostasis, reproduction, development, and metabolism. Human genome contains 48 genes encoding NRs. These receptors have become one of the most important targets for therapeutic drug development. According to their different action mechanisms or functions, NRs have been classified into seven subfamilies. With the avalanche of protein sequences generated in the postgenomic age, we are facing the following challenging problems. Given an uncharacterized protein sequence, how can we identify whether it is a nuclear receptor? If it is, what subfamily it belongs to? To address these problems, we developed a predictor called iNR-PhysChem in which the protein samples were expressed by a novel mode of pseudo amino acid composition (PseAAC whose components were derived from a physical-chemical matrix via a series of auto-covariance and cross-covariance transformations. It was observed that the overall success rate achieved by iNR-PhysChem was over 98% in identifying NRs or non-NRs, and over 92% in identifying NRs among the following seven subfamilies: NR1--thyroid hormone like, NR2--HNF4-like, NR3--estrogen like, NR4--nerve growth factor IB-like, NR5--fushi tarazu-F1 like, NR6--germ cell nuclear factor like, and NR0--knirps like. These rates were derived by the jackknife tests on a stringent benchmark dataset in which none of protein sequences included has ≥60% pairwise sequence identity to any other in a same subset. As a user-friendly web-server, iNR-PhysChem is freely accessible to the public at either http://www.jci-bioinfo.cn/iNR-PhysChem or http://icpr.jci.edu.cn/bioinfo/iNR-PhysChem. Also a step-by-step guide is provided on how to use the web-server to get the desired results without the need to follow the complicated mathematics involved in developing the predictor. It is anticipated that iNR-PhysChem may

  19. Impact of various emission control schemes on air quality using WRF-Chem during APEC China 2014

    Science.gov (United States)

    Guo, Jianping; He, Jing; Liu, Hongli; Miao, Yucong; Liu, Huan; Zhai, Panmao

    2016-09-01

    Emission control measures have been implemented to make air quality good enough for Asia-Pacific Economic Cooperation (APEC) China 2014, which provides us with an ideal test-bed to determine how these measures affect air quality in Beijing and surrounding areas. Based on hourly observations at eight monitoring sites of Beijing, the concentrations of other primary atmospheric pollutants during APEC were found to have significantly lower magnitudes than those before APEC, with the exception of a higher O3 concentration. Overall, WRF/Chem reproduced the observed time series of PM2.5, PM10, NO2, CO, and O3 notably well. To investigate the impact of emission control measures on air quality on both local and regional scales, four emission control schemes were developed according to the locations where emission reduction had taken place; the corresponding simulations were subsequently run separately. Scheme S2 (emission control implemented in Beijing) resulted in reductions of 22%, 24%, 10% and 22% for the concentrations of PM2.5, PM10, NO2 and CO, respectively, compared with 14%, 14%, 8%, and 13% for scheme S3 (emission controls implemented from outside of Beijing). This finding indicates that the local emission reduction in Beijing contributes more to the improved air quality in Beijing during APEC China 2014 than does the emission reduction from outside of Beijing. In terms of the impact on the regional scale, the real emission control scheme led to significant reduction of PM2.5 throughout the whole domain. Although the regional impact cannot be completely ignored, both emission reduction measures implemented in Beijing and those implemented outside of Beijing favor greater reduction in PM2.5 in the domains where measurements are presumably taken, as compared with other domains. Therefore, to improve the air quality in Beijing, more coordinated efforts should be made, particularly in the aspect of more stringent reduction and control strategies on pollutant emission

  20. Sensitivity of Simulated Convection-Driven Stratosphere-Troposphere Exchange in WRF-Chem to Chosen Model Parameterizations

    Science.gov (United States)

    Phoenix, D. B.; Homeyer, C. R.

    2016-12-01

    Tropopause-penetrating convection is capable of rapidly transporting air from the lower troposphere to the upper troposphere and lower stratosphere (UTLS). Since the vertical redistribution of gases in the atmosphere by convection can have important impacts on the chemistry of the UTLS, the radiative budget, and climate, it has become a recent focus of observational and modeling studies. Despite being otherwise limited in space and time, recent aircraft observations from field campaigns such as the Deep Convective Clouds and Chemistry (DC3) experiment have provided new high-resolution observations of convective transport. Modeling studies, on the other hand, offer the advantage of providing output related to the physical, dynamical, and chemical characteristics of storms and their environments at fine spatial and temporal scales. Since these characteristics of simulated convection depend on the chosen model design, we examine the sensitivity of simulated convective transport to the choice of physical and chemical parameterizations in the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem) for several DC3 cases in this study. In particular, we conduct sensitivity tests for the choice of 1) bulk microphysics parameterization, 2) planetary boundary layer parameterization, and 3) chemical mechanism. Model output is evaluated using ground-based radar observations of each storm and in situ trace gas observations from two aircraft operated during the DC3 experiment. Model results show measurable sensitivity of the physical characteristics of a storm and the transport of water vapor and additional trace gases into the UTLS to the choice of microphysics parameterization. The physical characteristics of the storm and transport of insoluble trace gases are largely insensitive to choice of PBL scheme and chemical mechanism, though several soluble trace gases (e.g., SO2, CH2O, NH3) exhibit some measurable sensitivity.

  1. Wet scavenging of soluble gases in DC3 deep convective storms using WRF-Chem simulations and aircraft observations

    Science.gov (United States)

    Bela, Megan M.; Barth, Mary C.; Toon, Owen B.; Fried, Alan; Homeyer, Cameron R.; Morrison, Hugh; Cummings, Kristin A.; Li, Yunyao; Pickering, Kenneth E.; Allen, Dale J.; Yang, Qing; Wennberg, Paul O.; Crounse, John D.; St. Clair, Jason M.; Teng, Alex P.; O'Sullivan, Daniel; Huey, L. Gregory; Chen, Dexian; Liu, Xiaoxi; Blake, Donald R.; Blake, Nicola J.; Apel, Eric C.; Hornbrook, Rebecca S.; Flocke, Frank; Campos, Teresa; Diskin, Glenn

    2016-04-01

    We examine wet scavenging of soluble trace gases in storms observed during the Deep Convective Clouds and Chemistry (DC3) field campaign. We conduct high-resolution simulations with the Weather Research and Forecasting model with Chemistry (WRF-Chem) of a severe storm in Oklahoma. The model represents well the storm location, size, and structure as compared with Next Generation Weather Radar reflectivity, and simulated CO transport is consistent with aircraft observations. Scavenging efficiencies (SEs) between inflow and outflow of soluble species are calculated from aircraft measurements and model simulations. Using a simple wet scavenging scheme, we simulate the SE of each soluble species within the error bars of the observations. The simulated SEs of all species except nitric acid (HNO3) are highly sensitive to the values specified for the fractions retained in ice when cloud water freezes. To reproduce the observations, we must assume zero ice retention for formaldehyde (CH2O) and hydrogen peroxide (H2O2) and complete retention for methyl hydrogen peroxide (CH3OOH) and sulfur dioxide (SO2), likely to compensate for the lack of aqueous chemistry in the model. We then compare scavenging efficiencies among storms that formed in Alabama and northeast Colorado and the Oklahoma storm. Significant differences in SEs are seen among storms and species. More scavenging of HNO3 and less removal of CH3OOH are seen in storms with higher maximum flash rates, an indication of more graupel mass. Graupel is associated with mixed-phase scavenging and lightning production of nitrogen oxides (NOx), processes that may explain the observed differences in HNO3 and CH3OOH scavenging.

  2. /Cu-Al System

    Science.gov (United States)

    Kish, Orel; Froumin, Natalya; Aizenshtein, Michael; Frage, Nachum

    2014-05-01

    Wettability and interfacial interaction of the Ta2O5/Cu-Al system were studied. Pure Cu does not wet the Ta2O5 substrate, and improved spreading is achieved when relatively a high fraction of the active element (~40 at.% Al) was added. The Al2O3 and AlTaO4 phases were observed at the Ta2O5/Cu-Al interface. A thermodynamic evaluation allowed us to suggest that the lack of wetting bellow 40 at.% Al is due to the presence of a native oxide, which covers the drop. The conditions of the native oxide decomposition and the formation of the volatile Al2O suboxide strongly depend on the vacuum level during sessile drop experiments and the composition of the Cu-Al alloy. In our case, Al contents greater than 40% provides thermodynamic conditions for the formation of Al2O (as a result of Al reaction with Al2O3) and the drop spreading. It was suggested that the final contact angle in the Ta2O5/Cu-Al system (50°) is determined by Ta adsorption on the newly formed alumina interlayer.

  3. Amyotrophic Lateral Sclerosis (ALS)

    Science.gov (United States)

    ... ALS Neurons' broken machinery piles up in ALS Esclerosis Lateral Amiotrófica Dormant viral genes may awaken to ... Dementia Information Page Multifocal Motor Neuropathy Information Page Multiple Sclerosis Information Page Muscular Dystrophy Information Page Myasthenia ...

  4. Aussprache als motorische Fertigkeit

    DEFF Research Database (Denmark)

    Bonner, Maria

    2013-01-01

    Authentische Aussprache gilt im Fremdsprachenunterricht als schwer erreichbares Ziel, fremdsprachlicher Akzent wird als nahezu unvermeidbar gesehen. Weder die Hypothese einer kritischen Periode für den Erwerb einer authentischen Aussprache noch das Konzept der Fossilierung im Sprachlernprozess...

  5. Comparison of near-surface CO from multispectral measurements from MOPITT with WRF-Chem simulations using emissions inventory for the Beijing 2008 Olympics

    Science.gov (United States)

    Worden, H. M.; Cheng, Y.; Pfister, G.; Carmichael, G.; Deeter, M. N.; Edwards, D. P.; Gille, J. C.; Zhang, Q.; Streets, D. G.

    2010-12-01

    We present initial comparisons of MOPITT multispectral (TIR + NIR) CO measurements with WRF-Chem simulations for the Beijing Olympics in August 2008. The Chinese government made a significant effort to improve air quality during the Olympics by controlling pollution emissions around Beijing before and during Olympics. A new emissions inventory has been created to account for these controls and implemented in WRF-chem. The inventory is specific for pollution sectors such as power, industry, transport and domestic, with corresponding emission factors. By comparing to the MOPITT data, we can test the model predictions for CO and derive improved emissions estimates, then potentially use the emission factors to infer the corresponding reduction in CO2 emissions during the Olympics.

  6. Assimilating compact phase space retrievals of atmospheric composition with WRF-Chem/DART: a regional chemical transport/ensemble Kalman filter data assimilation system

    Science.gov (United States)

    Mizzi, Arthur P.; Arellano, Avelino F., Jr.; Edwards, David P.; Anderson, Jeffrey L.; Pfister, Gabriele G.

    2016-03-01

    This paper introduces the Weather Research and Forecasting Model with chemistry/Data Assimilation Research Testbed (WRF-Chem/DART) chemical transport forecasting/data assimilation system together with the assimilation of compact phase space retrievals of satellite-derived atmospheric composition products. WRF-Chem is a state-of-the-art chemical transport model. DART is a flexible software environment for researching ensemble data assimilation with different assimilation and forecast model options. DART's primary assimilation tool is the ensemble adjustment Kalman filter. WRF-Chem/DART is applied to the assimilation of Terra/Measurement of Pollution in the Troposphere (MOPITT) carbon monoxide (CO) trace gas retrieval profiles. Those CO observations are first assimilated as quasi-optimal retrievals (QORs). Our results show that assimilation of the CO retrievals (i) reduced WRF-Chem's CO bias in retrieval and state space, and (ii) improved the CO forecast skill by reducing the Root Mean Square Error (RMSE) and increasing the Coefficient of Determination (R2). Those CO forecast improvements were significant at the 95 % level. Trace gas retrieval data sets contain (i) large amounts of data with limited information content per observation, (ii) error covariance cross-correlations, and (iii) contributions from the retrieval prior profile that should be removed before assimilation. Those characteristics present challenges to the assimilation of retrievals. This paper addresses those challenges by introducing the assimilation of compact phase space retrievals (CPSRs). CPSRs are obtained by preprocessing retrieval data sets with an algorithm that (i) compresses the retrieval data, (ii) diagonalizes the error covariance, and (iii) removes the retrieval prior profile contribution. Most modern ensemble assimilation algorithms can efficiently assimilate CPSRs. Our results show that assimilation of MOPITT CO CPSRs reduced the number of observations (and assimilation computation

  7. Chemical effects in 11-year solar cycle simulations with the Freie Universität Berlin Climate Middle Atmosphere Model with online chemistry (FUB-CMAM-CHEM)

    OpenAIRE

    Langematz, Ulrike; Grenfell, J. Lee; Matthes, Katja; Mieth, Peter; Kunze, Markus; Steil, Benedikt; Brühl, Christoph

    2005-01-01

    The impact of 11-year solar cycle variations on stratospheric ozone (O3) is studied with the Freie Universität Berlin Climate Middle Atmosphere Model with interactive chemistry (FUB-CMAM-CHEM). To consider the effect of variations in charged particle precipitation we included an idealized NO x source in the upper mesosphere representing relativistic electron precipitation (REP). Our results suggest that the NO x source by particles and its transport from the mesosphere to the stratosphe...

  8. Note: Derivation of two-photon circular dichroism - Addendum to "two-photon circular dichroism" [J. Chem. Phys. 62, 1006 (1975)

    OpenAIRE

    Friese, Daniel Henrik

    2015-01-01

    Published version, also available at http://dx.doi.org/10.1063/1.4930017 This addendum shows the detailed derivation of the fundamental equations for two-photon circular dichroism which are given in a very condensed form in the original publication [I. Tinoco, J. Chem. Phys. 62, 1006 (1975)]. In addition, some minor errors are corrected and some of the derivations in the original publication are commented.

  9. Ajayi et al (24).cdr

    African Journals Online (AJOL)

    Timothy Ademakinwa

    Pain was induced by 0.6% acetic acid in high fat diet-manipulated, alloxan- .... Analgesic Potential of Certain Traditional African Herbal Extracts in High Fat Diet ..... Food. Analyt. Chem.NY: John Wiley and Sons. Unit F1.2. Hendershot L. C. and ...

  10. Implementation of aerosol assimilation in Gridpoint Statistical Interpolation (v. 3.2) and WRF-Chem (v. 3.4.1)

    Science.gov (United States)

    Pagowski, M.; Liu, Z.; Grell, G. A.; Hu, M.; Lin, H.-C.; Schwartz, C. S.

    2014-08-01

    Gridpoint Statistical Interpolation (GSI) is an assimilation tool that is used at the National Centers for Environmental Prediction (NCEP) in operational weather forecasting in the USA. In this article, we describe implementation of an extension to the GSI for assimilating surface measurements of PM2.5, PM10, and MODIS aerosol optical depth at 550 nm with WRF-Chem (Weather Research and Forecasting model coupled with Chemistry). We also present illustrative results. In the past, the aerosol assimilation system has been employed to issue daily PM2.5 forecasts at NOAA/ESRL (Earth System Research Laboratory) and, we believe, it is well tested and mature enough to be made available for wider use. We provide a package that, in addition to augmented GSI, consists of software for calculating background error covariance statistics and for converting in situ and satellite data to BUFR (Binary Universal Form for the Representation of meteorological data) format, and sample input files for an assimilation exercise. Thanks to flexibility in the GSI and coupled meteorology-chemistry of WRF-Chem, assimilating aerosol observations can be carried out simultaneously with meteorological data assimilation. Both GSI and WRF-Chem are well documented with user guides available online. This article is primarily intended to be a technical note on the implementation of the aerosol assimilation. Its purpose is also to provide guidance for prospective users of the computer code. Scientific aspects of aerosol assimilation are also briefly discussed.

  11. Implementation of aerosol assimilation in Gridpoint Statistical Interpolation v. 3.2 and WRF-Chem v. 4.3.1

    Science.gov (United States)

    Pagowski, M.; Liu, Z.; Grell, G. A.; Hu, M.; Lin, H.-C.; Schwartz, C. S.

    2014-04-01

    Gridpoint Statistical Interpolation (GSI) is an assimilation tool that is used at the National Centers for Environmental Prediction in operational weather forecasting. In this article we describe implementation of an extension to the GSI for assimilating surface measurements of PM2.5, PM10, and MODIS Aerosol Optical Depth at 550 nm with WRF-Chem. We also present illustrations of the results. In the past the aerosol assimilation system has been employed to issue daily PM2.5 forecasts at NOAA/ESRL and, in our belief, is well tested and mature enough to make available for wider use. We provide a package that, in addition to augmented GSI, consists of software for calculating background error covariance statistics and for converting in-situ and satellite data to BUFR format, plus sample input files for an assimilation exercise. Thanks to flexibility in the GSI and coupled meteorology-chemistry of WRF-Chem, assimilating aerosol observations can be carried out simultaneously with meteorological data assimilation. Both GSI and WRF-Chem are well documented with user guides available on-line. This article is primarily intended as a technical note on the implementation of the aerosol assimilation. Its purpose is also to provide guidance for prospective users of the computer code. Limited space is devoted to scientific aspects of aerosol assimilation.

  12. DECADE Web Portal: Integrating MaGa, EarthChem and GVP Will Further Our Knowledge on Earth Degassing

    Science.gov (United States)

    Cardellini, C.; Frigeri, A.; Lehnert, K. A.; Ash, J.; McCormick, B.; Chiodini, G.; Fischer, T. P.; Cottrell, E.

    2014-12-01

    The release of gases from the Earth's interior to the exosphere takes place in both volcanic and non-volcanic areas of the planet. Fully understanding this complex process requires the integration of geochemical, petrological and volcanological data. At present, major online data repositories relevant to studies of degassing are not linked and interoperable. We are developing interoperability between three of those, which will support more powerful synoptic studies of degassing. The three data systems that will make their data accessible via the DECADE portal are: (1) the Smithsonian Institution's Global Volcanism Program database (GVP) of volcanic activity data, (2) EarthChem databases for geochemical and geochronological data of rocks and melt inclusions, and (3) the MaGa database (Mapping Gas emissions) which contains compositional and flux data of gases released at volcanic and non-volcanic degassing sites. These databases are developed and maintained by institutions or groups of experts in a specific field, and data are archived in formats specific to these databases. In the framework of the Deep Earth Carbon Degassing (DECADE) initiative of the Deep Carbon Observatory (DCO), we are developing a web portal that will create a powerful search engine of these databases from a single entry point. The portal will return comprehensive multi-component datasets, based on the search criteria selected by the user. For example, a single geographic or temporal search will return data relating to compositions of emitted gases and erupted products, the age of the erupted products, and coincident activity at the volcano. The development of this level of capability for the DECADE Portal requires complete synergy between these databases, including availability of standard-based web services (WMS, WFS) at all data systems. Data and metadata can thus be extracted from each system without interfering with each database's local schema or being replicated to achieve integration at

  13. Long distance observations with the ChemCam Remote Micro-Imager: Eroded Mount Sharp deposits on Gale Crater floor?

    Science.gov (United States)

    Newsom, Horton; Gasnault, Olivier; Le Mouélic, Stéphane; Mangold, Nicolas; Le Deit, Laetitia; Wiens, Roger; Anderson, Ryan; Herkenhoff, Ken; Johnson, Jeffrey R.; Bridges, Nathan; Grotzinger, John P.; Gupta, Sanjeev; Jacob, Samantha; MSL Science Team

    2016-10-01

    Curiosity's ChemCam includes a Remote Micro-Imager (RMI) to provide context for the laser pits, to obtain long-range images, and for passive reflectance spectra (400-840 nm). Use of the RMI has been enhanced by a new autofocus algorithm using onboard analysis of RMI images. The RMI has the finest pixel scale on the rover with 19.6 μrad/pixel (1024x1024 grayscale), compared to Mastcam M100 color images (74 μrad/pixel). The pixel scale for RMI images is ~2 cm at 1 km, and ~26 cm at 12 km, beyond which HiRISE orbital resolution (25 cm/pixel) is better. Note: useful resolution of geological features requires 3-5 pixels. A major question for Gale Crater (age 3.6 BY), is whether the presently truncated deposits on Mt. Sharp originally extended across the crater floor, prior to the deposition of Peace Vallis and other fans at 3.2 BY? HiRISE imagery shows early, partly eroded deposits in the vicinity of the Peace Vallis fan, but the materials could have been impact related. Long distance RMI images of the deposits, however, confirm the presence of eroded buttes with at least 8-10 horizontal layers (0.8-1.6 m thick) in one example, consistent with a sedimentary origin. The layered buttes rise as much as 12 meters above the surrounding deposits. The later deposits embay the lower portions of the buttes and are probably a phase of the later Peace Vallis fan. The RMI images show the presence of blocks in this fan unit of about 50-80 cm, consistent with an enhanced retention of craters that has been noted for this unit. Another RMI observation just above the Peace Vallis channel shows an eroded bench or series of layered hills at the same level, that could also indicate early sediment deposits prior to Peace Vallis fan. Conclusions - The RMI images (and HiRISE images of other crater floor deposits) suggest at least some deposits possibly related to Mt. Sharp were present on the crater floor near the Peace Vallis fan and now are highly eroded, but their original thickness is

  14. Constraining Black Carbon Aerosol over Asia using OMI Aerosol Absorption Optical Depth and the Adjoint of GEOS-Chem

    Science.gov (United States)

    Zhang, Li; Henze, David K.; Grell, Georg A.; Carmichael. Gregory R.; Bousserez, Nicolas; Zhang, Qiang; Torres, Omar; Ahn, Changwoo; Lu, Zifeng; Cao, Junji; Mao, Yuhao

    2015-01-01

    Accurate estimates of the emissions and distribution of black carbon (BC) in the region referred to here as Southeastern Asia (70degE-l50degE, 11degS-55degN) are critical to studies of the atmospheric environment and climate change. Analysis of modeled BC concentrations compared to in situ observations indicates levels are underestimated over most of Southeast Asia when using any of four different emission inventories. We thus attempt to reduce uncertainties in BC emissions and improve BC model simulations by developing top-down, spatially resolved, estimates of BC emissions through assimilation of OMI observations of aerosol absorption optical depth (AAOD) with the GEOS-Chem model and its adjoint for April and October of 2006. Overwhelming enhancements, up to 500%, in anthropogenic BC emissions are shown after optimization over broad areas of Southeast Asia in April. In October, the optimization of anthropogenic emissions yields a slight reduction (1-5%) over India and parts of southern China, while emissions increase by 10-50% over eastern China. Observational data from in situ measurements and AERONET observations are used to evaluate the BC inversions and assess the bias between OMI and AERONET AAOD. Low biases in BC concentrations are improved or corrected in most eastern and central sites over China after optimization, while the constrained model still underestimates concentrations in Indian sites in both April and October, possibly as a. consequence of low prior emissions. Model resolution errors may contribute up to a factor of 2.5 to the underestimate of surface BC concentrations over northern India. We also compare the optimized results using different anthropogenic emission inventories and discuss the sensitivity of top-down constraints on anthropogenic emissions with respect to biomass burning emissions. In addition, the impacts of brown carbon, the formulation of the observation operator, and different a priori constraints on the optimization are

  15. Simulating air quality in the Netherlands with WRF-Chem 3.8.1 at high resolution

    Science.gov (United States)

    Hilboll, Andreas; Kuenen, Jeroen; Denier van der Gon, Hugo; Vrekoussis, Mihalis

    2017-04-01

    Air pollution is the single most important environmental hazard for public health. Especially nitrogen dioxide (NO(2)) plays a key role in air quality research, both due to its immediate importance for the production of tropospheric ozone and acid rain, and as a general indicator of fossil fuel burning. To improve the quality and reproducibility of measurements of NO(2) vertical distribution from MAX-DOAS instruments, the CINDI-2 campaign was held in Cabauw (NL) in September 2016, featuring instruments from many of the leading atmospheric research institutions in the world. The measurement site in Cabauw is located in a rather rural region, surrounded by several major pollution centers (Utrecht, Rotterdam, Amsterdam). Since the instruments measure in several azimuthal directions, the measurements are able to provide information about the high spatial and temporal variability in pollutant concentrations, caused by both the spatial heterogeneity of emissions and meteorological conditions. When using air quality models in the analysis of the measured data to identify pollution sources, this mandates high spatial resolution in order to resolve the expected fine spatial structure in NO(2) concentrations. In spite of constant advances in computing power, this remains a challenge, mostly due to the uncertainties and large spatial heterogeneity of emissions and the need to parameterize small-scale processes. In this study, we use the most recent version 3.8.1 of the Weather Research and Forecasting Model with Chemistry (WRF-Chem) to simulate air pollutant concentrations over the Netherlands, to facilitate the analysis of the CINDI-2 NO(2}) measurements. The model setup contains three nested domains with horizontal resolutions of 15, 3, and 1 km. Anthropogenic emissions are taken from the TNO-MACC III inventory and, where available, from the Dutch Pollutant Release and Transfer Register (Emissieregistratie), at a spatial resolution of 7 and 1 km, respectively. We use the

  16. Simulation of atmospheric N2O with GEOS-Chem and its adjoint: evaluation of observational constraints

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    K. C. Wells

    2015-07-01

    Full Text Available We describe a new 4D-Var inversion framework for N2O based on the GEOS-Chem chemical transport model and its adjoint, and apply this framework in a series of observing system simulation experiments to assess how well N2O sources and sinks can be constrained by the current global observing network. The employed measurement ensemble includes approximately weekly and quasi-continuous N2O measurements (hourly averages used from several long-term monitoring networks, N2O measurements collected from discrete air samples aboard a commercial aircraft (CARIBIC, and quasi-continuous measurements from an airborne pole-to-pole sampling campaign (HIPPO. For a two-year inversion, we find that the surface and HIPPO observations can accurately resolve a uniform bias in emissions during the first year; CARIBIC data provide a somewhat weaker constraint. Variable emission errors are much more difficult to resolve given the long lifetime of N2O, and major parts of the world lack significant constraints on the seasonal cycle of fluxes. Current observations can largely correct a global bias in the stratospheric sink of N2O if emissions are known, but do not provide information on the temporal and spatial distribution of the sink. However, for the more realistic scenario where source and sink are both uncertain, we find that simultaneously optimizing both would require unrealistically small errors in model transport. Regardless, a bias in the magnitude of the N2O sink would not affect the a posteriori N2O emissions for the two-year timescale used here, given realistic initial conditions, due to the timescale required for stratosphere–troposphere exchange (STE. The same does not apply to model errors in the rate of STE itself, which we show exerts a larger influence on the tropospheric burden of N2O than does the chemical loss rate over short (2O emissions. There, averaging kernels are highly smeared spatially and extend even to the midlatitudes, so that tropical

  17. Coupling aerosol-cloud-radiative processes in the WRF-Chem model: investigating the radiative impact of elevated point sources

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    E. G. Chapman

    2008-08-01

    Full Text Available The local and regional influence of elevated point sources on summertime aerosol forcing and cloud-aerosol interactions in northeastern North America was investigated using the WRF-Chem community model. The direct effects of aerosols on incoming solar radiation were simulated using existing modules to relate aerosol sizes and chemical composition to aerosol optical properties. Indirect effects were simulated by adding a prognostic treatment of cloud droplet number and adding modules that activate aerosol particles to form cloud droplets, simulate aqueous-phase chemistry, and tie a two-moment treatment of cloud water (cloud water mass and cloud droplet number to an existing radiation scheme. Fully interactive feedbacks thus were created within the modified model, with aerosols affecting cloud droplet number and cloud radiative properties, and clouds altering aerosol size and composition via aqueous processes, wet scavenging, and gas-phase-related photolytic processes. Comparisons of a baseline simulation with observations show that the model captured the general temporal cycle of aerosol optical depths (AODs and produced clouds of comparable thickness to observations at approximately the proper times and places. The model overpredicted SO2 mixing ratios and PM2.5 mass, but reproduced the range of observed SO2 to sulfate aerosol ratios, suggesting that atmospheric oxidation processes leading to aerosol sulfate formation are captured in the model. The baseline simulation was compared to a sensitivity simulation in which all emissions at model levels above the surface layer were set to zero, thus removing stack emissions. Instantaneous, site-specific differences for aerosol and cloud related properties between the two simulations could be quite large, as removing above-surface emission sources influenced when and where clouds formed within the modeling domain. When summed spatially over the finest resolution model

  18. Simulation of Mexico City plumes during the MIRAGE-Mex field campaign using the WRF-Chem model

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    X. Tie

    2009-07-01

    Full Text Available The quantification of tropospheric O3 production in the downwind of the Mexico City plume is a major objective of the MIRAGE-Mex field campaign. We used a regional chemistry-transport model (WRF-Chem to predict the distribution of O3 and its precursors in Mexico City and the surrounding region during March 2006, and compared the model with in-situ aircraft measurements of O3, CO, VOCs, NOx, and NOy concentrations. The comparison shows that the model is capable of capturing the timing and location of the measured city plumes, and the calculated variability along the flights is generally consistent with the measured results, showing a rapid increase in O3 and its precursors when city plumes are detected. However, there are some notable differences between the calculated and measured values, suggesting that, during transport from the surface of the city to the outflow plume, ozone mixing ratios are underestimated by about 0–25% during different flights. The calculated O3-NOx, O3-CO, and O3-NOz correlations generally agree with the measured values, and the analyses of these correlations suggest that photochemical O3 production continues in the plume downwind of the city (aged plume, adding to the O3 already produced in the city and exported with the plume. The model is also used to quantify the contributions to OH reactivity from various compounds in the aged plume. This analysis suggests that oxygenated organics (OVOCs have the highest OH reactivity and play important roles for the O3 production in the aging plume. Furthermore, O3 production per NOx molecule consumed (O3 production efficiency is more efficient in the aged plume than in the young plume near the city. The major contributor to the high O3 production efficiency in the aged plume is the

  19. Simulation of Mexico City plumes during the MIRAGE-Mex field campaign using the WRF-Chem model

    Directory of Open Access Journals (Sweden)

    X. Tie

    2009-04-01

    Full Text Available The quantification of tropospheric O3 production in the Mexico City outflow is a major objective of the MIRAGE-Mex field campaign. We used a regional chemistry-transport model (WRF-Chem to predict the distribution of O3 and its precursors in Mexico City and the surrounding region during March 2006, and compared with in-situ aircraft measurement of O3, CO, VOCs, NOx, and NOy concentrations. The comparison shows that the model is capable of capturing the timing/location of the measured city plumes, and the calculated variability along the flights is generally consistent with the measured results, showing a rapid enhancement of O3 and its precursors when city plumes are detected. However, there are some notable differences between the calculated and measured values, suggesting that, during transport from the surface of the city to the outflow plume, pollution levels are underestimated by about 0–25% during different flights. The calculated O3-NOx, O3-CO, and O3-NOz correlations generally agree with the measured values, and the analysis of these correlations suggest that photochemical O3 production continues in the plume downwind of the city (aged plume, adding to the O3 already produced in the city and exported with the plume. The model is also used to quantify the contributions to OH reactivity from various compounds in the aged plume. This analysis suggests that oxygenated organics (OVOCs have the highest OH reactivity and play important roles for the O3 production in the aging plume. Furthermore, O3 production per NOx molecule consumed (O3 production efficiency is more efficient in the aged plume than in the young plume near the city. The major contributor to the high O3 production efficiency in the aged plume is the reaction RO2+NO. By

  20. Constraints on ship NOx emissions in Europe using GEOS-Chem and OMI satellite NO2 observations

    Directory of Open Access Journals (Sweden)

    G. C. M. Vinken

    2013-07-01

    Full Text Available We present a top-down ship NOx emission inventory for the Baltic Sea, North Sea, Bay of Biscay and Mediterranean Sea, based on satellite observed tropospheric NO2 columns of the Ozone Monitoring Instrument (OMI for 2005–2006. We improved the representation of ship emissions in the GEOS-Chem chemistry transport model, and compared simulated NO2 columns to consistent satellite observations. Relative differences between simulated and observed NO2 columns have been used to constrain ship emissions in four European seas (Baltic Sea, North Sea, Bay of Biscay and Mediterranean Sea. The constrained ship tracks account for 39% of total top-down European ship NOx emissions, which amounts to 0.96 Tg N for 2005, and 1.0 Tg N for 2006 (11–15% lower than the bottom-up EMEP ship emission inventory. Our results indicate that EMEP emissions in the Mediterranean Sea are too high (by 60% and misplaced by up to 150 km, which can have important consequences for local air quality simulations. In the North Sea, our top-down emissions amount to 0.05 Tg N for 2005 (35% lower than EMEP. Increased top-down emissions were found for the Baltic Sea and Bay of Biscay, with emission totals of 0.05 Tg N (131% higher than EMEP and 0.08 Tg N for 2005 (128% higher than EMEP, respectively. Our study explicitly accounts for the (non-linear sensitivity of satellite retrievals to changes in the a priori NO2 profiles. Although the effect of this sensitivity might be minor for small emission increments, our findings stress the need for consistent information in satellite retrieval and model, as satellite observations are never fully independent of model information (i.e. assumptions on vertical NO2 profiles. Our study provides for the first time a space-based top-down ship NOx emission inventory, and can serve as a framework for future studies to constrain ship emissions using satellite NO2 observations in other seas.

  1. Four-dimensional variational inversion of black carbon emissions during ARCTAS-CARB with WRFDA-Chem

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    J. J. Guerrette

    2017-06-01

    Full Text Available Biomass burning emissions of atmospheric aerosols, including black carbon, are growing due to increased global drought, and comprise a large source of uncertainty in regional climate and air quality studies. We develop and apply new incremental four-dimensional variational (4D-Var capabilities in WRFDA-Chem to find optimal spatially and temporally distributed biomass burning (BB and anthropogenic black carbon (BC aerosol emissions. The constraints are provided by aircraft BC concentrations from the Arctic Research of the Composition of the Troposphere from Aircraft and Satellites in collaboration with the California Air Resources Board (ARCTAS-CARB field campaign and surface BC concentrations from the Interagency Monitoring of PROtected Visual Environment (IMPROVE network on 22, 23, and 24 June 2008. We consider three BB inventories, including Fire INventory from NCAR (FINN v1.0 and v1.5 and Quick Fire Emissions Database (QFED v2.4r8. On 22 June, aircraft observations are able to reduce the spread between a customized QFED inventory and FINNv1.0 from a factor of 3. 5 ( × 3. 5 to only × 2. 1. On 23 and 24 June, the spread is reduced from × 3. 4 to × 1. 4. The posterior corrections to emissions are heterogeneous in time and space, and exhibit similar spatial patterns of sign for both inventories. The posterior diurnal BB patterns indicate that multiple daily emission peaks might be warranted in specific regions of California. The US EPA's 2005 National Emissions Inventory (NEI05 is used as the anthropogenic prior. On 23 and 24 June, the coastal California posterior is reduced by × 2, where highway sources dominate, while inland sources are increased near Barstow by × 5. Relative BB emission variances are reduced from the prior by up to 35 % in grid cells close to aircraft flight paths and by up to 60 % for fires near surface measurements. Anthropogenic variance reduction is as high as 40 % and is similarly

  2. Four-dimensional variational inversion of black carbon emissions during ARCTAS-CARB with WRFDA-Chem

    Science.gov (United States)

    Guerrette, Jonathan J.; Henze, Daven K.

    2017-06-01

    Biomass burning emissions of atmospheric aerosols, including black carbon, are growing due to increased global drought, and comprise a large source of uncertainty in regional climate and air quality studies. We develop and apply new incremental four-dimensional variational (4D-Var) capabilities in WRFDA-Chem to find optimal spatially and temporally distributed biomass burning (BB) and anthropogenic black carbon (BC) aerosol emissions. The constraints are provided by aircraft BC concentrations from the Arctic Research of the Composition of the Troposphere from Aircraft and Satellites in collaboration with the California Air Resources Board (ARCTAS-CARB) field campaign and surface BC concentrations from the Interagency Monitoring of PROtected Visual Environment (IMPROVE) network on 22, 23, and 24 June 2008. We consider three BB inventories, including Fire INventory from NCAR (FINN) v1.0 and v1.5 and Quick Fire Emissions Database (QFED) v2.4r8. On 22 June, aircraft observations are able to reduce the spread between a customized QFED inventory and FINNv1.0 from a factor of 3. 5 ( × 3. 5) to only × 2. 1. On 23 and 24 June, the spread is reduced from × 3. 4 to × 1. 4. The posterior corrections to emissions are heterogeneous in time and space, and exhibit similar spatial patterns of sign for both inventories. The posterior diurnal BB patterns indicate that multiple daily emission peaks might be warranted in specific regions of California. The US EPA's 2005 National Emissions Inventory (NEI05) is used as the anthropogenic prior. On 23 and 24 June, the coastal California posterior is reduced by × 2, where highway sources dominate, while inland sources are increased near Barstow by × 5. Relative BB emission variances are reduced from the prior by up to 35 % in grid cells close to aircraft flight paths and by up to 60 % for fires near surface measurements. Anthropogenic variance reduction is as high as 40 % and is similarly limited to sources close to observations. We

  3. Atmospheric composition in the Eastern Mediterranean: Influence of biomass burning during summertime using the WRF-Chem model

    Science.gov (United States)

    Bossioli, E.; Tombrou, M.; Kalogiros, J.; Allan, J.; Bacak, A.; Bezantakos, S.; Biskos, G.; Coe, H.; Jones, B. T.; Kouvarakis, G.; Mihalopoulos, N.; Percival, C. J.

    2016-05-01

    The composition of the atmosphere over the Aegean Sea (AS) during an 'Etesian' outbreak under the influence of biomass burning (BB) activity is investigated. Simulations with the fully coupled WRF-Chem model during the Aegean-GAME campaign (29/8-9/9/2011) are used to examine the BB effect over the region. Two distinct Etesian flow patterns characterized by different transport conditions are analysed. The influence of the off-line calculated BB emissions on the atmospheric chemical composition over the AS under these conditions is estimated. In addition, sensitivity runs are used to examine the influence of the biogenic emissions calculated on-line and the realistic representation of the stratosphere-troposphere exchange processes are investigated through the time-varying chemical boundary conditions from the MOZART global chemical transport model. The horizontal and vertical distributions of gaseous and aerosol species are simulated under long-range transport conditions and interpreted in relation to the evolution of the Planetary Boundary Layer (PBL). In the case of a weaker synoptic system (medium-range transport conditions), even a small variability of meteorological parameters in limited areas become critical for the spatial distribution of gases and aerosols. The BB activity increases O3, PM2.5 and organic matter concentrations up to 5.5 ppb, 5.8 μg m-3 and 3.3 μg m-3, respectively. The spatial extent of the simulated BB plumes is further examined by comparison with airborne measurements of hydrogen cyanide (HCN). The estimated effect of biogenic emissions on O3 and PM2.5 concentrations is either positive or negative (±6 ppb for O3 and up to ± 1 μg m-3 for PM2.5) depending on the emission algorithm employed. The realistic representation of the chemical boundary conditions reproduces an observed layer rich in O3 above 4 km, but also increases O3 concentrations inside the PBL by up to 40%.

  4. Comparison of Mixed Layer Heights from Airborne High Spectral Resolution Lidar, Ground-based Measurements, and the WRP-Chem Model during CalNex and CARES

    Energy Technology Data Exchange (ETDEWEB)

    Scarino, Amy Jo; Obland, Michael; Fast, Jerome D.; Burton, S. P.; Ferrare, R. A.; Hostetler, Chris A.; Berg, Larry K.; Lefer, Barry; Haman, C.; Hair, John; Rogers, Ray; Butler, Carolyn; Cook, A. L.; Harper, David

    2014-06-05

    The California Research at the Nexus of Air Quality and Climate Change (CalNex) and Carbonaceous Aerosol and Radiative Effects Study (CARES) field campaigns during May and June 2010 provided a data set appropriate for studying characteristics of the planetary boundary layer (PBL). The NASA Langley Research Center (LaRC) airborne High Spectral Resolution Lidar (HSRL) was deployed to California onboard the NASA LaRC B-200 aircraft to aid incharacterizing aerosol properties during these two field campaigns. Measurements of aerosol extinction (532 nm), backscatter (532 and 1064 nm), and depolarization (532 and 1064 nm) profiles during 31 flights, many in coordination with other research aircraft and ground sites, constitute a diverse data set for use in characterizing the spatial and temporal distribution of aerosols, as well as the depth and variability of the daytime mixed layer (ML), which is a subset within the PBL. This work illustrates the temporal and spatial variability of the ML in the vicinity of Los Angeles and Sacramento, CA. ML heights derived from HSRL measurements are compared to PBL heights derived from radiosonde profiles, ML heights measured from ceilometers, and simulated PBL heights from the Weather Research and Forecasting Chemistry (WRF-Chem) community model. Comparisons between the HSRL ML heights and the radiosonde profiles in Sacramento result in a correlation coefficient value (R) of 0.93 (root7 mean-square (RMS) difference of 157 m and bias difference (HSRL radiosonde) of 5 m). HSRL ML heights compare well with those from the ceilometer in the LA Basin with an R of 0.89 (RMS difference of 108 m and bias difference (HSRL Ceilometer) of -9.7 m) for distances of up to 30 km between the B-200 flight track and the ceilometer site. Simulated PBL heights from WRF-Chem were compared with those obtained from all flights for each campaign, producing an R of 0.58 (RMS difference of 604 m and a bias difference (WRF-Chem HSRL) of -157 m) for CalNex and 0

  5. Exploring Natural Products from the Biodiversity of Pakistan for Computational Drug Discovery Studies: Collection, Optimization, Design and Development of A Chemical Database (ChemDP).

    Science.gov (United States)

    Mirza, Shaher Bano; Bokhari, Habib; Fatmi, Muhammad Qaiser

    2015-01-01

    Pakistan possesses a rich and vast source of natural products (NPs). Some of these secondary metabolites have been identified as potent therapeutic agents. However, the medicinal usage of most of these compounds has not yet been fully explored. The discoveries for new scaffolds of NPs as inhibitors of certain enzymes or receptors using advanced computational drug discovery approaches are also limited due to the unavailability of accurate 3D structures of NPs. An organized database incorporating all relevant information, therefore, can facilitate to explore the medicinal importance of the metabolites from Pakistani Biodiversity. The Chemical Database of Pakistan (ChemDP; release 01) is a fully-referenced, evolving, web-based, virtual database which has been designed and developed to introduce natural products (NPs) and their derivatives from the biodiversity of Pakistan to Global scientific communities. The prime aim is to provide quality structures of compounds with relevant information for computer-aided drug discovery studies. For this purpose, over 1000 NPs have been identified from more than 400 published articles, for which 2D and 3D molecular structures have been generated with a special focus on their stereochemistry, where applicable. The PM7 semiempirical quantum chemistry method has been used to energy optimize the 3D structure of NPs. The 2D and 3D structures can be downloaded as .sdf, .mol, .sybyl, .mol2, and .pdb files - readable formats by many chemoinformatics/bioinformatics software packages. Each entry in ChemDP contains over 100 data fields representing various molecular, biological, physico-chemical and pharmacological properties, which have been properly documented in the database for end users. These pieces of information have been either manually extracted from the literatures or computationally calculated using various computational tools. Cross referencing to a major data repository i.e. ChemSpider has been made available for overlapping

  6. The Behaviour of Al Electrodes in Aqueous Solutions,

    Science.gov (United States)

    1981-08-01

    J (19 71): Corrosion 27, 483. (14) Diggle J W, Downie T C, Goulding C W (1969): Chem Rev 69, 365. (15) Dignamn M J, Ryan P J (1968): Can j Chem 46...Binary Alloys, McGraw-Hill Book Corn - pany, New York. (28) Harkness A C, Young L (1966): Can j Chem 44, 641. (29) Hartmann W (1936): Z Physik 102, 709

  7. Volver al desarrollo

    Directory of Open Access Journals (Sweden)

    Jaime Ornelas Delgado

    2012-01-01

    Full Text Available El desarrollo, categoría empleada para expresar el crecimiento económico, surge durante la "guerra fría" y si bien fue propuesta por teóricos metropolitanos, se asumió en Latinoamérica como parte de los instrumentos disponibles para lograr el crecimiento y alternativa al socialismo. El desarrollo mantuvo su vigencia entre 1945 y 1975, cuando al advenimiento del neoliberalismo fue paulatinamente retirado de la agenda de las preocupaciones nacionales e internacionales. Al iniciarse el siglo xxi, el fracaso del mercado autorregulado trajo de nueva cuenta al debate los problemas del desarrollo, lo que obliga a revisarlo críticamente, tanto como al concepto mismo para mostrar su carácter colonial, si se quiere construir caminos ajenos al neoliberal y superar los problemas que han hecho de Latinoamérica una de las regiones más desiguales del mundo.

  8. Pornographie als Metapher

    Directory of Open Access Journals (Sweden)

    Caroline Schubarth

    2010-02-01

    Full Text Available In diesem Artikel werden unterschiedliche metaphorische Verwendungen des Pornografiebegriffs und deren Implikationen untersucht. Während die Existenz von Pornografie der feministischen Anti-Porno-Bewegung als Erklärung für die anhaltende Diskriminierung von Frauen in westlichen Gesellschaften dient, nutzen rechtskonservative Kräfte den Pornografievorwurf als Rechtfertigung für die Zensur von als deviant empfundenen Identitäten und sexuellen Praktiken.

  9. Simulations of organic aerosol concentrations in Mexico City using the WRF-CHEM model during the MCMA-2006/MILAGRO campaign

    Directory of Open Access Journals (Sweden)

    G. Li

    2010-12-01

    Full Text Available Organic aerosol concentrations are simulated using the WRF-CHEM model in Mexico City during the period from 24 to 29 March in association with the MILAGRO-2006 campaign. Two approaches are employed to predict the variation and spatial distribution of the organic aerosol concentrations: (1 a traditional 2-product secondary organic aerosol (SOA model with non-volatile primary organic aerosols (POA; (2 a non-traditional SOA model including the volatility basis-set modeling method in which primary organic components are assumed to be semi-volatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. The MCMA 2006 official emission inventory is used in simulations and the POA emissions are modified and distributed by volatility based on dilution experiments for the non-traditional SOA model. The model results are compared to the Aerosol Mass Spectrometry (AMS observations analyzed using the Positive Matrix Factorization (PMF technique at an urban background site (T0 and a suburban background site (T1 in Mexico City. The traditional SOA model frequently underestimates the observed POA concentrations during rush hours and overestimates the observations in the rest of the time in the city. The model also substantially underestimates the observed SOA concentrations, particularly during daytime, and only produces 21% and 25% of the observed SOA mass in the suburban and urban area, respectively. The non-traditional SOA model performs well in simulating the POA variation, but still overestimates during daytime in the urban area. The SOA simulations are significantly improved in the non-traditional SOA model compared to the traditional SOA model and the SOA production is increased by more than 100% in the city. However, the underestimation during daytime is still salient in the urban area and the non-traditional model also fails to reproduce the high level of SOA concentrations in the suburban area. In the non

  10. Simulations of organic aerosol concentrations in Mexico City using the WRF-CHEM model during the MCMA-2006/MILAGRO campaign

    Directory of Open Access Journals (Sweden)

    G. Li

    2011-04-01

    Full Text Available Organic aerosol concentrations are simulated using the WRF-CHEM model in Mexico City during the period from 24 to 29 March in association with the MILAGRO-2006 campaign. Two approaches are employed to predict the variation and spatial distribution of the organic aerosol concentrations: (1 a traditional 2-product secondary organic aerosol (SOA model with non-volatile primary organic aerosols (POA; (2 a non-traditional SOA model including the volatility basis-set modeling method in which primary organic components are assumed to be semi-volatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. The MCMA (Mexico City Metropolitan Area 2006 official emission inventory is used in simulations and the POA emissions are modified and distributed by volatility based on dilution experiments for the non-traditional SOA model. The model results are compared to the Aerosol Mass Spectrometry (AMS observations analyzed using the Positive Matrix Factorization (PMF technique at an urban background site (T0 and a suburban background site (T1 in Mexico City. The traditional SOA model frequently underestimates the observed POA concentrations during rush hours and overestimates the observations in the rest of the time in the city. The model also substantially underestimates the observed SOA concentrations, particularly during daytime, and only produces 21% and 25% of the observed SOA mass in the suburban and urban area, respectively. The non-traditional SOA model performs well in simulating the POA variation, but still overestimates during daytime in the urban area. The SOA simulations are significantly improved in the non-traditional SOA model compared to the traditional SOA model and the SOA production is increased by more than 100% in the city. However, the underestimation during daytime is still salient in the urban area and the non-traditional model also fails to reproduce the high level of SOA concentrations in the

  11. Source attribution of aerosol size distributions and model evaluation using Whistler Mountain measurements and GEOS-Chem-TOMAS simulations

    Science.gov (United States)

    D'Andrea, S. D.; Ng, J. Y.; Kodros, J. K.; Atwood, S. A.; Wheeler, M. J.; Macdonald, A. M.; Leaitch, W. R.; Pierce, J. R.

    2016-01-01

    Remote and free-tropospheric aerosols represent a large fraction of the climatic influence of aerosols; however, aerosol in these regions is less characterized than those polluted boundary layers. We evaluate aerosol size distributions predicted by the GEOS-Chem-TOMAS global chemical transport model with online aerosol microphysics using measurements from the peak of Whistler Mountain, British Columbia, Canada (2182 m a.s.l., hereafter referred to as Whistler Peak). We evaluate the model for predictions of aerosol number, size, and composition during periods of free-tropospheric (FT) and boundary-layer (BL) influence at "coarse" 4° × 5° and "nested" 0.5° × 0.667° resolutions by developing simple FT/BL filtering techniques. We find that using temperature as a proxy for upslope flow (BL influence) improved the model-measurement comparisons. The best threshold temperature was around 2 °C for the coarse simulations and around 6 °C for the nested simulations, with temperatures warmer than the threshold indicating boundary-layer air. Additionally, the site was increasingly likely to be in cloud when the measured relative humidity (RH) was above 90 %, so we do not compare the modeled and measured size distributions during these periods. With the inclusion of these temperature and RH filtering techniques, the model-measurement comparisons improved significantly. The slope of the regression for N80 (the total number of particles with particle diameter, Dp, > 80 nm) in the nested simulations increased from 0.09 to 0.65, R2 increased from 0.04 to 0.46, and log-mean bias improved from 0.95 to 0.07. We also perform simulations at the nested resolution without Asian anthropogenic emissions and without biomass-burning emissions to quantify the contribution of these sources to aerosols at Whistler Peak (through comparison with simulations with these emissions on). The long-range transport of Asian anthropogenic aerosol was found to be significant throughout all particle

  12. Ogunsile et al (18)

    African Journals Online (AJOL)

    USER

    The effects of time and the volume of extract to silver salt solution were investigated on the ... agar well diffusion method. XRD analysis ... attributed to their large surface area to volume ratio (Cho et al., 2005; Mittal et al., 2013). Synthetically ...

  13. Gezondheid als marketinginstrument

    NARCIS (Netherlands)

    Vijver, van de L.P.L.; Berg, van den I.

    2008-01-01

    Is biologisch voedsel beter dan gangbaar? Hoe hard zijn de bewijzen daarvoor? En hoe sterk moet het bewijs zijn voordat je het als claim op een product mag zetten? In dit Biokennis bericht een overzicht van de wetenschappelijke conclusies en de mogelijkheden om biologisch te promoten als beter, neer

  14. Alles is al uitgevonden

    NARCIS (Netherlands)

    J.G.M. van Marrewijk (Charles)

    1996-01-01

    textabstractDe voordelen van vrijhandel zijn zeer beperkt, al-thans als we de empirische schattingen van vooraanstaande economen en internationale organisaties mogen geloven. Zo worden de voordelen van liberalisatie voor de Europese Unie geraamd op ongeveer 0,5% van het bnp 1. De door het IMF gescha

  15. Initial Symptoms of ALS

    Science.gov (United States)

    ... Research In Your Community Advocate Get Involved Donate Symptoms and Diagnosis En español Symptoms The initial symptoms of ALS can be quite ... the eyes and bladder are generally not affected. Diagnosis ALS is a difficult disease to diagnose. There ...

  16. ChemCam Exploration of the rocks and soils of Gale Crater from “Rocknest” to “Yellow Knife Bay”

    Science.gov (United States)

    Blaney, Diana L.; Clegg, S. M.; Anderson, R.; Wiens, R.; Maurice, S.; Gasnault, O.; Barraclough, B.; Berger, G.; Bridges, J. C.; Bridges, N.; Clark, B.; Dyar, M. D.; Edgar, L.; Ehlmann, B.; Goetz, W.; Kah, L.; King, P.; Lanza, N.; Madsen, M.; LeMouelic, S.; Mangold, N.; Meslin, P. Y.; Newsom, H.; Ollila, A.; Rowland, S.; Schmidt, M.; Schröder, S.; Tokar, R.; MSL Science Team

    2013-10-01

    At the Rocknest location in Gale Crater, ChemCam collected measurements of the rocks surrounding the sandsheet. These rocks are potential in place outcrop related to the larger Yellowknife Bay exposure. ChemCam utilizes Laser Induced Breakdown Spectroscopy to provide elemental composition at distances up to 7 m from the rover. Analysis spot size ranges from 350 μm to 550 μm depending on range. A given analysis spot is fired upon repeatedly by the laser (generally from 30-50 laser shots) and the emission spectra from each laser shots is recorded. Elemental compositions are derived from the spectra vial a Partial Least Squares analysis model based a spectral library of ~70 certified standards collected on the flight instrument before launch. To date more than 60,000 spectra have been obtained on close to 2,000 observation points covering several hundred rock and soil samples. At Rocknest, even though each rock had a variety of textures, the chemistry of each rock varied in a similar manner. The rocks showed no evidence for widespread coatings or rinds. However, there was evidence for calcium sulfate (based on a linear relationship between CaO and SO4), and excess iron oxides (based on increased FeO not associated with SiO2 in specific rock targets). The detection of sulfates, ferric iron oxides and the overall chemistry of the rocks suggest that nearby felsic and olivine-rich material were cemented together by iron oxide cement. Results from the Rocknest area will be compared to other ChemCam results from other rocks at Yellowknife Bay and their geochemical/geological relationship will be presented. Implications for habitability of these deposits will also be discussed. Acknowledgement: This work has been conducted at the Jet Propulsion Laboratory, California Institute of Technology under a contract with the National Aeronautics and Space Administration. Funding from the Canadian Space Agency for King and Schmidt.

  17. Pre-flight calibration and initial data processing for the ChemCam laser-induced breakdown spectroscopy instrument on the Mars Science Laboratory rover

    Science.gov (United States)

    Wiens, R.C.; Maurice, S.; Lasue, J.; Forni, O.; Anderson, R.B.; Clegg, S.; Bender, S.; Blaney, D.; Barraclough, B.L.; Cousin, A.; DeFlores, L.; Delapp, D.; Dyar, M.D.; Fabre, C.; Gasnault, O.; Lanza, N.; Mazoyer, J.; Melikechi, N.; Meslin, P.-Y.; Newsom, H.; Ollila, A.; Perez, R.; Tokar, R.; Vaniman, D.

    2013-01-01

    The ChemCam instrument package on the Mars Science Laboratory rover, Curiosity, is the first planetary science instrument to employ laser-induced breakdown spectroscopy (LIBS) to determine the compositions of geological samples on another planet. Pre-processing of the spectra involves subtracting the ambient light background, removing noise, removing the electron continuum, calibrating for the wavelength, correcting for the variable distance to the target, and applying a wavelength-dependent correction for the instrument response. Further processing of the data uses multivariate and univariate comparisons with a LIBS spectral library developed prior to launch as well as comparisons with several on-board standards post-landing. The level-2 data products include semi-quantitative abundances derived from partial least squares regression. A LIBS spectral library was developed using 69 rock standards in the form of pressed powder disks, glasses, and ceramics to minimize heterogeneity on the scale of the observation (350–550 μm dia.). The standards covered typical compositional ranges of igneous materials and also included sulfates, carbonates, and phyllosilicates. The provenance and elemental and mineralogical compositions of these standards are described. Spectral characteristics of this data set are presented, including the size distribution and integrated irradiances of the plasmas, and a proxy for plasma temperature as a function of distance from the instrument. Two laboratory-based clones of ChemCam reside in Los Alamos and Toulouse for the purpose of adding new spectra to the database as the need arises. Sensitivity to differences in wavelength correlation to spectral channels and spectral resolution has been investigated, indicating that spectral registration needs to be within half a pixel and resolution needs to match within 1.5 to 2.6 pixels. Absolute errors are tabulated for derived compositions of each major element in each standard using PLS regression

  18. Evaluating the skill of high-resolution WRF-Chem simulations in describing drivers of aerosol direct climate forcing on the regional scale

    Science.gov (United States)

    Crippa, P.; Sullivan, R. C.; Thota, A.; Pryor, S. C.

    2016-01-01

    Assessing the ability of global and regional models to describe aerosol optical properties is essential to reducing uncertainty in aerosol direct radiative forcing in the contemporary climate and to improving confidence in future projections. Here we evaluate the performance of high-resolution simulations conducted using the Weather Research and Forecasting model with coupled with Chemistry (WRF-Chem) in capturing spatiotemporal variability of aerosol optical depth (AOD) and the Ångström exponent (AE) by comparison with ground- and space-based remotely sensed observations. WRF-Chem is run over eastern North America at a resolution of 12 km for a representative year (2008). A systematic positive bias in simulated AOD relative to observations is found (annual mean fractional bias (MFB) is 0.15 and 0.50 relative to MODIS (MODerate resolution Imaging Spectroradiometer) and AERONET, respectively), whereas the spatial variability is well captured during most months. The spatial correlation of observed and simulated AOD shows a clear seasonal cycle with highest correlation during summer months (r = 0.5-0.7) when the aerosol loading is large and more observations are available. The model is biased towards the simulation of coarse-mode aerosols (annual MFB for AE = -0.10 relative to MODIS and -0.59 for AERONET), but the spatial correlation for AE with observations is 0.3-0.5 during most months, despite the fact that AE is retrieved with higher uncertainty from the remote-sensing observations. WRF-Chem also exhibits high skill in identifying areas of extreme and non-extreme aerosol loading, and its ability to correctly simulate the location and relative intensity of extreme aerosol events (i.e., AOD > 75th percentile) varies between 30 and 70 % during winter and summer months, respectively.

  19. Scarless deletion of up to seven methyl-accepting chemotaxis genes with an optimized method highlights key function of CheM in Salmonella Typhimurium.

    Science.gov (United States)

    Hoffmann, Stefanie; Schmidt, Christiane; Walter, Steffi; Bender, Jennifer K; Gerlach, Roman G

    2017-01-01

    Site-directed scarless mutagenesis is an essential tool of modern pathogenesis research. We describe an optimized two-step protocol for genome editing in Salmonella enterica serovar Typhimurium to enable multiple sequential mutagenesis steps in a single strain. The system is based on the λ Red recombinase-catalyzed integration of a selectable antibiotics resistance marker followed by replacement of this cassette. Markerless mutants are selected by expressing the meganuclease I-SceI which induces double-strand breaks in bacteria still harboring the resistance locus. Our new dual-functional plasmid pWRG730 allows for heat-inducible expression of the λ Red recombinase and tet-inducible production of I-SceI. Methyl-accepting chemotaxis proteins (MCP) are transmembrane chemoreceptors for a vast set of environmental signals including amino acids, sugars, ions and oxygen. Based on the sensory input of MCPs, chemotaxis is a key component for Salmonella virulence. To determine the contribution of individual MCPs we sequentially deleted seven MCP genes. The individual mutations were validated by PCR and genetic integrity of the final seven MCP mutant WRG279 was confirmed by whole genome sequencing. The successive MCP mutants were functionally tested in a HeLa cell infection model which revealed increased invasion rates for non-chemotactic mutants and strains lacking the MCP CheM (Tar). The phenotype of WRG279 was reversed with plasmid-based expression of CheM. The complemented WRG279 mutant showed also partially restored chemotaxis in swarming assays on semi-solid agar. Our optimized scarless deletion protocol enables efficient and precise manipulation of the Salmonella genome. As demonstrated with whole genome sequencing, multiple subsequent mutagenesis steps can be realized without the introduction of unwanted mutations. The sequential deletion of seven MCP genes revealed a significant role of CheM for the interaction of S. Typhimurium with host cells which might give

  20. pH and temperature dual-sensitive liposome gel based on novel cleavable mPEG-Hz-CHEMS polymeric vaginal delivery system

    Science.gov (United States)

    Chen, Daquan; Sun, Kaoxiang; Mu, Hongjie; Tang, Mingtan; Liang, Rongcai; Wang, Aiping; Zhou, Shasha; Sun, Haijun; Zhao, Feng; Yao, Jianwen; Liu, Wanhui

    2012-01-01

    Background In this study, a pH and temperature dual-sensitive liposome gel based on a novel cleavable hydrazone-based pH-sensitive methoxy polyethylene glycol 2000-hydrazone-cholesteryl hemisuccinate (mPEG-Hz-CHEMS) polymer was used for vaginal administration. Methods The pH-sensitive, cleavable mPEG-Hz-CHEMS was designed as a modified pH-sensitive liposome that would selectively degrade under locally acidic vaginal conditions. The novel pH-sensitive liposome was engineered to form a thermogel at body temperature and to degrade in an acidic environment. Results A dual-sensitive liposome gel with a high encapsulation efficiency of arctigenin was formed and improved the solubility of arctigenin characterized by Fourier transform infrared spectroscopy and differential scanning calorimetry. The dual-sensitive liposome gel with a sol-gel transition at body temperature was degraded in a pH-dependent manner, and was stable for a long period of time at neutral and basic pH, but cleavable under acidic conditions (pH 5.0). Arctigenin encapsulated in a dual-sensitive liposome gel was more stable and less toxic than arctigenin loaded into pH-sensitive liposomes. In vitro drug release results indicated that dual-sensitive liposome gels showed constant release of arctigenin over 3 days, but showed sustained release of arctigenin in buffers at pH 7.4 and pH 9.0. Conclusion This research has shed some light on a pH and temperature dual-sensitive liposome gel using a cleavable mPEG-Hz-CHEMS polymer for vaginal delivery. PMID:22679372

  1. Interview als Text vs. Interview als Interaktion

    Directory of Open Access Journals (Sweden)

    Arnulf Deppermann

    2013-09-01

    Full Text Available Das Interview ist nach wie vor das beliebteste sozialwissenschaftliche Verfahren des Datengewinns. Ökonomie der Erhebung, Vergleichbarkeit und die Möglichkeit, Einsicht in Praxisbereiche und historisch-biografische Dimensionen zu erhalten, die der direkten Beobachtung kaum zugänglich sind, machen seine Attraktivität aus. Zugleich mehren sich Kritiken, die seine Leistungsfähigkeit problematisieren, indem sie auf die begrenzte Reichweite der Explikationsfähigkeiten der Befragten, die Reaktivität der Erhebung oder die Differenz zwischen Handeln und dem Bericht über Handeln verweisen. Im Beitrag wird zwischen Ansätzen, die das Interview als Text, und solchen, die es als Interaktion verstehen, unterschieden. Nach dem Text-Verständnis werden Interviews unter inhaltlichen Gesichtspunkten analysiert und als Zugang zu einer vorgängigen sozialen oder psychischen Wirklichkeit angesehen. Das Interaktions-Verständnis versteht Interviews dagegen als situierte Praxis, in welcher im Hier und Jetzt von InterviewerInnen und Befragten gemeinsam soziale Sinnstrukturen hergestellt werden. Anhand ubiquitärer Phänomene der Interviewinteraktion – Fragen, Antworten und die Selbstpositionierung von InterviewerInnen und Befragten – werden Praktiken des interaktiv-performativen Handelns im Interview dargestellt. Ihre Relevanz für die Interviewkonstitution und ihre Erkenntnispotenziale für die Interviewauswertung werden aufgezeigt. Es wird dafür plädiert, die interaktive Konstitutionsweise von Interviews empirisch zu erforschen und methodisch konsequent zu berücksichtigen. URN: http://nbn-resolving.de/urn:nbn:de:0114-fqs1303131

  2. pH and temperature dual-sensitive liposome gel based on novel cleavable mPEG-Hz-CHEMS polymeric vaginal delivery system

    Directory of Open Access Journals (Sweden)

    Chen D

    2012-05-01

    Full Text Available Daquan Chen,1,2 Kaoxiang Sun,1,2 Hongjie Mu,1 Mingtan Tang,3 Rongcai Liang,1,2 Aiping Wang,1,2 Shasha Zhou,1 Haijun Sun,1 Feng Zhao,1 Jianwen Yao,1 Wanhui Liu1,21School of Pharmacy, Yantai University, 2State Key Laboratory of Longacting and Targeting Drug Delivery Systems, Yantai, 3School of Pharmaceutical Sciences, Shandong University, Jinan, People's Republic of ChinaBackground: In this study, a pH and temperature dual-sensitive liposome gel based on a novel cleavable hydrazone-based pH-sensitive methoxy polyethylene glycol 2000-hydrazone-cholesteryl hemisuccinate (mPEG-Hz-CHEMS polymer was used for vaginal administration.Methods: The pH-sensitive, cleavable mPEG-Hz-CHEMS was designed as a modified pH-sensitive liposome that would selectively degrade under locally acidic vaginal conditions. The novel pH-sensitive liposome was engineered to form a thermogel at body temperature and to degrade in an acidic environment.Results: A dual-sensitive liposome gel with a high encapsulation efficiency of arctigenin was formed and improved the solubility of arctigenin characterized by Fourier transform infrared spectroscopy and differential scanning calorimetry. The dual-sensitive liposome gel with a sol-gel transition at body temperature was degraded in a pH-dependent manner, and was stable for a long period of time at neutral and basic pH, but cleavable under acidic conditions (pH 5.0. Arctigenin encapsulated in a dual-sensitive liposome gel was more stable and less toxic than arctigenin loaded into pH-sensitive liposomes. In vitro drug release results indicated that dual-sensitive liposome gels showed constant release of arctigenin over 3 days, but showed sustained release of arctigenin in buffers at pH 7.4 and pH 9.0.Conclusion: This research has shed some light on a pH and temperature dual-sensitive liposome gel using a cleavable mPEG-Hz-CHEMS polymer for vaginal delivery.Keywords: mPEG-Hz-CHEMS polymer, pH-sensitive liposomes, thermosensitive

  3. Simulating the impacts of chronic ozone exposure on plant conductance and photosynthesis, and on the regional hydroclimate using WRF/Chem

    Science.gov (United States)

    Li, Jialun; Mahalov, Alex; Hyde, Peter

    2016-11-01

    The Noah-Multiparameterization land surface model in the Weather Research and Forecasting (WRF) with Chemistry (WRF/Chem) is modified to include the effects of chronic ozone exposure (COE) on plant conductance and photosynthesis (PCP) found from field experiments. Based on the modified WRF/Chem, the effects of COE on regional hydroclimate have been investigated over the continental United States. Our results indicate that the model with/without modification in its current configuration can reproduce the rainfall and temperature patterns of the observations and reanalysis data, although it underestimates rainfall in the central Great Plains and overestimates it in the eastern coast states. The experimental tests on the effects of COE include setting different thresholds of ambient ozone concentrations ([O3]) and using different linear regressions to quantify PCP against the COE. Compared with the WRF/Chem control run (i.e., without considering the effects of COE), the modified model at different experiment setups improves the simulated estimates of rainfall and temperatures in Texas and regions to the immediate north. The simulations in June, July and August of 2007-2012 show that surface [O3] decrease latent heat fluxes (LH) by 10-27 W m-2, increase surface air temperatures (T 2) by 0.6 °C-2.0 °C, decrease rainfall by 0.9-1.4 mm d-1, and decrease runoff by 0.1-0.17 mm d-1 in Texas and surrounding areas, all of which highly depends on the precise experiment setup, especially the [O3] threshold. The mechanism producing these results is that COE decreases the LH and increases sensible heat fluxes, which in turn increases the Bowen ratios and air temperatures. This lowering of the LH also results in the decrease of convective potential and finally decreases convective rainfall. Employing this modified WRF/Chem model in any high [O3] region can improve the understanding of the interactions of vegetation, meteorology, chemistry/emissions, and crop productivity.

  4. Sources, seasonality, and trends of Southeast US aerosol: an integrated analysis of surface, aircraft, and satellite observations with the GEOS-Chem chemical transport model

    Directory of Open Access Journals (Sweden)

    P. S. Kim

    2015-07-01

    Full Text Available We use an ensemble of surface (EPA CSN, IMPROVE, SEARCH, AERONET, aircraft (SEAC4RS, and satellite (MODIS, MISR observations over the Southeast US during the summer-fall of 2013 to better understand aerosol sources in the region and the relationship between surface particulate matter (PM and aerosol optical depth (AOD. The GEOS-Chem global chemical transport model (CTM with 25 km × 25 km resolution over North America is used as a common platform to interpret measurements of different aerosol variables made at different times and locations. Sulfate and organic aerosol (OA are the main contributors to surface PM2.5 (mass concentration of PM finer than 2.5 μm aerodynamic diameter and AOD over the Southeast US. GEOS-Chem simulation of sulfate requires a missing oxidant, taken here to be stabilized Criegee intermediates, but which could alternatively reflect an unaccounted for heterogeneous process. Biogenic isoprene and monoterpenes account for 60 % of OA, anthropogenic sources for 30 %, and open fires for 10 %. 60 % of total aerosol mass is in the mixed layer below 1.5 km, 20 % in the cloud convective layer at 1.5–3 km, and 20 % in the free troposphere above 3 km. This vertical profile is well captured by GEOS-Chem, arguing against a high-altitude source of OA. The extent of sulfate neutralization (f = [NH4+]/(2[SO42−] + [NO3−] is only 0.5–0.7 mol mol−1 in the observations, despite an excess of ammonia present, which could reflect suppression of ammonia uptake by organic aerosol. This would explain the long-term decline of ammonium aerosol in the Southeast US, paralleling that of sulfate. The vertical profile of aerosol extinction over the Southeast US follows closely that of aerosol mass. GEOS-Chem reproduces observed total column aerosol mass over the Southeast US within 6 %, column aerosol extinction within 16 %, and space-based AOD within 21 %. The large AOD decline observed from summer to winter is driven by sharp declines in both

  5. Pre-flight calibration and initial data processing for the ChemCam laser-induced breakdown spectroscopy instrument on the Mars Science Laboratory rover

    Energy Technology Data Exchange (ETDEWEB)

    Wiens, R.C., E-mail: rwiens@lanl.gov [Los Alamos National Laboratory, Los Alamos, NM 87544 (United States); Maurice, S.; Lasue, J.; Forni, O. [Institut de Recherche en Astrophysique et Planetologie, Toulouse (France); Anderson, R.B. [United States Geological Survey, Flagstaff, AZ (United States); Clegg, S. [Los Alamos National Laboratory, Los Alamos, NM 87544 (United States); Bender, S. [Planetary Science Institute, Tucson, AZ (United States); Blaney, D. [Jet Propulsion Laboratory, Pasadena, CA (United States); Barraclough, B.L. [Planetary Science Institute, Tucson, AZ (United States); Cousin, A. [Los Alamos National Laboratory, Los Alamos, NM 87544 (United States); Institut de Recherche en Astrophysique et Planetologie, Toulouse (France); Deflores, L. [Jet Propulsion Laboratory, Pasadena, CA (United States); Delapp, D. [Los Alamos National Laboratory, Los Alamos, NM 87544 (United States); Dyar, M.D. [Mount Holyoke College, South Hadley, MA (United States); Fabre, C. [Georessources, Nancy (France); Gasnault, O. [Institut de Recherche en Astrophysique et Planetologie, Toulouse (France); Lanza, N. [Los Alamos National Laboratory, Los Alamos, NM 87544 (United States); Mazoyer, J. [LESIA, Observatoire de Paris, Meudon (France); Melikechi, N. [Delaware State University, Dover, DE (United States); Meslin, P.-Y. [Institut de Recherche en Astrophysique et Planetologie, Toulouse (France); Newsom, H. [University of New Mexico, Albuquerque, NM (United States); and others

    2013-04-01

    The ChemCam instrument package on the Mars Science Laboratory rover, Curiosity, is the first planetary science instrument to employ laser-induced breakdown spectroscopy (LIBS) to determine the compositions of geological samples on another planet. Pre-processing of the spectra involves subtracting the ambient light background, removing noise, removing the electron continuum, calibrating for the wavelength, correcting for the variable distance to the target, and applying a wavelength-dependent correction for the instrument response. Further processing of the data uses multivariate and univariate comparisons with a LIBS spectral library developed prior to launch as well as comparisons with several on-board standards post-landing. The level-2 data products include semi-quantitative abundances derived from partial least squares regression. A LIBS spectral library was developed using 69 rock standards in the form of pressed powder disks, glasses, and ceramics to minimize heterogeneity on the scale of the observation (350–550 μm dia.). The standards covered typical compositional ranges of igneous materials and also included sulfates, carbonates, and phyllosilicates. The provenance and elemental and mineralogical compositions of these standards are described. Spectral characteristics of this data set are presented, including the size distribution and integrated irradiances of the plasmas, and a proxy for plasma temperature as a function of distance from the instrument. Two laboratory-based clones of ChemCam reside in Los Alamos and Toulouse for the purpose of adding new spectra to the database as the need arises. Sensitivity to differences in wavelength correlation to spectral channels and spectral resolution has been investigated, indicating that spectral registration needs to be within half a pixel and resolution needs to match within 1.5 to 2.6 pixels. Absolute errors are tabulated for derived compositions of each major element in each standard using PLS regression

  6. Comment on "Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities" [J. Chem. Phys. 145, 021101 (2016)

    CERN Document Server

    Karasiev, Valentin V

    2016-01-01

    A simple expression for the uniform electron gas (UEG) correlation energy, recently presented in Ref. [J. Chem. Phys. 145, 021101 (2016)], deviates from the reference quantum Monte-Carlo (QMC) data at large r_s. We propose to define one of the parameters from a requirement to match the large-rs QMC data. Functional with the new parameter provides much better agreement with the QMC data at large r_s without deterioration of the functional quality at small and intermediate r_s.

  7. Response to "Comment on 'Rethinking first-principles electron transport theories with projection operators: the problems caused by partitioning the basis set'" [J. Chem. Phys. 140, 177103 (2014)].

    Science.gov (United States)

    Reuter, Matthew G; Harrison, Robert J

    2014-05-01

    The thesis of Brandbyge's comment [J. Chem. Phys. 140, 177103 (2014)] is that our operator decoupling condition is immaterial to transport theories, and it appeals to discussions of nonorthogonal basis sets in transport calculations in its arguments. We maintain that the operator condition is to be preferred over the usual matrix conditions and subsequently detail problems in the existing approaches. From this operator perspective, we conclude that nonorthogonal projectors cannot be used and that the projectors must be selected to satisfy the operator decoupling condition. Because these conclusions pertain to operators, the choice of basis set is not germane.

  8. CH4 and CO distributions over tropical fires during October 2006 as observed by the Aura TES satellite instrument and modeled by GEOS-Chem

    Science.gov (United States)

    Worden, J.; Wecht, K.; Frankenberg, C.; Alvarado, M.; Bowman, K.; Kort, E.; Kulawik, S.; Lee, M.; Payne, V.; Worden, H.

    2013-04-01

    Tropical fires represent a highly uncertain source of atmospheric methane (CH4) because of the variability of fire emissions and the dependency of the fire CH4 emission factors (g kg-1 dry matter burned) on fuel type and combustion phase. In this paper we use new observations of CH4 and CO in the free troposphere from the Aura Tropospheric Emission Sounder (TES) satellite instrument to place constraints on the role of tropical fire emissions versus microbial production (e.g. in wetlands and livestock) during the (October) 2006 El Niño, a time of significant fire emissions from Indonesia. We first compare the global CH4 distributions from TES using the GEOS-Chem model. We find a mean bias between the observations and model of 26.3 ppb CH4 that is independent of latitude between 50° S and 80° N, consistent with previous validation studies of TES CH4 retrievals using aircraft measurements. The slope of the distribution of CH4 versus CO as observed by TES and modeled by GEOS-Chem is consistent (within the TES observation error) for air parcels over the Indonesian peat fires, South America, and Africa. The CH4 and CO distributions are correlated between R = 0.42 and R = 0.46, with these correlations primarily limited by the TES random error. Over Indonesia, the observed slope of 0.13 (ppb ppb-1) ±0.01, as compared to a modeled slope of 0.153 (ppb ppb-1) ±0.005 and an emission ratio used within the GEOS-Chem model of approximately 0.11 (ppb ppb-1), indicates that most of the observed methane enhancement originated from the fire. Slopes of 0.47 (ppb ppb-1) ±0.04 and 0.44 (ppb ppb-1) ±0.03 over South America and Africa show that the methane in the observed air parcels primarily came from microbial-generated emissions. Sensitivity studies using GEOS-Chem show that part of the observed correlation for the Indonesian observations and most of the observed correlations over South America and Africa are a result of transport and mixing of the fire and nearby microbial

  9. CH4 and CO distributions over tropical fires as observed by the Aura TES satellite instrument and modeled by GEOS-Chem

    Science.gov (United States)

    Worden, J.; Wecht, K.; Frankenberg, C.; Alvarado, M.; Bowman, K.; Kort, E.; Kulawik, S.; Lee, M.; Payne, V.; Worden, H.

    2012-10-01

    Tropical fires represent a highly uncertain source of atmospheric methane (CH4) because of the variability of fire emissions and the dependency of the fire CH4 emission factors (g kg-1 dry matter burned) on fuel type and combustion phase. In this paper we use new observations of CH4 and CO in the free troposphere from the Aura Tropospheric Emission Sounder (TES) satellite instrument to place constraints on the role of tropical fire emissions versus microbial production (e.g. in wetlands and livestock) during the (October) 2006 El Nino, a time of significant peat fire emissions from Indonesia We first evaluate the global CH4 distributions from TES using the GEOS-Chem model. We find a mean bias between the observations and model of 26.3 ppb CH4 that is independent of latitude between 50° S and 80° N consistent with previous validation studies of TES CH4 retrievals using aircraft measurements. The slope of the distribution of CH4 versus CO as observed by TES and modeled by GEOS-Chem is consistent (within the TES observation error) for air parcels over the Indonesian peat fires, South America, and Africa. The CH4 and CO distributions are correlated between R = 0.42 and R = 0.46, with these correlations primarily limited by the TES random error. Over Indonesia, the observed slope of 0.13 (ppb ppb-1) ± 0.01, as compared to a modeled slop of 0.153 (ppb ppb-1) ± 0.005 and an emission ratio used within the GEOS-Chem model of approximately 0.11 (ppb ppb-1) indicates that most of the observed methane enhancement originated from the fire. Slopes of 0.47 (ppb ppb-1) ± 0.04 and 0.44 (ppb ppb-1) ± 0.03 over South America and Africa show that the methane in the observed air parcels primarily came from microbial generated emissions. Sensitivity studies using GEOS-Chem show that part of the observed correlation for the Indonesian observations and most of the observed correlations over South America and Africa are a result of transport and mixing of the fire and nearby

  10. Comment on "On the relation between unimolecular reaction rates and overlapping resonances" [J. Chem. Phys. 101, 9672 (1994)

    Science.gov (United States)

    Rotter, I.

    1997-03-01

    In a quantum mechanical many-body system at high level density different time scales are created by the trapping effect leading to a saturation of the average decay width of the narrow resonances. The trapping effect is a broadening of the distribution of the resonance widths, caused by the bifurcation of widths of neighboring resonances, which finally leads to a separation of the time scales. This saturation corresponds to that obtained by Peskin et al. for the decay rate. Thus, decay rate and average decay width behave in the same manner not only at low but also at high level density. The saturation should be proven experimentally by direct time measurements.

  11. Chem TV: Choices I, v. 1.5.1 (by B. A. Luceigh, P. Ngo, and J. Chen)

    Science.gov (United States)

    Kraig Steffen, L.

    1999-08-01

    CHEM TV: Sunland, CA, 1998. 24.95, students; 59.95, faculty. This CD-ROM presents a series of interactive overviews and drills for students of organic chemistry. The material covered is generally taught in the first semester. This suite is much more than a simple presentation of material and, for students sufficiently motivated to take the time and work with the problems, will provide valuable review. Five interactive spaces are provided: concentration drills that emphasize recall of related structures/names, reagents/reactions, and stereochemistry; a structural review based on epinephrine; interactive synthesis projects; arcade game reagent review; and a set of timed self-tests. The CD-ROM installed and ran without problem on a Power PC Mac and on a Pentium running Windows 95. The program did fail to run when a student reviewing it switched to a very new version of Windows Quick Time. Most of the drills ran without a problem, although at times it was unclear how to respond to queries. I turned off the music, which would be much less annoying if the loops were simply longer. Publishers are flooding the market with add-on computer-based materials for the various levels of chemistry. Many constitute little more than a stack of overheads. This is one that may be of sufficient value to warrant the extra cost. A large number of examples are provided for many of the areas covered. Most of the graphical interfaces are clear and easy to manipulate, with the exception of a couple of mechanistic screens that had hard-to-figure-out arrows. Two sections, or modules, are of special note. The first of these is the synthesis challenges, where students must choose reactants, reagents, and reaction conditions for a particular reaction. These synthesis problems are well thought out and can be challenging. It is unfortunate that there are only five of them. The Self-Tests module is also of great practical value, forcing students to work through a variety of topics (200 problems) with

  12. Volver al desarrollo

    OpenAIRE

    Jaime Ornelas Delgado

    2012-01-01

    El desarrollo, categoría empleada para expresar el crecimiento económico, surge durante la "guerra fría" y si bien fue propuesta por teóricos metropolitanos, se asumió en Latinoamérica como parte de los instrumentos disponibles para lograr el crecimiento y alternativa al socialismo. El desarrollo mantuvo su vigencia entre 1945 y 1975, cuando al advenimiento del neoliberalismo fue paulatinamente retirado de la agenda de las preocupaciones nacionales e internacionales. Al iniciarse el siglo xxi...

  13. Impacts of air-sea interactions on regional air quality predictions using WRF/Chem v3.6.1 coupled with ROMS v3.7: southeastern US example

    Science.gov (United States)

    He, J.; He, R.; Zhang, Y.

    2015-11-01

    Air-sea interactions have significant impacts on coastal convection and surface fluxes exchange, which are important for the spatial and vertical distributions of air pollutants that affect public health, particularly in densely populated coastal areas. To understand the impacts of air-sea interactions on coastal air quality predictions, sensitivity simulations with different cumulus parameterization schemes and atmosphere-ocean coupling are conducted in this work over southeastern US in July 2010 using the Weather Research and Forecasting Model with Chemistry (WRF/Chem). The results show that different cumulus parameterization schemes can result in an 85 m difference in the domain averaged planetary boundary layer height (PBLH), and 4.8 mm difference in the domain averaged daily precipitation. Comparing to WRF/Chem without air-sea interactions, WRF/Chem with a 1-D ocean mixed layer model (WRF/Chem-OML) and WRF/Chem coupled with a 3-D Regional Ocean Modeling System (WRF/Chem-ROMS) predict the domain averaged changes in the sea surface temperature of 0.1 and 1.0 °C, respectively. The simulated differences in the surface concentrations of ozone (O3) and PM2.5 between WRF/Chem-ROMS and WRF/Chem can be as large as 17.3 ppb and 7.9 μg m-3, respectively. The largest changes simulated from WRF/Chem-ROMS in surface concentrations of O3 and particulate matter with diameter less than and equal to 2.5 μm (PM2.5) occur not only along coast and remote ocean, but also over some inland areas. Extensive validations against observations, show that WRF/Chem-ROMS improves the predictions of most cloud and radiative variables, and surface concentrations of some chemical species such as sulfur dioxide, nitric acid, maximum 1 h and 8 h O3, sulfate, ammonium, nitrate, and particulate matter with diameter less than and equal to 10 μm (PM10). This illustrates the benefits and needs of using coupled atmospheric-ocean model with advanced model representations of air-sea interactions for

  14. Application of WRF/Chem-MADRID and WRF/Polyphemus in Europe – Part 2: Evaluation of chemical concentrations, sensitivity simulations, and aerosol-meteorology interactions

    Directory of Open Access Journals (Sweden)

    C. Seigneur

    2013-02-01

    Full Text Available An offline-coupled model (WRF/Polyphemus and an online-coupled model (WRF/Chem-MADRID are applied to simulate air quality in July 2001 at horizontal grid resolutions of 0.5° and 0.125° over western Europe. The model performance is evaluated against available surface and satellite observations. The two models simulate different concentrations in terms of domainwide performance statistics, spatial distribution, temporal variations, and column abundance. WRF/Chem-MADRID at 0.5° gives higher values than WRF/Polyphemus for the domainwide mean and over polluted regions in central and southern Europe for all surface concentrations and column variables except for TOR. Compared with observations, WRF/Polyphemus gives better statistical performance for daily HNO3, SO2, and NO2 at the EMEP sites, max 1-h O3 at the AirBase sites, PM2.5 at the AirBase sites, max 8-h O3 and PM10 composition at all sites, column abundance of CO, NO2, TOR, and AOD, whereas WRF/Chem-MADRID gives better statistical performance for NH3, hourly SO2, NO2, and O3 at the AirBase and BDQA sites, max 1-h O3 at the BDQA and EMEP sites, and PM10 at all sites. WRF/Chem-MADRID generally reproduces well the observed high hourly concentrations of SO2 and NO2 at most sites except for extremely high episodes at a few sites, and WRF/Polyphemus performs well for hourly SO2 concentrations at most rural or background sites where pollutant levels are relatively low, but it underpredicts the observed hourly NO2 concentrations at most sites. Both models generally capture well the daytime max 8-h O3 concentrations and diurnal variations of O3 with more accurate peak daytime and minimal nighttime values by WRF/Chem-MADRID, but neither models reproduce extremely low nighttime O3 concentrations at several urban and suburban sites due to underpredictions of NOx and thus insufficient titration of O3 at night. WRF/Polyphemus gives more accurate concentrations of PM2.5, and WRF/Chem-MADRID reproduces

  15. Response to "Comment on 'A model for phosphate glass topology considering the modifying ion sub-network"' [J. Chem. Phys. 142, 107103 (2015)].

    Science.gov (United States)

    Hermansen, Christian; Mauro, John C; Yue, Yuanzheng

    2015-03-14

    In our recent paper [C. Hermansen, J. C. Mauro, and Y.-Z. Yue, J. Chem. Phys. 140, 154501 (2014)], we applied temperature-dependent constraint theory to model the glass transition temperature (Tg) and liquid fragility index (m) of alkali phosphate glasses. Sidebottom commented on this paper concerning the m values obtained by differential scanning calorimetry (DSC) [D. L. Sidebottom, J. Chem. Phys. 142, ⬛ (2015)]. We have considered Sidebottom's comments carefully and conclude that the m values of phosphate liquids obtained by DSC are reliable, except for the NaPO3 and possibly P2O5 compositions. Based on his dynamic light scattering measurements, Sidebottom has found that P2O5 is a strong liquid with m ≈ 20. However, based on the heat capacity jump at Tg and the stretching exponent of the relaxation function, P2O5 should be classified as an intermediate fragile liquid with m ≈ 40. We also argue that m cannot be universally related to the average connectivity of the network and point out several inconsistencies with this view.

  16. ChemTrove: enabling a generic ELN to support chemistry through the use of transferable plug-ins and online data sources.

    Science.gov (United States)

    Day, Aileen E; Coles, Simon J; Bird, Colin L; Frey, Jeremy G; Whitby, Richard J; Tkachenko, Valery E; Williams, Antony J

    2015-03-23

    In designing an Electronic Lab Notebook (ELN), there is a balance to be struck between keeping it as general and multidisciplinary as possible for simplicity of use and maintenance and introducing more domain-specific functionality to increase its appeal to target research areas. Here, we describe the results of a collaboration between the Royal Society of Chemistry (RSC) and the University of Southampton, guided by the aims of the Dial-a-Molecule Grand Challenge, intended to achieve the best of both worlds and augment a discipline-agnostic ELN, LabTrove, with chemistry-specific functionality and using data provided by the ChemSpider platform. This has been done using plug-in technology to ensure maximum transferability with minimal effort of the chemistry functionality to other ELNs and equally other subject-specific functionality to LabTrove. The resulting product, ChemTrove, has undergone a usability trial by selected academics, and the resulting feedback will guide the future development of the underlying ELN technology.

  17. Tussentijds Toetsen als Leerstrategie

    NARCIS (Netherlands)

    Dirkx, Kim; Kester, Liesbeth; Kirschner, Paul A.

    2013-01-01

    Dirkx, K. J. H., Kester, L., & Kirschner, P. A. (2013, April). Tussentijds toetsen als Leerstrategie [Testing as Learning Strategy]. Presentation at the Miniconference on Assessment from the Mastersprogram Educational Sciences, Heerlen, The Netherlands.

  18. Ileke et al (5)

    African Journals Online (AJOL)

    big timmy

    extracts of the stem bark are commonly used to treat malaria and ... 2013). Aqueous extracts of the leaf and stem bark ... Ileke et al.: Toxicological and Histopathological Effects of Cheese Wood ..... to reduced production of the metabolic product.

  19. Sociale media als leermiddel

    NARCIS (Netherlands)

    Rubens, Wilfred

    2012-01-01

    Rubens, W. (2012, 5 juni). Sociale media als leermiddel. Presentatie over het gebruik van sociale media binnen het onderwijs, verzorgd tijdens een ouderraadbijeenkomst van de Katholieke Scholengemeenschap Etten-Leur, Etten-Leur, Nederland.

  20. Amyotrophic lateral sclerosis (ALS)

    Science.gov (United States)

    Lou Gehrig disease; ALS; Upper and lower motor neuron disease; Motor neuron disease ... 98. Shaw PJ. Amyotrophic lateral sclerosis and other motor neuron diseases. In: Goldman L, Schafer AI, eds. Goldman's Cecil ...

  1. Ismail et al (6)

    African Journals Online (AJOL)

    USER

    ... pumps selection as well as provide necessary information for water, hydraulics, mechanical and .... The analysis of hydraulic and design ... design; Tay et al. ...... Energetical optimization of water ... Wood D J,1981 Algorithms for pipe network.

  2. Analyzing Al Qaedaism

    Institute of Scientific and Technical Information of China (English)

    Yuan Hua

    2008-01-01

    Three major events are responsible for the rampancy today of Al Qaedaism, the doctrine of Al Qaeda, an Islam extremist organization. They are: the Anti-Soviet Afghanistan War for the birth of the group; the September 11 terrorist attacks for the spread of its extremist demagogy and the war on terror for its branches networking into alliances worldwide.Al Qaedaism aims at driving away Western forces on the Moslem lands, overthrowing local Pro-West regimes, destroying Israel and setting up a Caliphate empire. Its rampancy has resulted from a combination of diverse factors at work under specific historical conditions rather an inevitable outcome of the growth of the Islam religion.As an ideological weapon for launching Jihad to oust Western influence and topple local regimes, Al Qaedaism reflects an extremist portrayal of modern Islam society, politics, economy and culture.

  3. Advanced Light Source (ALS)

    Data.gov (United States)

    Federal Laboratory Consortium — The Advanced Light Source (ALS), a world leader in soft x-ray science, generates light in the wavelengths needed for examining the atomic and electronic structure of...

  4. Development of a source oriented version of the WRF/Chem model and its application to the California Regional PM10/PM2.5 Air Quality Study

    Directory of Open Access Journals (Sweden)

    H. Zhang

    2013-06-01

    Full Text Available A source-oriented representation of airborne particulate matter was added to the Weather Research & Forecasting (WRF model with chemistry (WRF/Chem. The source-oriented aerosol separately tracks primary particles with different hygroscopic properties rather than instantaneously combining them into an internal mixture. The source-oriented approach avoids artificially mixing light absorbing black + brown carbon particles with materials such as sulfate that would encourage the formation of additional coatings. Source-oriented particles undergo coagulation and gas-particle conversion, but these processes are considered in a dynamic framework that realistically "ages" primary particles over hours and days in the atmosphere. The source-oriented WRF/Chem model more accurately predicts radiative feedbacks from anthropogenic aerosols compared to models that make internal mixing or other artificial mixing assumptions. A three-week stagnation episode (15 December 2000 to 6 January 2001 during the California Regional PM10/PM2.5 Air Quality Study (CRPAQS was chosen for the initial application of the new modeling system. Emissions were obtained from the California Air Resources Board. Gas-phase reactions were modeled with the SAPRC90 photochemical mechanism. Gas-particle conversion was modeled as a dynamic process with semi-volatile vapor pressures at the particle surface calculated using ISORROPIA. Source oriented calculations were performed for 8 particle size fractions ranging from 0.01–10 μm particle diameters with a spatial resolution of 4 km and hourly time resolution. Primary particles emitted from diesel engines, wood smoke, high sulfur fuel combustion, food cooking, and other anthropogenic sources were tracked separately throughout the simulation as they aged in the atmosphere. Results show that the source-oriented representation of particles with meteorological feedbacks in WRF/Chem changes the aerosol extinction coefficients, downward shortwave

  5. Trauer als Biografiegenerator

    OpenAIRE

    Winkel, Heidemarie

    2008-01-01

    Der Tod eines Alter Ego erweist sich für Trauernde als gravierende Kontingenzerfahrung. Sie vermag das individuelle Selbstverständnis in umfassender Weise zu erschüttern, wobei sich Trauer als Schmerz von unvergleichlicher Intensität und Tiefe konstituiert. Die emotionale Erfahrung wird hierbei – nach Maßgabe psychologischer und therapeutischer Vorstellungen – zum Ausgangspunkt und zum Maßstab individueller Selbstvergewisserung. Diese Auffassung von Trauer korrespondiert mit einer allgemeinen...

  6. Leakage current behaviors of Al/ZrO2/Al and Al/YSZ/Al devices

    Science.gov (United States)

    Yeh, Tsung-Her; Lin, Ruei-De; Cherng, Bo-Ruei; Cherng, Jyh-Shiarn

    2015-01-01

    The leakage current behaviors of Al/ZrO2/Al and Al/yttria stabilized zirconia (YSZ)/Al devices are investigated for resistive random access memory (RRAM) applications. A silicon oxide layer (450 nm) is first formed on a Si wafer by thermal oxidation. Onto it an Al bottom electrode (270 nm), a ZrO2 or YSZ nano-film (75 nm), and an Al top electrode (270 nm) are sequentially deposited by sputtering. These RRAM devices exhibit ohmic behaviors in the low-field region, while Schottky and Poole-Frenkel emissions take over in the high-field regions. Both the Schottky and trap barrier levels are decreased when monoclinic ZrO2 is replaced by cubic YSZ in the metal/oxide/metal structure. This is attributed not only to the higher symmetry crystal structure and lower binding energy of YSZ, but also to the formation of more oxygen vacancies and their re-distribution associated with yttria doping.

  7. Cuidando al adulto y al anciano

    Directory of Open Access Journals (Sweden)

    Alba Lucero López Díaz

    2003-01-01

    Full Text Available El propósito del artículo es describir, desde el ámbito universitario, la experiencia en la aplicación de la Teoría del Déficit de Autocuidado (TDAC con la población adulta y anciana. Se explican los procesos y resultados desde la preparación docente, la conformación de la asignatura, hasta el desarrollo de la experiencia práctica en el ámbito hospitalario y de la vida cotidiana. La experiencia muestra la adecuación de la TDAC para abordar el cuidado de esta población y la necesidad de desarrollar otros estudios al respecto.

  8. Fortschritt als Fortschrittsdiskurs

    Directory of Open Access Journals (Sweden)

    Rainer Schmid-Zartner

    2014-12-01

    Full Text Available Zur Erzielung gesellschaftlichen Fortschritts in demokratisch verfassten Gesellschaften soll die Möglichkeit am Fortschrittsdiskurs teilnehmen zu können für alle Mitglieder der Gesellschaft als selbstverständliche Prämisse gelten. Fortschritt wird also als Bewusstseinsbildung dem Fortschritt selbst gegenüber und als Entscheidungs- und Handlungsfähigkeit auf individueller und gesellschaftlicher Ebene definiert. Dies setzt entsprechende Maßnahmen zur Befähigung dazu voraus, die alle Mitglieder der Gesellschaft erfassen. Dabei ist der Bildungsbereich angesprochen, insbesondere der Schulunterricht. Neben dem in der aktuellen blidungspolitischen Debatte forcierten Fokus auf den Aspekt der Kompetenzorientierung, der hier nicht infrage gestellt wird, ist als notwendige Ergänzung ein reflexionsorientierter Schulunterricht in allen Bildungsfächern einzufordern und umzusetzen. Im Weiteren beschreibt der Text den Weg von der Brauchbarkeit zur Bedeutsamkeit von schulischem Wissen durch Relevanzreflexionsprovokationen im Schulunterricht, um Sinn und Bedeutung der vermittelten Bildungsinhalte zu verhandeln. Am Beispiel von Mathematik als Bildungsfach wird der Inhalt von reflexionsorientertem Unterricht verdeutlicht. Darüber hinaus beschreibt der Text eine Reihe von konkreten Fallbeispielen aus der aktuell versuchsweise durchgeführten Unterrichtspraxis in Mathematik.

  9. Modification of residual stress in Al-[AlBO]w/Al compound plate

    Institute of Scientific and Technical Information of China (English)

    姜传海; 吴建生; 王德尊

    2001-01-01

    The application of compound parts of Al-[AlBO]w/Al not only reduces the cost of the parts but also improves its properties. However, there is a large thermal residual stress between Al and [AlBO]w/Al, and it is harmful for practical application. From the theoretical analyses and experimental results, it was found that by the compressive pre-plastic deformation perpendicular to the interface between Al and [AlBO]w/Al, the interlayer residual stress of compound parts can be reduced, while the mechanical properties of compound parts can be improved.

  10. The AtChem On-line model and Electronic Laboratory Notebook (ELN): A free community modelling tool with provenance capture

    Science.gov (United States)

    Young, J. C.; Boronska, K.; Martin, C. J.; Rickard, A. R.; Vázquez Moreno, M.; Pilling, M. J.; Haji, M. H.; Dew, P. M.; Lau, L. M.; Jimack, P. K.

    2010-12-01

    AtChem On-line1 is a simple to use zero-dimensional box modelling toolkit, developed for use by laboratory, field and chamber scientists. Any set of chemical reactions can be simulated, in particular the whole Master Chemical Mechanism (MCM2) or any subset of it. Parameters and initial data can be provided through a self-explanatory web form and the resulting model is compiled and run on a dedicated server. The core part of the toolkit, providing a robust solver for thousands of chemical reactions, is written in Fortran and uses SUNDIALS3 CVODE libraries. Chemical systems can be constrained at multiple, user-determined timescales; this enabled studies of radical chemistry at one minute timescales. AtChem On-line is free to use and requires no installation - a web browser, text editor and any compressing software is all the user needs. CPU and storage are provided by the server (input and output data are saved indefinitely). An off-line version is also being developed, which will provide batch processing, an advanced graphical user interface and post-processing tools, for example, Rate of Production Analysis (ROPA) and chainlength analysis. The source code is freely available for advanced users wishing to adapt and run the program locally. Data management, dissemination and archiving are essential in all areas of science. In order to do this in an efficient and transparent way, there is a critical need to capture high quality metadata/provenance for modelling activities. An Electronic Laboratory Notebook (ELN) has been developed in parallel with AtChem Online as part of the EC EUROCHAMP24 project. In order to use controlled chamber experiments to evaluate the MCM, we need to be able to archive, track and search information on all associated chamber model runs, so that they can be used in subsequent mechanism development. Therefore it would be extremely useful if experiment and model metadata/provenance could be easily and automatically stored electronically

  11. The role of horizontal model resolution in assessing the transport of CO in a middle latitude cyclone using WRF-Chem

    Directory of Open Access Journals (Sweden)

    C. A. Klich

    2013-06-01

    Full Text Available We use the Weather Research and Forecasting with Chemistry (WRF-Chem online chemical transport model to simulate a middle latitude cyclone in East Asia at three different horizontal resolutions (45, 15, and 5 km grid spacing. The cyclone contains a typical warm conveyor belt (WCB with an embedded squall line that passes through an area having large surface concentrations (>400 ppbv of carbon monoxide (CO. Model output from WRF-Chem is used to compare differences between the large-scale CO vertical transport by the WCB (the 45 km simulation with the smaller-scale transport due to its convection (the 5 km simulation. Forward trajectories are calculated from WRF-Chem output using HYSPLIT. At 45 km grid spacing, the WCB exhibits gradual ascent, lofting surface CO to 6–7 km. Upon reaching the warm front, the WCB and associated CO ascend more rapidly and later turn eastward over the Pacific Ocean. Convective transport at 5 km resolution with explicitly resolved convection occurs much more rapidly, with surface CO lofted to altitudes greater than 10 km in 1 h or less. We also compute CO vertical mass fluxes to compare differences in transport due to the different grid spacings. Upward CO flux exceeds 110 000 t h−1 in the domain with explicit convection when the squall line is at peak intensity, while fluxes from the two coarser resolutions are an order of magnitude smaller. Specific areas of interest within the 5 km domain are defined to compare the magnitude of convective transport to that within the entire 5 km region. Although convection encompasses only a small portion of the 5 km domain, it is responsible for ~40% of the upward CO transport. We also examine the vertical transport due to a short wave trough and its associated area of convection, not related to the cyclone, that lofts CO to the upper troposphere. Results indicate that fine-scale resolution with explicitly resolved convection is important when assessing the vertical transport of

  12. Altern als Widerstand

    Directory of Open Access Journals (Sweden)

    Roberta Maierhofer

    2005-07-01

    Full Text Available Gullettes kulturwissenschaftliche Untersuchung Aged by Culture ist wie bereits ihre zwei vorangehenden Werke, die sich mit Altern beschäftigen – Safe at Last in the Middle Years: The Invention of the Midlife Progress Novel (1988 und Declining to Decline. Cultural Combat and the Politics of the Middle (1997 –, von großem persönlichen Engagement und durch ein politisches Anliegen motiviert. Sowohl die Dringlichkeit als auch der Widerstand, den Gullette, die sich als „age critic“ definiert, als moralische und politische Notwendigkeit postuliert, werden in der Zweiteilung der Abhandlung angesprochen: „Cultural Urgencies“ und „Theorizing Age Resistantly“. Während Gullette den Begriff „aged by culture“ bereits in Declining to Decline einführt, stellt sie ihn nun in den Mittelpunkt ihrer Untersuchung. Das Buch ist einerseits einer gesellschaftspolitischen Analyse der USA gewidmet, andererseits wird eine Theorie des Widerstands gegenüber Altersdiskriminierung entwickelt.

  13. Pornographie als Metapher

    Directory of Open Access Journals (Sweden)

    Caroline Schubarth

    2010-03-01

    Full Text Available In diesem Artikel werden unterschiedliche metaphorische Verwendungen des Pornografiebegriffs und deren Implikationen untersucht. Während die Existenz von Pornografie der feministischen Anti-Porno-Bewegung als Erklärung für die anhaltende Diskriminierung von Frauen in westlichen Gesellschaften dient, nutzen rechtskonservative Kräfte den Pornografievorwurf als Rechtfertigung für die Zensur von als deviant empfundenen Identitäten und sexuellen Praktiken.This article examines different metaphorical uses of the term pornography and the resulting implications. While the existence of pornography for the feminist anti-porno movement serves as factor in the continuing discrimination of women in western societies, conservative powers on the right use the allegation of pornography as a justification for censorship of those identities and sexual practices deemed deviant.

  14. Der Glaube als Erkenntnisquelle

    Directory of Open Access Journals (Sweden)

    Andrea Hartwig

    2004-03-01

    Full Text Available Seit ihrer Kanonisation 1998 und Ernennung zur Mit-Patronin Europas 1999 steht die 1942 in Auschwitz ermordete Phänomenologin Edith Stein, 1922 vom jüdischen zum christlichen Glauben konvertiert und 1933 als Benedicta vom Kreuz in den Kölner Karmel eingetreten, mehr denn je im Blickfeld der Öffentlichkeit. Die Bedeutung ihrer wissenschaftlichen Arbeit u. a. als Assistentin von Edmund Husserl in Freiburg und als Dozentin am Deutschen Institut für wissenschaftliche Pädagogik in Münster, aber auch in privaten Studien wurden im Juli 2000 im Rahmen eines Symposiums des Internationalen Edith Stein Instituts in Würzburg diskutiert. Die Beiträge der vorliegenden Publikation beleuchten breit gefächert Aspekte des Werks und seiner Interpretation mit dem Ziel, die Philosophin neu zu entdecken und die bisherige Forschung zu intensivieren.

  15. Carta al Editor

    Directory of Open Access Journals (Sweden)

    José Andrés Burgos Zuleta

    2010-06-01

    Full Text Available La medicina al basarse generalmente en la clínica, correlacionaexámenes complementarios y organiza un diagnóstico y tratamiento, es una disciplina donde es imprescindible saber recolectar, analizar, interpretar y concretar una respuesta adecuada, es así que la información que se recibe es esencial para el desempeño médico.La certeza es una realidad que se da en algunas situaciones y enotras las probabilidades establecen conclusiones. Lo normal muchas veces se define sobre la base de criterios estadísticos, basados en riesgos poblacionales que no necesariamente se aplican al caso boliviano.

  16. Selbstkritik als wissenschaftliches Projekt?

    Directory of Open Access Journals (Sweden)

    Barbara Scholand

    2007-11-01

    Full Text Available Wallner kritisiert die aktuelle feministische Darstellung der rund 30jährigen Geschichte der Mädchenarbeit als „Legendenbildung“ (S. 9: Sie verkürze und verschweige im Interesse einer Selbst-Heroisierung und sei daher ideologisch. Als eine derjenigen, die seit zwanzig Jahren feministische Mädchenarbeit und -politik betreibt, arbeitet die Autorin damit auch ihre eigenen (Nicht-Bezugnahmen kritisch auf. Ihr grundlegendes Interesse ist es, eine aus ihrer Sicht erforderliche Neupositionierung der Mädchenarbeit in der Jugendhilfe im Zeitalter von Gender Mainstreaming zu befördern.

  17. Trace element geochemistry (Li, Ba, Sr, and Rb) using Curiosity's ChemCam: early results for Gale crater from Bradbury Landing Site to Rocknest

    Science.gov (United States)

    Ollila, Ann M.; Newsom, Horton E.; Clark, Benton; Wiens, Roger C.; Cousin, Agnes; Blank, Jen G.; Mangold, Nicolas; Sautter, Violaine; Maurice, Sylvestre; Clegg, Samuel M.; Gasnault, Olivier; Forni, Olivier; Tokar, Robert; Lewin, Eric; Dyar, M. Darby; Lasue, Jeremie; Anderson, Ryan; McLennan, Scott M.; Bridges, John; Vaniman, Dave; Lanza, Nina; Fabre, Cecile; Melikechi, Noureddine; Perett, Glynis M.; Campbell, John L.; King, Penelope L.; Barraclough, Bruce; Delapp, Dorothea; Johnstone, Stephen; Meslin, Pierre-Yves; Rosen-Gooding, Anya; Williams, Josh

    2013-01-01

    The ChemCam instrument package on the Mars rover, Curiosity, provides new capabilities to probe the abundances of certain trace elements in the rocks and soils on Mars using the laser-induced breakdown spectroscopy technique. We focus on detecting and quantifying Li, Ba, Rb, and Sr in targets analyzed during the first 100 sols, from Bradbury Landing Site to Rocknest. Univariate peak area models and multivariate partial least squares models are presented. Li, detected for the first time directly on Mars, is generally low (100 ppm and >1000 ppm, respectively. These analysis locations tend to have high Si and alkali abundances, consistent with a feldspar composition. Together, these trace element observations provide possible evidence of magma differentiation and aqueous alteration.

  18. Trace element geochemistry (Li, Ba, Sr, and Rb) using Curiosity's ChemCam: Early results for Gale crater from Bradbury Landing Site to Rocknest

    Science.gov (United States)

    Ollila, Ann M.; Newsom, Horton E.; Clark, Benton; Wiens, Roger C.; Cousin, Agnes; Blank, Jen G.; Mangold, Nicolas; Sautter, Violaine; Maurice, Sylvestre; Clegg, Samuel M.; Gasnault, Olivier; Forni, Olivier; Tokar, Robert; Lewin, Eric; Dyar, M. Darby; Lasue, Jeremie; Anderson, Ryan; McLennan, Scott M.; Bridges, John; Vaniman, Dave; Lanza, Nina; Fabre, Cecile; Melikechi, Noureddine; Perrett, Glynis M.; Campbell, John L.; King, Penelope L.; Barraclough, Bruce; Delapp, Dorothea; Johnstone, Stephen; Meslin, Pierre-Yves; Rosen-Gooding, Anya; Williams, Josh

    2014-01-01

    ChemCam instrument package on the Mars rover, Curiosity, provides new capabilities to probe the abundances of certain trace elements in the rocks and soils on Mars using the laser-induced breakdown spectroscopy technique. We focus on detecting and quantifying Li, Ba, Rb, and Sr in targets analyzed during the first 100 sols, from Bradbury Landing Site to Rocknest. Univariate peak area models and multivariate partial least squares models are presented. Li, detected for the first time directly on Mars, is generally low (100 ppm and >1000 ppm, respectively. These analysis locations tend to have high Si and alkali abundances, consistent with a feldspar composition. Together, these trace element observations provide possible evidence of magma differentiation and aqueous alteration.

  19. Visualizing the Chemistry of Climate Change (VC3Chem): Online resources for teaching and learning chemistry through the rich context of climate science

    Science.gov (United States)

    McKenzie, L.; Versprille, A.; Towns, M.; Mahaffy, P.; Martin, B.; Kirchhoff, M.

    2013-12-01

    Global climate change is one of the most pressing environmental challenges facing humanity. Many of the important underlying concepts require mental models that are built on a fundamental understanding of chemistry, yet connections to climate science and global climate change are largely missing from undergraduate chemistry courses for science majors. In Visualizing the Chemistry of Climate Change (VC3Chem), we have developed and piloted a set of online modules that addresses this gap by teaching core chemistry concepts through the rich context of climate science. These interactive web-based digital learning experiences enable students to learn about isotopes and their relevance in determining historical temperature records, IR absorption by greenhouse gases, and acid/base chemistry and the impacts on changing ocean pH. The efficacy of these tools and this approach has been assessed through measuring changes in students' understanding about both climate change and core chemistry concepts.

  20. 基于ChemCAD的气流床粉煤加压气化工艺参数仿真优化

    National Research Council Canada - National Science Library

    张进春 侯锦秀

    2011-01-01

    基于ChemCAD仿真软件,采用Gibbs最小自由能方法作为气化反应模型,建立了Shell粉煤加压气流床气化仿真模型。针对氧煤比、蒸汽煤比和气化压力3个主要工艺参数,安排了3因子3水平的全析因仿真实验,分析了各工艺参数对气化性能的影响。结果表明:氧煤比是影响产气率和粗煤气有效成分的重要因素,同时对消耗指标的亦有显著影响...

  1. Trace element geochemistry (Li, Ba, Sr, and Rb) using Curiosity's ChemCam: early results for Gale crater from Bradbury Landing Site to Rocknest

    Science.gov (United States)

    Ollila, Ann M.; Newsom, Horton E.; Clark, Benton; Wiens, Roger C.; Cousin, Agnes; Blank, Jen G.; Mangold, Nicolas; Sautter, Violaine; Maurice, Sylvestre; Clegg, Samuel M.; Gasnault, Olivier; Forni, Olivier; Tokar, Robert; Lewin, Eric; Dyar, M. Darby; Lasue, Jeremie; Anderson, Ryan; McLennan, Scott M.; Bridges, John; Vaniman, Dave; Lanza, Nina; Fabre, Cecile; Melikechi, Noureddine; Perett, Glynis M.; Campbell, John L.; King, Penelope L.; Barraclough, Bruce; Delapp, Dorothea; Johnstone, Stephen; Meslin, Pierre-Yves; Rosen-Gooding, Anya; Williams, Josh

    2014-01-01

    The ChemCam instrument package on the Mars rover, Curiosity, provides new capabilities to probe the abundances of certain trace elements in the rocks and soils on Mars using the laser-induced breakdown spectroscopy technique. We focus on detecting and quantifying Li, Ba, Rb, and Sr in targets analyzed during the first 100 sols, from Bradbury Landing Site to Rocknest. Univariate peak area models and multivariate partial least squares models are presented. Li, detected for the first time directly on Mars, is generally low (100 ppm and >1000 ppm, respectively. These analysis locations tend to have high Si and alkali abundances, consistent with a feldspar composition. Together, these trace element observations provide possible evidence of magma differentiation and aqueous alteration.

  2. PREP-CHEM-SRC – 1.0: a preprocessor of trace gas and aerosol emission fields for regional and global atmospheric chemistry models

    Directory of Open Access Journals (Sweden)

    S. R. Freitas

    2011-05-01

    Full Text Available The preprocessor PREP-CHEM-SRC presented in the paper is a comprehensive tool aiming at preparing emission fields of trace gases and aerosols for use in atmospheric-chemistry transport models. The considered emissions are from the most recent databases of urban/industrial, biogenic, biomass burning, volcanic, biofuel use and burning from agricultural waste sources. For biomass burning, emissions can be also estimated directly from satellite fire detections using a fire emission model included in the tool. The preprocessor provides emission fields interpolated onto the transport model grid. Several map projections can be chosen. The inclusion of these emissions in transport models is also presented. The preprocessor is coded using Fortran90 and C and is driven by a namelist allowing the user to choose the type of emissions and the databases.

  3. Modeling of low-temperature plasmas generated using laser-induced breakdown spectroscopy: the ChemCam diagnostic tool on the Mars Science Laboratory Rover

    Science.gov (United States)

    Colgan, James

    2016-05-01

    We report on efforts to model the low-temperature plasmas generated using laser-induced breakdown spectroscopy (LIBS). LIBS is a minimally invasive technique that can quickly and efficiently determine the elemental composition of a target and is employed in an extremely wide range of applications due to its ease of use and fast turnaround. In particular, LIBS is the diagnostic tool used by the ChemCam instrument on the Mars Science Laboratory rover Curiosity. In this talk, we report on the use of the Los Alamos plasma modeling code ATOMIC to simulate LIBS plasmas, which are typically at temperatures of order 1 eV and electron densities of order 10 16 - 17 cm-3. At such conditions, these plasmas are usually in local-thermodynamic equilibrium (LTE) and normally contain neutral and singly ionized species only, which then requires that modeling must use accurate atomic structure data for the element under investigation. Since LIBS devices are often employed in a very wide range of applications, it is therefore desirable to have accurate data for most of the elements in the periodic table, ideally including actinides. Here, we discuss some recent applications of our modeling using ATOMIC that have explored the plasma physics aspects of LIBS generated plasmas, and in particular discuss the modeling of a plasma formed from a basalt sample used as a ChemCam standard1. We also highlight some of the more general atomic physics challenges that are encountered when attempting to model low-temperature plasmas. The Los Alamos National Laboratory is operated by Los Alamos National Security, LLC for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC5206NA25396. Work performed in conjunction with D. P. Kilcrease, H. M. Johns, E. J. Judge, J. E. Barefield, R. C. Wiens, S. M. Clegg.

  4. Developing and validating predictive decision tree models from mining chemical structural fingerprints and high–throughput screening data in PubChem

    Directory of Open Access Journals (Sweden)

    Bryant Stephen H

    2008-09-01

    Full Text Available Abstract Background Recent advances in high-throughput screening (HTS techniques and readily available compound libraries generated using combinatorial chemistry or derived from natural products enable the testing of millions of compounds in a matter of days. Due to the amount of information produced by HTS assays, it is a very challenging task to mine the HTS data for potential interest in drug development research. Computational approaches for the analysis of HTS results face great challenges due to the large quantity of information and significant amounts of erroneous data produced. Results In this study, Decision Trees (DT based models were developed to discriminate compound bioactivities by using their chemical structure fingerprints provided in the PubChem system http://pubchem.ncbi.nlm.nih.gov. The DT models were examined for filtering biological activity data contained in four assays deposited in the PubChem Bioassay Database including assays tested for 5HT1a agonists, antagonists, and HIV-1 RT-RNase H inhibitors. The 10-fold Cross Validation (CV sensitivity, specificity and Matthews Correlation Coefficient (MCC for the models are 57.2~80.5%, 97.3~99.0%, 0.4~0.5 respectively. A further evaluation was also performed for DT models built for two independent bioassays, where inhibitors for the same HIV RNase target were screened using different compound libraries, this experiment yields enrichment factor of 4.4 and 9.7. Conclusion Our results suggest that the designed DT models can be used as a virtual screening technique as well as a complement to traditional approaches for hits selection.

  5. Hydrostatic, uniaxial, and triaxial compression tests on unpoled "Chem-prep" PZT 95/5-2Nb ceramic within temperature range of -55 to 75 degrees C.

    Energy Technology Data Exchange (ETDEWEB)

    Zeuch, David Henry; Montgomery, Stephen Tedford; Lee, Moo Yul; Hofer, John H.

    2003-10-01

    Sandia is currently developing a lead-zirconate-titanate ceramic 95/5-2Nb (or PNZT) from chemically prepared ('chem-prep') precursor powders. Previous PNZT ceramic was fabricated from the powders prepared using a 'mixed-oxide' process. The specimens of unpoled PNZT ceramic from batch HF803 were tested under hydrostatic, uniaxial, and constant stress difference loading conditions within the temperature range of -55 to 75 C and pressures to 500 MPa. The objective of this experimental study was to obtain mechanical properties and phase relationships so that the grain-scale modeling effort can develop and test its models and codes using realistic parameters. The stress-strain behavior of 'chem-prep' PNZT under different loading paths was found to be similar to that of 'mixed-oxide' PNZT. The phase transformation from ferroelectric to antiferroelectric occurs in unpoled ceramic with abrupt increase in volumetric strain of about 0.7 % when the maximum compressive stress, regardless of loading paths, equals the hydrostatic pressure at which the transformation otherwise takes place. The stress-volumetric strain relationship of the ceramic undergoing a phase transformation was analyzed quantitatively using a linear regression analysis. The pressure (P{sub T1}{sup H}) required for the onset of phase transformation with respect to temperature is represented by the best-fit line, P{sub T1}{sup H} (MPa) = 227 + 0.76 T (C). We also confirmed that increasing shear stress lowers the mean stress and the volumetric strain required to trigger phase transformation. At the lower bound (-55 C) of the tested temperature range, the phase transformation is permanent and irreversible. However, at the upper bound (75 C), the phase transformation is completely reversible as the stress causing phase transformation is removed.

  6. Air quality modelling over the Eastern Mediterranean using the WRF/Chem model: Comparison of gas-phase chemistry and aerosol mechanisms

    Science.gov (United States)

    Georgiou, George K.; Christoudias, Theodoros; Proestos, Yiannis; Kushta, Jonilda; Hadjinicolaou, Panos; Lelieveld, Jos

    2017-04-01

    A comprehensive analysis of the performance of three coupled gas-phase chemistry and aerosol mechanisms included in the WRF/Chem model has been performed over the Eastern Mediterranean focusing on Cyprus during the CYPHEX campaign in 2014, using high temporal and spatial resolution. The model performance was evaluated by comparing calculations to measurements of gas phase species (O3, CO, NOx, SO2) and aerosols (PM10, PM2.5) from 13 ground stations. Initial results indicate that the calculated day-to-day and diurnal variations of the aforementioned species show good agreement with observations. The model was set up with three nested grids, downscaling to 4km over Cyprus. The meteorological boundary conditions were updated every 3 hours throughout the simulation using the Global Forecast System (GFS), while chemical boundary conditions were updated every 6 hours using the MOZART global chemical transport model. Biogenic emissions were calculated online by the the Model of Emissions of Gases and Aerosols from Nature version 2.1 (MEGAN2.1). Anthropogenic emissions were based on the EDGAR HTAP v2 global emission inventory, provided on a horizontal grid resolution of 0.1o × 0.1o. Three simulations were performed employing different chemistry and aerosol mechanisms; i) RADM2 chemical mechanism and MADE/SORGAM aerosols, ii) CBMZ chemical mechanism and MOSAIC aerosols, iii) MOZART chemical mechanism and MOSAIC aerosols. Results show that the WRF/Chem model satisfactorily estimates the trace gases relative concentrations at the background sites but not at the urban and traffic sites, while some differences appear between the simulated concentrations by the three mechanisms. The resulting discrepancies between the model outcome and measurements, especially at the urban and traffic sites, suggest that a higher resolution anthropogenic emission inventory might help improve fine resolution, regional air quality modelling. Differences in the simulated concentrations by the

  7. Up-regulation of the chemo-attractive receptor ChemR23 and occurrence of apoptosis in human chondrocytes isolated from fractured calcaneal osteochondral fragments.

    Science.gov (United States)

    Sena, Paola; Manfredini, Giuseppe; Benincasa, Marta; Mariani, Francesco; Smargiassi, Alberto; Catani, Fabio; Palumbo, Carla

    2014-06-01

    To study the expression level of a panel of pro/anti-apoptotic factors and inflammation-related receptors in chondral fragments from patients undergoing surgical treatment for intra-articular calcaneal fractures, cartilage fragments were retrieved from calcaneal fractures of 20 patients subjected to surgical treatment. Primary cultures were performed using chondral fragments from fractured and control patients. Chondrocyte cultures from each patient of the fractured and control groups were subjected to immunofluorescence staining and quantitatively analyzed under confocal microscopy. Proteins extracted from the cultured chondrocytes taken from the fractured and control groups were processed for Western blot experiments and densitometric analysis. The percentage of apoptotic cells was determined using the cleaved PARP-1 antibody. The proportion of labelled cells was 35% for fractured specimens, compared with 7% for control samples. Quantification of caspase-3 active and Bcl-2 proteins in chondrocyte cultures showed a significant increase of the apoptotic process in fractured specimens compared with control ones. Fractured chondrocytes were positively stained for ChemR23 with statistically significant differences with respect to control samples. Densitometric evaluation of the immunoreactive bands confirmed these observations. Human articular chondrocytes obtained from patients with intra-articular calcaneal fractures express higher levels of pivotal pro-apoptotic factors, and of the chemo-attractive receptor ChemR23, compared with control cultures. On the basis of these observations, the authors hypothesize that consistent prolonged chondrocyte death, associated with the persistence of high levels of pro-inflammatory factors, could enhance the deterioration of cartilage tissue with consequent development of post-traumatic arthritis following intra-articular bone fracture.

  8. MEMORE AL AMIKO

    Institute of Scientific and Technical Information of China (English)

    Osmo; BULLER

    1999-01-01

    Skuis min la novajo, ke mia amiko kajkolego Dai Song’en forlais nin por iam. Lakruela fatalo foriris lin, kiam li ankoraǚ estismeze de sia laboro, plena de planoj kaj tiel ju-ha. Kun muta senpovo ni devas subii al lasenkompata trudo de la sorto, kvankam la men-so ribelas kaj rifuzas kredi ke ipovas esti vero.

  9. Ongelijkheid als beleidsvraagstuk

    NARCIS (Netherlands)

    Wilterdink, N.

    2014-01-01

    Op het hoogtepunt van de hype rond het ongelijkheidsonder­zoek van Piketty presenteerde de WRR zijn verkenningHoe ongelijk is Nederland? Voor de onafhankelijke denktank is stelling nemen in een politiek vraagstuk als dat van ongelijkheid best ingewikkeld.

  10. Comentarios al Salto Social

    Directory of Open Access Journals (Sweden)

    Facultad de Ciencias Económicas

    1995-06-01

    Full Text Available 1. El Plan considera que la política social es un componente central de la estrategia macroeconómica. A diferencia de la administración Gaviria, lo social ha dejado de ser un asunto marginal, es consustancial al desarrollo y, por tanto, se le confiere una dimensión cualitativamente diferente.

  11. Kulturmorphologie als Zivilisationskritik

    DEFF Research Database (Denmark)

    Peters, Rikke Alberg

    2010-01-01

    Der Untergang des Abendlandes wird oft als dasjenige Werk betrachtet, das am tiefsten die national gefärbte Gegenüberstellung von Kultur und Zivilisation in der Zwischenkriegszeit geprägt und propagiert hat. Wie auch bei anderen Autoren der Konservativen Revolution, vor allem bei Thomas Mann und...

  12. Abraham Kuyper als theoloog

    Directory of Open Access Journals (Sweden)

    W. H. Velema

    1989-06-01

    Full Text Available Men zou in Nederland de herdenking van Kuypers honderdvijftigste geboortedag hebben kunnen aangrijpen als een gelegenheid om diens theologie en diens levenswerk in kerk en samenleving te evalueren. Niemand kan ontkennen dat er in genoemde publicaties iets van een evaluatie is te vinden.

  13. ahadzie et al

    African Journals Online (AJOL)

    PUBLICATIONS1

    3Department of Computer Science, KNUST, Kumasi ... competencies relating to achieving the standard ... Brill et al., (2006) using a web- ... practical application of the core competencies .... culties and delays, poor coordination and com- ..... for subjective judgment and hence creating .... Ghana (Technical Document). Accra ...

  14. Aderoju et al (18)

    African Journals Online (AJOL)

    USER

    The digital aeromagnetic data were processed to produce total magnetic intensity and .... filters to TMI-RTE data as outlined by Stone et al. (2004). ... 2D-forward modeling of some ... primarily an image-based recognition of patterns, trends ...

  15. ALS (Amyotrophic Lateral Sclerosis)

    Science.gov (United States)

    ... the processes leading to cell death. Using both animal models and cell culture systems, scientists are trying to determine how and why ALS-causing gene mutations lead to the destruction of neurons. These animal models include fruit flies, zebrafish, and rodents. Initially, ...

  16. Proton irradiation studies on Al and Al5083 alloy

    Science.gov (United States)

    Bhattacharyya, P.; Gayathri, N.; Bhattacharya, M.; Gupta, A. Dutta; Sarkar, Apu; Dhar, S.; Mitra, M. K.; Mukherjee, P.

    2017-10-01

    The change in the microstructural parameters and microhardness values in 6.5 MeV proton irradiated pure Al and Al5083 alloy samples have been evaluated using different model based techniques of X-ray diffraction Line Profile Analysis (XRD) and microindendation techniques. The detailed line profile analysis of the XRD data showed that the domain size increases and saturates with irradiation dose both in the case of Al and Al5083 alloy. The corresponding microstrain values did not show any change with irradiation dose in the case of the pure Al but showed an increase at higher irradiation doses in the case of Al5083 alloy. The microindendation results showed that unirradiated Al5083 alloy has higher hardness value compared to that of unirradiated pure Al. The hardness increased marginally with irradiation dose in the case of Al5083, whereas for pure Al, there was no significant change with dose.

  17. Improved simultaneous gas-chromatographic analysis for homovanillic acid and vanillylmandelic acid in urine.

    Science.gov (United States)

    Leiendecker-Foster, C; Freier, E F

    1981-12-01

    We describe an improved gas-chromatographic method for the simultaneous quantitation of the catecholamine metabolites, homovanillic acid (3-methoxy-4-hydroxyphenylacetic acid) and vanillylmandelic acid (3-methoxy-4-hydroxymandelic acid). Our improvements in the method of Muskiet et al. (Clin. Chem. 23: 863, 1977) include a shorter program time and a longer silylation interval. Recovery and precision data obtained by this improved technique are similar to those of Muskiet et al. Vanillylmandelic acid results (y) were compared with those by the method of Pisano et al. (Clin. Chim. Acta 7: 285, 1962). The relation is expressed by the equation y = 0.52 + 1.05x (Sy . x = 2.33 mg/24 h and r = 0.997). Results for homovanillic acid (y) were compared with those by the method of Knight and Haymond (Clin. Chem. 23: 2007, 1977); the equation was y = 0.84 + 0.90x (Sy . x = 2.04 and r = 0.97). Retention times are also reported for several phenolic acids and other related compounds found in urine.

  18. Calculation of interaction of AlCl, AlCl2 and AlCl3 on Al4C3 (001) Al4CO4 (001) and Al2CO (001) planes

    Institute of Scientific and Technical Information of China (English)

    段少飞; 陈秀敏; 杨斌; 郁青春; 徐宝强; 刘大春

    2015-01-01

    To make sure the intermediate products of the carbothermic reduction of Al2O3 process, such as Al4CO4, Al2CO and Al4C3, and the interaction of AlCl, AlCl2, AlCl3 with Al4CO4, Al2CO and Al4C3, respectively, thermodynamic analyses were used to study the chloride reaction production of them under the vacuum situation. The stable structures and electronic properties of AlCl, AlCl2 and AlCl3 adsorbed on Al4CO4, Al2CO and Al4C3 were calculated by first-principles calculations by the CASTEP module in the Materials Studio program. The results show that the AlCl3 and AlCl2 molecules have decomposed on the plane of Al4C3 (001), while there are no obvious decomposition of AlCl3 and AlCl2 on Al4CO4 (001) and Al2CO (001) planes. The adsorption of AlCl on the Al4CO4 (001) and Al2CO (001) planes is stronger than that on the Al4C3(001) plane. The interaction strength of AlCl3, as well as AlCl2, with Al4CO4, Al2CO and Al4C3 is in the sequence of Al4CO4Al2CO>Al4C3.

  19. Derecho al desarrollo y globalidad

    OpenAIRE

    Álvarez Vita, Juan

    2014-01-01

    La presente disertación, que he intitulado Derecho al Desarrollo y Globalidad, consta de cuatropuntos principales:I. El derecho al desarrollo en el contexto de los derechos humanosII. La noción del derecho al desarrolloIII. El derecho al desarrollo en el marco de las llamadas generaciones de derechos humanosIV. El derecho al desarrollo y la aldea globalPalabras clave: derechos humanos, Derecho Natural, Derecho Positivo, sociedad global.

  20. Factores asociados al bajo peso al nacer

    Directory of Open Access Journals (Sweden)

    Georgina J Peraza Roque

    2001-10-01

    Full Text Available El bajo peso al nacer (BPN ha constituido un enigma en la ciencia a través de los tiempos. Múltiples son las investigaciones realizadas acerca de las causas que lo producen y las consecuencias que provoca. Su importancia no solo radica en lo que significa en la morbilidad y la mortalidad infantil, sino que estos niños tienen habitualmente múltiples problemas posteriores. El Programa para la Reducción del BPN señala que los niños nacidos con un peso inferior a los 2 500 g presentan riesgo de mortalidad 14 veces mayor durante el primer año de vida, en comparación con los niños que nacen con un peso normal a término. Dentro de los factores de riesgo del BPN se han encontrado con mayor frecuencia en estudios realizados por diferentes autores, los siguientes: el embarazo en la adolescencia, la desnutrición en la madre, el hábito de fumar, la hipertensión arterial durante el embarazo, la sepsis cervicovaginal, la anemia y los embarazos gemelares, entre otros. Es innegable la influencia que el BPN tiene sobre las futuras generaciones, por lo que debe constituir la diana de los esfuerzos que el médico y la enfermera deben desarrollar en su prevención, sobre todo en la comunidadLow birth weight has been an enigma for Science through times. A lot of research works have been carried out about its causes and consequences. The importance of LBW not only lies in its meaning for infant mortality and morbidity but also in the many problems that low birth weight children regularly face in the future. The program for the reduction of LBW points out that newborns weighing under 2500g have during his/her first year of life a mortality risk 14 times higher than newborns with a normal weight at term. Among the low birth weight risk factors, a number of studies by various authors have frequently found the following; pregnancy at adolescence; undernourishment in mothers, smoking, blood hypertension during pregnancy, cervix-vaginal sepsis; anemia, twin

  1. De GPS al mapa

    Directory of Open Access Journals (Sweden)

    Esteban Dörries

    2016-03-01

    Full Text Available Las coordenadas Lambert obtenidas a partir de mediciones con equipos GPS de mano, llamados a veces navegadores, en ciertos casos confunden al usuario, por diferir claramente de su posición real al ser graficadas en un mapa del Instituto Geográfico Nacional (IGN: Esto puede resolverse con suficiente exactitud mediante una transformación de Molodensky, seguida de la correspondiente proyección cartográfica. Sin embargo, los tres parámetros necesarios para la transformación, supuestamente válidos para Costa Rica, se encuentran en muchas variantes y producen obviamente resultados diferentes. En este trabajo se analizan los fundamentos del problema y sus posibles soluciones, culminando con un estudio comparativo de ocho casos, que permite seleccionar los valores más adecuados para los parámetros.

  2. Del crimen al amor

    Directory of Open Access Journals (Sweden)

    Óscar Osorio

    2015-01-01

    Full Text Available Este ensayo ofrece un análisis de la adaptación al cine de la novela La Virgen de los sicarios de Fernando Vallejo que hace Barbet Schroeder en el año 2000. Se demuestra cómo, a través de un sutil proceso de supresión, atenuación y/o realce de elementos fundamentales a la novela, esta adaptación resulta en un filme en el que se advierte un proyecto ético-estético diferente al del texto original y en algunos aspectos opuesto a este. Ello a pesar de que los contenidos diegéticos son bastante similares. Gracias a este proceso, el filme resulta menos abrumador que la novela.

  3. Religion als soziale Deutungspraxis

    Directory of Open Access Journals (Sweden)

    Ulrike Lingen-Ali

    2016-12-01

    Full Text Available ENGLISH: During the last decades, the topos religion transformed into a powerful category of difference, which is also relevant for educationsystems and settings. Religion as a tool to differentiate between subjects is linked with power and dominance and, thus,with ideas about the constructed identities of “the other”. With this respects, religion functions as a code to define in- andexclusions and mark “the other”, e.g. “the Muslim” in predominantly Christian societies in Europe. Critical theories on racismenable to recognize, describe and define these practices and their effects. They can provide a useful tool to question and challengeintercultural and interreligious educational approaches which potentially reproduce and, thus, strengthen cultural/religiousdifferentiations. DEUTSCH: Die Differenz- und Heterogenitätskategorie Religion hat sich in den letzten Jahren im europäischen und auch deutschsprachigenDiskursraum zu einer medial, wissenschaftlich und politisch wirkmächtigen Kategorie entwickelt. Dabei zeigt sich Religion sowohlals soziale Unterscheidungspraxis (auch in pädagogischen Arrangements, als auch als Mittel zur Identifikation und Charakterisierungbestimmter Gruppen und Individuen als religiöse Subjekte. Religion stellt in diesem Zusammenhang einen Zugehörigkeitscodedar, mit dem Personen als natio-ethno-kulturell Andere markiert werden, wie die Markierung von MuslimInnen durchAngehörige der mehrheitlich christlichen Dominanzgesellschaft zeigt. Rassismuskritische Ansätze ermöglichen es zumeist eherimplizit an Rassekonstruktionen anschließende Unterscheidungen zu erkennen und zu beschreiben, den Bedingungen ihres Wirksamwerdensnachzugehen sowie ihre Konsequenzen zu bestimmen. Eine rassismuskritische und migrationspädagogisch informierteReligionspädagogik ermöglicht AkteurInnen, weniger auf gewaltvolle Unterscheidungspraxen angewiesen zu sein undalternative Veränderungs- und Handlungsmöglichkeiten zu

  4. Carta al editor

    Directory of Open Access Journals (Sweden)

    Harry Pachajoa

    2012-02-01

    Full Text Available Recently, Valencia et al., published a very interesting article called «Lipid profile in a group of patients with Turner’s syndrome at Clínica Universitaria Bolivariana in the city of Medellín between 2000 and 2009". An article which evaluated lipid levels in patients withTurner syndrome in a Colombian clinic, the study associated results of lipid profile with karyotype and other risk factors for coronary heart disease.

  5. Augmented Reality als Bildungsenhancement?

    OpenAIRE

    Damberger, Thomas

    2015-01-01

    Die Realität, die sich mithilfe von Datenbrillen und Smartphone Applikationen in die virtuelle Welt hinein ausdehnt, erfährt eine Form des Enhancements. Ein solches Enhancement kann unter bestimmten Voraussetzungen als Bildungsenhancement verstanden werden. Der Text befasst sich mit Formen der erweiterten Realität, ferner mit dem, um was es wesentlich bei der Bildung geht und zuletzt mit den Bedingungen, die erforderlich sind, um diesem Wesentlichen mit Hilfe von augmented reality besser zum ...

  6. ChemRock: a lithogeochemical data analysis and interpretation system as a tool to the petrological study of igneous rocks and their tectonic setting; ChemRock: um sistema de analise e interpretacao de dados litogeoquimicos como ferramenta para o estudo petrologico de rochas igneas e seu contexto tectonico

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Daisy Barbosa [PETROBRAS S.A., Rio de de Janeiro, RJ (Brazil). Centro de Pesquisas (CENPES). Gerencia de Sedimentologia e Petrologia], E-mail: daisy@petrobras.com.br; Biondi, Mauro; Leta, Fabiana Rodrigues; Lima, Leonardo Pereira de; Valente, Sergio de Castro; Corval, Arthur

    2005-11-15

    Petrology of igneous rocks is strongly based on calculations of whole-rock geochemical data, which applied to a large number of samples can be very time-consuming. This paper presents ChemRock, a computer-based system used to analyze, interpret and visualize lithogeochemical data in a petrologic and geodynamic approach. It operates in a Windows platform and offers a simple and user-friendly interface. Within the same environment it is able to gather rock classification graphs used to discriminate series of tectonic paleo environments, and modules used to interpret normative (CIPW and mesonorm) and isotopic data. Besides, normalization and partition coefficients tables proposed by different authors, quantification modules of partial melting processes, crystal fractionation and binary mixture have been provided. It is capable of generating hundreds of graphs and pre-formatted tables that can be inserted in digital reports, and it is also provided with a module to generate its own reports. ChemRock is a tool to speed up petrogenetic analysis by offering methods and functionalities used in current literature. (author)

  7. Potential sources of nitrous acid (HONO) and their impacts on ozone: A WRF-Chem study in a polluted subtropical region

    Science.gov (United States)

    Zhang, Li; Wang, Tao; Zhang, Qiang; Zheng, Junyu; Xu, Zheng; Lv, Mengyao

    2016-04-01

    Current chemical transport models commonly undersimulate the atmospheric concentration of nitrous acid (HONO), which plays an important role in atmospheric chemistry, due to the lack or inappropriate representations of some sources in the models. In the present study, we parameterized up-to-date HONO sources into a state-of-the-art three-dimensional chemical transport model (Weather Research and Forecasting model coupled with Chemistry: WRF-Chem). These sources included (1) heterogeneous reactions on ground surfaces with the photoenhanced effect on HONO production, (2) photoenhanced reactions on aerosol surfaces, (3) direct vehicle and vessel emissions, (4) potential conversion of NO2 at the ocean surface, and (5) emissions from soil bacteria. The revised WRF-Chem was applied to explore the sources of the high HONO concentrations (0.45-2.71 ppb) observed at a suburban site located within complex land types (with artificial land covers, ocean, and forests) in Hong Kong. With the addition of these sources, the revised model substantially reproduced the observed HONO levels. The heterogeneous conversions of NO2 on ground surfaces dominated HONO sources contributing about 42% to the observed HONO mixing ratios, with emissions from soil bacterial contributing around 29%, followed by the oceanic source (~9%), photochemical formation via NO and OH (~6%), conversion on aerosol surfaces (~3%), and traffic emissions (~2%). The results suggest that HONO sources in suburban areas could be more complex and diverse than those in urban or rural areas and that the bacterial and/or ocean processes need to be considered in HONO production in forested and/or coastal areas. Sensitivity tests showed that the simulated HONO was sensitive to the uptake coefficient of NO2 on the surfaces. Incorporation of the aforementioned HONO sources significantly improved the simulations of ozone, resulting in increases of ground-level ozone concentrations by 6-12% over urban areas in Hong Kong and

  8. Accounting for model error in air quality forecasts: an application of 4DEnVar to the assimilation of atmospheric composition using QG-Chem 1.0

    Science.gov (United States)

    Emili, Emanuele; Gürol, Selime; Cariolle, Daniel

    2016-11-01

    Model errors play a significant role in air quality forecasts. Accounting for them in the data assimilation (DA) procedures is decisive to obtain improved forecasts. We address this issue using a reduced-order coupled chemistry-meteorology model based on quasi-geostrophic dynamics and a detailed tropospheric chemistry mechanism, which we name QG-Chem. This model has been coupled to the software library for the data assimilation Object Oriented Prediction System (OOPS) and used to assess the potential of the 4DEnVar algorithm for air quality analyses and forecasts. The assets of 4DEnVar include the possibility to deal with multivariate aspects of atmospheric chemistry and to account for model errors of a generic type. A simple diagnostic procedure for detecting model errors is proposed, based on the 4DEnVar analysis and one additional model forecast. A large number of idealized data assimilation experiments are shown for several chemical species of relevance for air quality forecasts (O3, NOx, CO and CO2) with very different atmospheric lifetimes and chemical couplings. Experiments are done both under a perfect model hypothesis and including model error through perturbation of surface chemical emissions. Some key elements of the 4DEnVar algorithm such as the ensemble size and localization are also discussed. A comparison with results of 3D-Var, widely used in operational centers, shows that, for some species, analysis and next-day forecast errors can be halved when model error is taken into account. This result was obtained using a small ensemble size, which remains affordable for most operational centers. We conclude that 4DEnVar has a promising potential for operational air quality models. We finally highlight areas that deserve further research for applying 4DEnVar to large-scale chemistry models, i.e., localization techniques, propagation of analysis covariance between DA cycles and treatment for chemical nonlinearities. QG-Chem can provide a useful tool in this

  9. Impact of vehicular emissions on the formation of fine particles in the Sao Paulo Metropolitan Area: a numerical study with the WRF-Chem model

    Science.gov (United States)

    Vara-Vela, A.; Andrade, M. F.; Kumar, P.; Ynoue, R. Y.; Muñoz, A. G.

    2016-01-01

    The objective of this work is to evaluate the impact of vehicular emissions on the formation of fine particles (PM2.5; ≤ 2.5 µm in diameter) in the Sao Paulo Metropolitan Area (SPMA) in Brazil, where ethanol is used intensively as a fuel in road vehicles. The Weather Research and Forecasting with Chemistry (WRF-Chem) model, which simulates feedbacks between meteorological variables and chemical species, is used as a photochemical modelling tool to describe the physico-chemical processes leading to the evolution of number and mass size distribution of particles through gas-to-particle conversion. A vehicular emission model based on statistical information of vehicular activity is applied to simulate vehicular emissions over the studied area. The simulation has been performed for a 1-month period (7 August-6 September 2012) to cover the availability of experimental data from the NUANCE-SPS (Narrowing the Uncertainties on Aerosol and Climate Changes in Sao Paulo State) project that aims to characterize emissions of atmospheric aerosols in the SPMA. The availability of experimental measurements of atmospheric aerosols and the application of the WRF-Chem model made it possible to represent some of the most important properties of fine particles in the SPMA such as the mass size distribution and chemical composition, besides allowing us to evaluate its formation potential through the gas-to-particle conversion processes. Results show that the emission of primary gases, mostly from vehicles, led to a production of secondary particles between 20 and 30 % in relation to the total mass concentration of PM2.5 in the downtown SPMA. Each of PM2.5 and primary natural aerosol (dust and sea salt) contributed with 40-50 % of the total PM10 (i.e. those ≤ 10 µm in diameter) concentration. Over 40 % of the formation of fine particles, by mass, was due to the emission of hydrocarbons, mainly aromatics. Furthermore, an increase in the number of small particles impaired the

  10. Modeling regional air quality and climate: improving organic aerosol and aerosol activation processes in WRF/Chem version 3.7.1

    Science.gov (United States)

    Yahya, Khairunnisa; Glotfelty, Timothy; Wang, Kai; Zhang, Yang; Nenes, Athanasios

    2017-06-01

    Air quality and climate influence each other through the uncertain processes of aerosol formation and cloud droplet activation. In this study, both processes are improved in the Weather, Research and Forecasting model with Chemistry (WRF/Chem) version 3.7.1. The existing Volatility Basis Set (VBS) treatments for organic aerosol (OA) formation in WRF/Chem are improved by considering the following: the secondary OA (SOA) formation from semi-volatile primary organic aerosol (POA), a semi-empirical formulation for the enthalpy of vaporization of SOA, and functionalization and fragmentation reactions for multiple generations of products from the oxidation of VOCs. Over the continental US, 2-month-long simulations (May to June 2010) are conducted and results are evaluated against surface and aircraft observations during the Nexus of Air Quality and Climate Change (CalNex) campaign. Among all the configurations considered, the best performance is found for the simulation with the 2005 Carbon Bond mechanism (CB05) and the VBS SOA module with semivolatile POA treatment, 25 % fragmentation, and the emissions of semi-volatile and intermediate volatile organic compounds being 3 times the original POA emissions. Among the three gas-phase mechanisms (CB05, CB6, and SAPRC07) used, CB05 gives the best performance for surface ozone and PM2. 5 concentrations. Differences in SOA predictions are larger for the simulations with different VBS treatments (e.g., nonvolatile POA versus semivolatile POA) compared to the simulations with different gas-phase mechanisms. Compared to the simulation with CB05 and the default SOA module, the simulations with the VBS treatment improve cloud droplet number concentration (CDNC) predictions (normalized mean biases from -40.8 % to a range of -34.6 to -27.7 %), with large differences between CB05-CB6 and SAPRC07 due to large differences in their OH and HO2 predictions. An advanced aerosol activation parameterization based on the Fountoukis and Nenes

  11. Rheocasting Al matrix composites

    Energy Technology Data Exchange (ETDEWEB)

    Girot, F.A.; Albingre, L.; Quenisset, J.M.; Naslain, R.

    1987-11-01

    A development status account is given for the rheocasting method of Al-alloy matrix/SiC-whisker composites, which involves the incorporation and homogeneous distribution of 8-15 vol pct of whiskers through the stirring of the semisolid matrix melt while retaining sufficient fluidity for casting. Both 1-, 3-, and 6-mm fibers of Nicalon SiC and and SiC whisker reinforcements have been experimentally investigated, with attention to the characterization of the resulting microstructures and the effects of fiber-matrix interactions. A thin silica layer is found at the whisker surface. 7 references.

  12. Teatro al aire libre

    Directory of Open Access Journals (Sweden)

    Philippe Canac

    2016-11-01

    Full Text Available Siendo cada vez más frecuentes y numerosas las peregrinaciones a la basílica de Notre Dame, de Laus (Altos Alpes, su capacidad resultaba hace tiempo insuficiente para acoger a sus peregrinos. Este fue el motivo de crear, en un terreno situado ante el atrio de la basílica, un conjunto, que permitiese celebrar misas al aire libre, ceremonias litúrgicas o representaciones de teatro religioso y que dispusiese de todas las posibilidades para conseguir la libertad del juego escénico.

  13. El culto al pixel

    OpenAIRE

    Pérez-Gómez, Miguel Ángel

    2010-01-01

    Podemos considerar el retrogaming como el culto a las plataformas antiguas y sus respectivos videojuegos, tanto de ordenador como de las consolas de 8-bits. Este artículo trata de hacer una aproximación de carácter etnográfico sobre el fenómeno del retrogaming. Podemos considerar a este colectivo como un “fandom” al uso, que posee actividades de carácter colectivo, publicaciones digitales y en papel, y convenciones en las que se venden los juegos, las consolas y hardware. Retrogaming can b...

  14. Frequently Asked Questions about ALS and the ALS Registry

    Science.gov (United States)

    ... Muscular Dystrophy Association (www.mda.org) The Les Turner ALS Foundation (www.lesturnerals.org) Back to Top ... als. Back to Top Why was incidence (new cases of ALS) not provided in the report? Date of diagnosis is needed to calculate incidence. ...

  15. Derivados vinculados al seguro.

    Directory of Open Access Journals (Sweden)

    De Paz Cobo, Sonia

    2003-01-01

    Full Text Available El presente trabajo tiene como objetivo la presentación de los derivados financieros como instrumentos de cobertura de los riesgos del seguro, así como de los principales proyectos que se desarrollan a través de los mismos, como por ejemplo los derivados sobre el clima. Hay que tener presente las pérdidas multimillonarias ocasionadas en casos como el de la banca Baring’s, o el de Orange County, por citar algunas, que si bien ciertos autores afirman que están en relación directa con el uso de estos productos, no podemos olvidar que los instrumentos derivados se desarrollaron con el objetivo principal de proteger al usuario de la posible volatilidad del activo subyacente. Ya en la industria aseguradora los derivados vinculados a tal actividad son instrumentos donde el pago se condiciona a la ocurrencia de su suceso de siniestro, o serie de sucesos múltiples que disparen las pérdidas. Tras el repaso efectuado y la descripción que este tipo de instrumentos puede tener en la gestión del riesgo por parte de la industria aseguradora, concluiremos con la exposición de las relaciones con el reaseguro tradicional así como una breve referencia al futuro de este tipo de instrumentos

  16. Gliricidia sepium al establecimiento

    Directory of Open Access Journals (Sweden)

    J. L. Valle

    2004-01-01

    Full Text Available Se asoció Cenchrus ciliaris (Cc y Gliricidia sepium (Gs para evaluar la producción de biomasa y la composición química de los forrajes en la fase de establecimiento, en el estado de Morelos, México, en condiciones de trópico seco. Se empleó un análisis de varianza con diseño en bloques al azar, en donde T1 fue pasto solo, T2 Cc más Gs con 5,000 plantas ha-1 y el T3 Cs más Gs con 14,285 plantas ha-1. Se midió la producción de forraje individual y asociado con materia seca (t MS/Ha, la altura (A en cm, la proteína cruda (PC%, las fracciones de fibra (FDN% y FDA% y la digestibilidad in vitro de la materia seca (DIVMS%. El T3 tuvo una mejor producción de biomasa (P0.05. La asociación de 14,285 plantas ha-1 de G. sepium con pasto Cenchrus ciliaris mejoró la producción de biomasa y la disponibilidad total de nutrientes por superficie cultivada al establecimiento

  17. Modeling neuronal vulnerability in ALS.

    Science.gov (United States)

    Roselli, Francesco; Caroni, Pico

    2014-08-20

    Using computational models of motor neuron ion fluxes, firing properties, and energy requirements, Le Masson et al. (2014) reveal how local imbalances in energy homeostasis may self-amplify and contribute to neurodegeneration in ALS.

  18. AL-USRCRN Station Information

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Documentation of United States Alabama Regional Climate Reference Network (AL-USRCRN) installations in 2006. Installations documented are for AL-USRCRN pilot project...

  19. AL-SIYAQ FI TARJAMAH KITAB AL-LUGHAH AL-'ARABIYAH ILA AL-LUGHAH AL-INDUNISIYAH

    Directory of Open Access Journals (Sweden)

    Devita Zuliati

    2016-06-01

    Full Text Available This study aimed at analyzing the translation of 53 poems in Tata Bahasa Arab book written by Chatibul Umam, et al. in view of the context theory. This study was based on a contextual translation theory that the understanding the right and proper context of Arabic texts translated into Indonesian plays an important role in determining the quality of a translation that is easily understood, contextual and functional. The qualitative data were read using the linguistic approach and critical translation. This study concluded that the translation work of Chatibul Umam, et al. tended to be literal not based on the complete understanding of the context, internal context (linguistic context and socio-cultural context of the texts. The role of the external context of the texts is less utilized in the translation process of poetry (nazham, so that the translation of the book is neither communicative nor functional.

  20. Dust radiative effects on atmospheric thermodynamics and tropical cyclogenesis over the Atlantic Ocean using WRF-Chem coupled with an AOD data assimilation system

    Science.gov (United States)

    Chen, Dan; Liu, Zhiquan; Davis, Chris; Gu, Yu

    2017-06-01

    This study investigated the dust radiative effects on atmospheric thermodynamics and tropical cyclogenesis over the Atlantic Ocean using the Weather Research and Forecasting Model with Chemistry (WRF-Chem) coupled with an aerosol data assimilation (DA) system. MODIS AOD (aerosol optical depth) data were assimilated with the Gridpoint Statistical Interpolation (GSI) three-dimensional variational (3DVAR) DA scheme to depict the Saharan dust outbreak events in the 2006 summer. Comparisons with Ozone Monitoring Instrument (OMI), AErosol RObotic NETwork (AERONET), and Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation (CALIPSO) observations showed that the system was capable of reproducing the dust distribution. Two sets of 180 h forecasts were conducted with the dust radiative effects activated (RE_ON) and inactivated (RE_OFF) respectively. Differences between the RE_ON and RE_OFF forecasts showed that low-altitude (high-altitude) dust inhibits (favors) convection owing to changes in convective inhibition (CIN). Heating in dust layers immediately above the boundary layer increases inhibition, whereas sufficiently elevated heating allows cooling above the boundary layer that reduces convective inhibition. Semi-direct effects in which clouds are altered by thermodynamic changes are also noted, which then alter cloud-radiative temperature (T) changes. The analysis of a tropical cyclone (TC) suppression case on 5 September shows evidence of enhanced convective inhibition by direct heating in dust, but it also suggests that the low-predictability dynamics of moist convection reduces the determinism of the effects of dust on timescales of TC development (days).

  1. Adaptation of microvolume EMIT assays for theophylline, phenobarbital, phenytoin, carbamazepine, primidone, ethosuximide, and gentamicin to a CentrifiChem chemistry analyzer.

    Science.gov (United States)

    Studts, D; Haven, G T; Kiser, E J

    1983-01-01

    We have developed microvolume EMIT procedures for theophylline, phenobarbital, phenytoin, carbamazepine, primidone, ethosuximide, and gentamicin using a centrifugal analyzer (CentrifiChem and Pipettor 1000) to reduce the manufacturer's recommended manual reagent consumption by one-sixth. In addition to developing the EMIT procedure, the performance of the analyzer and pipettor were verified. The analyzer and pipettor are capable of producing within-run precision at a 3-microliters sample volume and 210-microliters analyzer cuvette volume equal to or less than 1.5%. The performance of the EMIT procedures on the analyzer yielded spike drug recoveries of 90.8 to 106.1% for drug concentrations throughout the calibration concentration range of each assay. The percent error on standard reference material of the National Bureau of Standards ranged from a +12.0% to a -0.6% for ethosuximide, phenobarbital, phenytoin, and primidone. Patient comparison data yielded slopes from 0.930 to 1.110 for all assays. The other important feature of the adapted EMIT assay is its simplicity for use on a routine basis.

  2. Impact of anthropogenic aerosols on summer precipitation in the Beijing-Tianjin-Hebei urban agglomeration in China: Regional climate modeling using WRF-Chem

    Science.gov (United States)

    Wang, Jun; Feng, Jinming; Wu, Qizhong; Yan, Zhongwei

    2016-06-01

    The WRF model with chemistry (WRF-Chem) was employed to simulate the impacts of anthropogenic aerosols on summer precipitation over the Beijing-Tianjin-Hebei urban agglomeration in China. With the aid of a high-resolution gridded inventory of anthropogenic emissions of trace gases and aerosols, we conducted relatively long-term regional simulations, considering direct, semi-direct and indirect effects of the aerosols. Comparing the results of sensitivity experiments with and without emissions, it was found that anthropogenic aerosols tended to enhance summer precipitation over the metropolitan areas. Domain-averaged rainfall was increased throughout the day, except for the time around noon. Aerosols shifted the precipitation probability distribution from light or moderate to extreme rain. Further analysis showed that the anthropogenic aerosol radiative forcing had a cooling effect at the land surface, but a warming effect in the atmosphere. However, enhanced convective strength and updrafts accompanied by water vapor increases and cyclone-like wind shear anomalies were found in the urban areas. These responses may originate from cloud microphysical effects of aerosols on convection, which were identified as the primary cause for the summer rainfall enhancement.

  3. An efficient algorithm coupled with synthetic minority over-sampling technique to classify imbalanced PubChem BioAssay data.

    Science.gov (United States)

    Hao, Ming; Wang, Yanli; Bryant, Stephen H

    2014-01-02

    It is common that imbalanced datasets are often generated from high-throughput screening (HTS). For a given dataset without taking into account the imbalanced nature, most classification methods tend to produce high predictive accuracy for the majority class, but significantly poor performance for the minority class. In this work, an efficient algorithm, GLMBoost, coupled with Synthetic Minority Over-sampling TEchnique (SMOTE) is developed and utilized to overcome the problem for several imbalanced datasets from PubChem BioAssay. By applying the proposed combinatorial method, those data of rare samples (active compounds), for which usually poor results are generated, can be detected apparently with high balanced accuracy (Gmean). As a comparison with GLMBoost, Random Forest (RF) combined with SMOTE is also adopted to classify the same datasets. Our results show that the former (GLMBoost+SMOTE) not only exhibits higher performance as measured by the percentage of correct classification for the rare samples (Sensitivity) and Gmean, but also demonstrates greater computational efficiency than the latter (RF+SMOTE). Therefore, we hope that the proposed combinatorial algorithm based on GLMBoost and SMOTE could be extensively used to tackle the imbalanced classification problem. Published by Elsevier B.V.

  4. Surface Pressure Dependencies in the GEOS-Chem-Adjoint System and the Impact of the GEOS-5 Surface Pressure on CO2 Model Forecast

    Science.gov (United States)

    Lee, Meemong; Weidner, Richard

    2016-01-01

    In the GEOS-Chem Adjoint (GCA) system, the total (wet) surface pressure of the GEOS meteorology is employed as dry surface pressure, ignoring the presence of water vapor. The Jet Propulsion Laboratory (JPL) Carbon Monitoring System (CMS) research team has been evaluating the impact of the above discrepancy on the CO2 model forecast and the CO2 flux inversion. The JPL CMS research utilizes a multi-mission assimilation framework developed by the Multi-Mission Observation Operator (M2O2) research team at JPL extending the GCA system. The GCA-M2O2 framework facilitates mission-generic 3D and 4D-variational assimilations streamlining the interfaces to the satellite data products and prior emission inventories. The GCA-M2O2 framework currently integrates the GCA system version 35h and provides a dry surface pressure setup to allow the CO2 model forecast to be performed with the GEOS-5 surface pressure directly or after converting it to dry surface pressure.

  5. Summertime tropospheric ozone assessment over the Mediterranean region using the thermal infrared IASI/MetOp sounder and the WRF-Chem model

    Directory of Open Access Journals (Sweden)

    S. Safieddine

    2014-05-01

    Full Text Available Over the Mediterranean region, elevated tropospheric ozone (O3 values are recorded, especially in summer. We use the Infrared Atmospheric Sounding Interferometer (IASI and the Weather Research and Forecasting Model with Chemistry (WRF-Chem to understand and interpret the factors and emission sources responsible for the high O3 concentrations observed in the Mediterranean troposphere. Six years of IASI data have been analyzed and show consistent maxima during summer, with an increase of up to 22% in the [0–8] km O3 column in the eastern part of the basin compared to the middle of the basin. We analyze 2010 as an example year to investigate the processes that contribute to these summer maxima. Using two modeled O3 tracers (inflow to the model domain and local anthropogenic emissions, we show that between the surface and 2 km, O3 is mostly formed from anthropogenic emissions and above 4 km, is mostly transported from outside the domain. Evidence of stratosphere to troposphere exchanges (STE in the eastern part of the basin is shown, and corresponds with low relative humidity and high potential vorticity.

  6. COMENTARIO AL CASO PINOCHET

    Directory of Open Access Journals (Sweden)

    Alberto Contreras Clunes

    2002-01-01

    Full Text Available El fallo en el caso Pinochet tiene distintas formas de ser analizado. De partida, desde un punto de vista político, también constitucional, del derecho penal. Sin embargo, nos abocaremos al estudio desde el punto de vista procesal, en especial a lo referido al Debido Proceso. Para ello se analizará los presupuestos, la solución dada por la Excma. Corte Suprema y las consecuencias del mismo. Además, se criticará la solución dada, desde la óptica de las garantías procesales del imputado, contenidas en el nuevo proceso penal y lo dispuesto en la Constitución y la Convención Americana de Derechos Humanos. Finalmente, se argumentará en favor de una interpretación finalista y armónica de la Constitución y los tratados internacionales de derechos humanos.The verdict of the Pinochet Case has different ways of being analyzed: from the political, the constitutional, and the penal law points of view. However, we will approach this study from the legal point of view, especially to that referred to as the Proper Process. To do this, the budgets, the solution given by the Most Excellent Supreme Court, and its consequences will be analyzed. Furthermore, the given solution will be criticized from the point of view of the legal guarantees of the accused contained in the new penal process and what is contained in the Constitution and in the American Convention of Human Rights. In conclusion, we will argue in favor of a final and harmonious interpretation of the Constitution and the international agreement of human rights.

  7. 26Al and 10Be Activities of Lodranites and Winona

    Science.gov (United States)

    Herzog, G. F.; Xue, S.; Klein, J.; Juenemann, D.; Middleton, R.

    1993-07-01

    ] found a ^21Ne content of 25.2 x 10^-8 cm^3 STP/g and a low ^22Ne/^21Ne ratio of 1.071 for Winona, a find of uncertain age with heavily weathered metal. The measured ^10Be activities are also low, about half the estimated production rates. A ^21Ne production rate of about 0.314 x 10^-8 cm^3 STP/g- My would be expected under normal shielding in a body with the bulk composition of Winona [5,6]. If we assume a short terrestrial age and a constant ratio of ^10Be to ^21Ne production [7], then an exposure age on the order of 150 My is implied. Use of the measured ^26Al activity in the same way gives a shorter but more uncertain exposure age of ~110 My. The high ^26Al activity in Winona "metal" may indicate the presence of sulfide [5]. Table 1, which appears here in the hard copy, shows ^10Be and ^26Al (dpm/kg) in silicate- and metal-rich samples from lodranites and Winona. References: [1] Eugster O. and Weigel A. (1993) LPS XXIV, 453- 454. [2] Middleton R. and Klein J. (1986) Proc. Workshop Tech. Accel. Mass Spectrom., England, 76-81; Middleton R. and Klein J. (1987) Phil. Trans. R. Soc. London, A323, 121-143. [3] Feigenson and Carr (1985) Chem. Geol., 51, 19-27. [4] Schultz L. and Kruse H. (1989) Meteoritics, 24, 155-172. [5] Mason B. and Jarosewich E. (1967) GCA, 31, 1097-1099. [6] Eugster O. (1988) GCA, 52, 1649-1659. [7] Graf Th. et al. (1992) GCA, 54, 2521-2534.

  8. Carta al Editor

    Directory of Open Access Journals (Sweden)

    Darío Maldonado Romero

    1991-03-01

    Full Text Available

    Bogotá, 01 de Agosto de 1990
    Señores
    Miembros del Consejo Editorial
    Academia Nacional de Medicina
    E.S.D.

    Señores doctores:

    Con toda consideración y respeto me permito agregar algunas anotaciones al escrito del Académico Alberto Cárdenas Escobar, aparecido en el No. 22 de Medicina, para destacar algunos aspectos de la personalidad del doctor Alberto Schweitzer galardonado con el Premio Nobel de la Paz.

    A los 30 años de edad tomó una decisión dramática: Estudiar Medicina para trabajaren el África Ecuatorial. Cuando terminó sus investigaciones sobre enfermedades tropicales y sus prácticas hospitaLarias, partió para el Gabon al pequeño pueblo de Lambarené. La tarea era desconsoladora; La atención médica había que prestarla al aire libre; iba con su esposa, como enfermera y amanuense, y no se encontraba ni un intérprete, ni un ayudante. Cuando le llegaron la medicina y el equipaje hubo que acomodarlos en un viejo gallinero abandonado; el calor era insoportable y le venían enfermos de varias millas a la redonda, a pie o en Canoas.

    Las enfermedades más difundidas eran Malaria, Disentería, estreptococias y la más mortífera, la Tripanosomiasis Gambiense, para la que empezaban a llegar medicinas nuevas eficaces y las medidas preventivas como el suministro de agua potable y enmallado de ventanas impedían muchas contaminaciones.

    Pero la que causaba mayores dificultades y trabajo era la Mycobacteriasis Anestesiante, incurable, de difícil diagnóstico, afectando a varios miembros de la misma familia, de aspecto horripilante, con complicaciones neuríticas muy dolorosas, frecuente ceguera, e invalideces y procesos erisepelatososacrotéricos, que exigían acompañante para el cambio y lavado de vendas y suministro de alimentos.

    A menos de un año de

  9. Introduction to ChemView

    Science.gov (United States)

    EPA's Existing Chemicals program addresses pollution prevention, risk assessment, and risk management for chemicals in commercial use under the authority of the Toxic Substances Control Act (TSCA) and the Pollution Prevention Act (PPA)

  10. ChemSearch Journal: Submissions

    African Journals Online (AJOL)

    c/o Department of Pure and Industrial Chemistry, Bayero University, P.M.B. 3011, ... the same year a,b,c should be used immediately following the year of publication. ... The text is single-spaced; uses a 12-point font; employs italics, rather than ...

  11. Konsep Hati Menurut al-Hakim al-Tirmidzi

    Directory of Open Access Journals (Sweden)

    Ryandi Ryandi

    2014-03-01

    Full Text Available Dalam khazanah sufi, hati atau qalb adalah salah satu term sentral yang dibahas secara mendalam. Karena bagi sufi, hati adalah entitas metafisik (latifah rabbaniyyah ruhaniyyah yang dengannya manusia dapat mencapai ma’arifatullah dan mengetahui rahasia-rahasia-Nya. Salah satu sufi klasik yang mengkaji hati secara mendalam adalah Abu ‘Abdullah ibn ‘Ali ibn al-Hasan ibn Basyar al-Hakim al-Tirmidzi (w 320 H. Ia mengkonsepsikan hati sebagai entitas metafisik universal yang terkandung di dalamnya tingkatan-tingkatan batin (maqamat al-qalb, yaitu: sadr, qalb, fu’ad, dan lubb. Pemetaan ini dimunculkan sesuai dengan fungsi linguistiknya dan penggunaannya dalam al-Qur’an dan Hadis Nabi SAW. Tiap-tiap tingkatan batin tersebut berkaitan dengan tingkatan pengetahuan, keilmuan, spiritual, dan jiwa manusia. Kaitan tersebut menunjukan bahwa qalb merupakan eksistensi ruhani manusia (al-kainunah al-ruhiyyah, yang berfungsi sebagai instrumen penyempurna bagi manusia (al-jihaz al-mutakamil li al-insan yang meliputi seluruh kekuatan dan potensi manusia: ruhani, ‘aqliyah, dan kehendak, di mana manusia dengannya dapat merasa, berpikir, mengetahui, bahkan dapat mencapai ma’rifatullah dan dekat dengan-Nya.

  12. Editorial: Cartas al Editor

    Directory of Open Access Journals (Sweden)

    Guillermo Llanos

    2006-06-01

    Full Text Available En todas las revistas biomédicas del mundo existe una sección habitual denominada como el título de este editorial y que en Colombia Médica la llamamos correspondencia. Este espacio tiene como objetivo fundamental que los lectores escriban a los autores (investigadores comentando los artículos que se han publicado en números anteriores de la revista. Las cartas son, entonces, breves comentarios de desacuerdo o acuerdo (conceptual, metodológico, interpretativo sobre falencias ubicadas por un lector alerta al tema debatido en cualquiera de las secciones como en los artículos originales, editoriales, revisiones, presentación de casos, etc. publicados previamente en la revista. Las cartas deben permitir el intercambio de opiniones y formas de pensar y analizar los problemas planteados entre los autores y los lectores. En ocasiones una serie de cartas motivadas por un artículo original puede ser tan o más interesante como el artículo que generó la correspondencia. Las cartas son también un formato adecuado para comunicar un hecho novedoso de una observación clínica juiciosa no descrita antes. Un ejemplo de ello es la carta de un gineco-obstetra australiano cuando informó a Lancet los primeros efectos adversos informados de la talidomida. Colombia Médica, a pesar de mantener vigente esta sección, no ha sido muy afortunada en establecer una buena cultura del envío de cartas al editor. Pero últimamente han llegado juiciosas observaciones a las cuales se les ha dado prioridad en su publicación. Toda carta que comenta los hallazgos de un artículo es enviada a los autores para su respuesta, porque ello genera el debate académico buscado, y luego se publican, tanto la carta como su respuesta. El Estilo Vancouver recomienda que la carta y su respuesta deban ser breve, no pasar de dos o tres párrafos y contener sólo cuatro o cinco referencias. En lo posible (a menos que sea indispensable no presentar ni cuadros ni gráficos. El t

  13. Response to the Comment on Paper 'Water vapor Enhancement of Rates of Peroxy Radical Reactions', Int. J. Chem. Kinetics, 47, 395, 2015

    Energy Technology Data Exchange (ETDEWEB)

    Kumbhani, Sambhav R.; Cline, Taylor S.; Killian, Marie C.; Clark, Jared M.; Keeton, William J.; Hansen, Lee D.; Shirts, Randall B.; Robichaud, David J.; Hansen, Jaron C.

    2016-07-01

    Comments provided here aid in understanding the effect of water vapor on the rate of the self-reaction of HOCH2CH2O2 recently reported by Kumbhani et al. [1] Kumbhani et al. asserts that water vapor increases the rate of the HOCH2CH2O2 self-reaction by formation of an HOCH2CH2O2-H2O complex.

  14. Idaaratu al Wahdah al Namthiyah li at Tathwiri al Tarbiyah al Islamiyah

    Directory of Open Access Journals (Sweden)

    Ahmad Danusiri

    2016-04-01

    Full Text Available Islam, through the Quran, proclaims that its mission includes the teachings to the whole universe, Everything in the universe is maintained by Islam, and none of the symptoms are ignored. The revelations also include the traditions of the Prophet that are authentic (shahih and good (hasan in quality. Both the Quran and maqbulah hadiths are accepted by Muslims on the basis of faith. When some experts of UIN Walisongo from various disciplines try to understand the sacred words of these two resources, their understanding continues, reaching the paradigm of the unity of science which essentially unites the normative, social, and natural sciences. The effect of this paradigm has brought up an issue for the author. Is there any hadiths or Prophetic traditions that can be used as a grand theory in the management disciplines of Islamic education.To address this issue, the authors conducted a literature research with the title Development of Islamic Education Management Module. Sources of data were focused on nine books of Hadiths : Sahih al-Bukhari, Sahih al-Muslim, Sunan Abu Dawud, Sunan at-Turmudzi, Sunan an-Nasai, Sunan Ibn Majah, Sunan ad-Darimi, Muwatta Malik, and Musnad Imam Ahmad bin Hanbal in the form of digital data Lidwa Reader Software Book 9 Imam Hadith. The findings of the study stated that the meaning of the word Rabb includes: creating, nurturing, maintaining, teaching, educating, and organizing. Thus, in an academic term, the word Rabb implies a manager or leader. Meanwhile, in the concept of comprehensive manager it contains at least 14 nomenclature denotations: planning, responsibility, organization, coordination, system of employee payroll, learning, resources, humanity, principle of making it easier for the manager to the employee, motivated to achieve optimal performance, preventing unproductivity, education participation, institutional costs, monitoring, and evaluation system. Each nomenclature has numerous hadiths that could serve

  15. Impacts of heterogeneous uptake of dinitrogen pentoxide and chlorine activation on ozone and reactive nitrogen partitioning: improvement and application of the WRF-Chem model in southern China

    Science.gov (United States)

    Li, Qinyi; Zhang, Li; Wang, Tao; Tham, Yee Jun; Ahmadov, Ravan; Xue, Likun; Zhang, Qiang; Zheng, Junyu

    2016-12-01

    The uptake of dinitrogen pentoxide (N2O5) on aerosol surfaces and the subsequent production of nitryl chloride (ClNO2) can have a significant impact on the oxidising capability and thus on secondary pollutants such as ozone. The range of such an impact, however, has not been well quantified in different geographical regions. In this study, we applied the Weather Research and Forecasting coupled with Chemistry (WRF-Chem) model to investigate the impact of the N2O5 uptake processes in the Hong Kong-Pearl River Delta (HK-PRD) region, where the highest ever reported N2O5 and ClNO2 concentrations were observed in our recent field study. We first incorporated into the WRF-Chem an aerosol thermodynamics model (ISORROPIA II), recent parameterisations for N2O5 heterogeneous uptake and ClNO2 production and gas-phase chlorine chemistry. The revised model was then used to simulate the spatiotemporal distribution of N2O5 and ClNO2 over the HK-PRD region and the impact of N2O5 uptake and Cl activation on ozone and reactive nitrogen in the planetary boundary layer (PBL). The updated model can generally capture the temporal variation of N2O5 and ClNO2 observed at a mountaintop site in Hong Kong, but it overestimates N2O5 uptake and ClNO2 production. The model results suggest that under average conditions, elevated levels of ClNO2 (> 0.25 ppb within the PBL) are present in the south-western PRD, with the highest values (> 1.00 ppb) predicted near the ground surface (0-200 m above ground level; a.g.l.). In contrast, during the night when very high levels of ClNO2 and N2O5 were measured in well-processed plumes from the PRD, ClNO2 is mostly concentrated within the residual layer ( ˜ 300 m a.g.l.). The addition of N2O5 heterogeneous uptake and Cl activation reduces the NO and NO2 levels by as much as 1.93 ppb ( ˜ 7.4 %) and 4.73 ppb ( ˜ 16.2 %), respectively, and it increases the total nitrate and ozone concentrations by up to 13.45 µg m-3 ( ˜ 57.4 %) and 7.23 ppb ( ˜ 16

  16. Ozone air quality simulations with WRF-Chem (v3.5.1) over Europe: model evaluation and chemical mechanism comparison

    Science.gov (United States)

    Mar, Kathleen A.; Ojha, Narendra; Pozzer, Andrea; Butler, Tim M.

    2016-10-01

    We present an evaluation of the online regional model WRF-Chem over Europe with a focus on ground-level ozone (O3) and nitrogen oxides (NOx). The model performance is evaluated for two chemical mechanisms, MOZART-4 and RADM2, for year-long simulations. Model-predicted surface meteorological variables (e.g., temperature, wind speed and direction) compared well overall with surface-based observations, consistent with other WRF studies. WRF-Chem simulations employing MOZART-4 as well as RADM2 chemistry were found to reproduce the observed spatial variability in surface ozone over Europe. However, the absolute O3 concentrations predicted by the two chemical mechanisms were found to be quite different, with MOZART-4 predicting O3 concentrations up to 20 µg m-3 greater than RADM2 in summer. Compared to observations, MOZART-4 chemistry overpredicted O3 concentrations for most of Europe in the summer and fall, with a summertime domain-wide mean bias of +10 µg m-3 against observations from the AirBase network. In contrast, RADM2 chemistry generally led to an underestimation of O3 over the European domain in all seasons. We found that the use of the MOZART-4 mechanism, evaluated here for the first time for a European domain, led to lower absolute biases than RADM2 when compared to ground-based observations. The two mechanisms show relatively similar behavior for NOx, with both MOZART-4 and RADM2 resulting in a slight underestimation of NOx compared to surface observations. Further investigation of the differences between the two mechanisms revealed that the net midday photochemical production rate of O3 in summer is higher for MOZART-4 than for RADM2 for most of the domain. The largest differences in O3 production can be seen over Germany, where net O3 production in MOZART-4 is seen to be higher than in RADM2 by 1.8 ppb h-1 (3.6 µg m-3 h-1) or more. We also show that while the two mechanisms exhibit similar NOx sensitivity, RADM2 is approximately twice as

  17. Application of WRF/Chem-MADRID and WRF/Polyphemus in Europe – Part 1: Model description, evaluation of meteorological predictions, and aerosol–meteorology interactions

    Directory of Open Access Journals (Sweden)

    Y. Zhang

    2013-07-01

    Full Text Available Comprehensive model evaluation and comparison of two 3-D air quality modeling systems (i.e., the Weather Research and Forecast model (WRF/Polyphemus and WRF with chemistry and the Model of Aerosol Dynamics, Reaction, Ionization, and Dissolution (MADRID (WRF/Chem-MADRID are conducted over Western Europe. Part 1 describes the background information for the model comparison and simulation design, the application of WRF for January and July 2001 over triple-nested domains in Western Europe at three horizontal grid resolutions: 0.5°, 0.125°, and 0.025°, and the effect of aerosol/meteorology interactions on meteorological predictions. Nine simulated meteorological variables (i.e., downward shortwave and longwave radiation fluxes (SWDOWN and LWDOWN, outgoing longwave radiation flux (OLR, temperature at 2 m (T2, specific humidity at 2 m (Q2, relative humidity at 2 m (RH2, wind speed at 10 m (WS10, wind direction at 10 m (WD10, and precipitation (Precip are evaluated using available observations in terms of spatial distribution, domainwide daily and site-specific hourly variations, and domainwide performance statistics. The vertical profiles of temperature, dew points, and wind speed/direction are also evaluated using sounding data. WRF demonstrates its capability in capturing diurnal/seasonal variations and spatial gradients and vertical profiles of major meteorological variables. While the domainwide performance of LWDOWN, OLR, T2, Q2, and RH2 at all three grid resolutions is satisfactory overall, large positive or negative biases occur in SWDOWN, WS10, and Precip even at 0.125° or 0.025° in both months and in WD10 in January. In addition, discrepancies between simulations and observations exist in T2, Q2, WS10, and Precip at mountain/high altitude sites and large urban center sites in both months, in particular, during snow events or thunderstorms. These results indicate the model's difficulty in capturing meteorological variables in complex

  18. Modeling regional air quality and climate: improving organic aerosol and aerosol activation processes in WRF/Chem version 3.7.1

    Directory of Open Access Journals (Sweden)

    K. Yahya

    2017-06-01

    Full Text Available Air quality and climate influence each other through the uncertain processes of aerosol formation and cloud droplet activation. In this study, both processes are improved in the Weather, Research and Forecasting model with Chemistry (WRF/Chem version 3.7.1. The existing Volatility Basis Set (VBS treatments for organic aerosol (OA formation in WRF/Chem are improved by considering the following: the secondary OA (SOA formation from semi-volatile primary organic aerosol (POA, a semi-empirical formulation for the enthalpy of vaporization of SOA, and functionalization and fragmentation reactions for multiple generations of products from the oxidation of VOCs. Over the continental US, 2-month-long simulations (May to June 2010 are conducted and results are evaluated against surface and aircraft observations during the Nexus of Air Quality and Climate Change (CalNex campaign. Among all the configurations considered, the best performance is found for the simulation with the 2005 Carbon Bond mechanism (CB05 and the VBS SOA module with semivolatile POA treatment, 25 % fragmentation, and the emissions of semi-volatile and intermediate volatile organic compounds being 3 times the original POA emissions. Among the three gas-phase mechanisms (CB05, CB6, and SAPRC07 used, CB05 gives the best performance for surface ozone and PM2. 5 concentrations. Differences in SOA predictions are larger for the simulations with different VBS treatments (e.g., nonvolatile POA versus semivolatile POA compared to the simulations with different gas-phase mechanisms. Compared to the simulation with CB05 and the default SOA module, the simulations with the VBS treatment improve cloud droplet number concentration (CDNC predictions (normalized mean biases from −40.8 % to a range of −34.6 to −27.7 %, with large differences between CB05–CB6 and SAPRC07 due to large differences in their OH and HO2 predictions. An advanced aerosol activation

  19. Wet scavenging of soluble gases in DC3 deep convective storms using WRF-Chem simulations and aircraft observations: DEEP CONVECTIVE WET SCAVENGING OF GASES

    Energy Technology Data Exchange (ETDEWEB)

    Bela, Megan M. [Department of Atmospheric and Oceanic Sciences, University of Colorado Boulder, Boulder Colorado USA; Laboratory for Atmospheric and Space Physics, University of Colorado Boulder, Boulder Colorado USA; Barth, Mary C. [National Center for Atmospheric Research, Boulder Colorado USA; Toon, Owen B. [Department of Atmospheric and Oceanic Sciences, University of Colorado Boulder, Boulder Colorado USA; Laboratory for Atmospheric and Space Physics, University of Colorado Boulder, Boulder Colorado USA; Fried, Alan [Institute of Arctic and Alpine Research, University of Colorado Boulder, Boulder Colorado USA; Homeyer, Cameron R. [School of Meteorology, University of Oklahoma, Norman Oklahoma USA; Morrison, Hugh [National Center for Atmospheric Research, Boulder Colorado USA; Cummings, Kristin A. [Department of Atmospheric and Oceanic Science, University of Maryland, College Park Maryland USA; Li, Yunyao [Department of Atmospheric and Oceanic Science, University of Maryland, College Park Maryland USA; Pickering, Kenneth E. [Department of Atmospheric and Oceanic Science, University of Maryland, College Park Maryland USA; National Aeronautics and Space Administration/Goddard Space Flight Center, Greenbelt Maryland USA; Allen, Dale J. [Department of Atmospheric and Oceanic Science, University of Maryland, College Park Maryland USA; Yang, Qing [Pacific Northwest National Laboratory, Richland Washington USA; Wennberg, Paul O. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena California USA; Division of Engineering and Applied Science, California Institute of Technology, Pasadena California USA; Crounse, John D. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena California USA; St. Clair, Jason M. [National Aeronautics and Space Administration/Goddard Space Flight Center, Greenbelt Maryland USA; Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena California USA; Joint Center for Earth Systems Technology, University of Maryland, Baltimore County, Baltimore Maryland USA; Teng, Alex P. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena California USA; O' Sullivan, Daniel [U.S. Naval Academy, Annapolis Maryland USA; Huey, L. Gregory [School of Earth and Atmospheric Sciences, Georgia Institute of Technology, Atlanta Georgia USA; Chen, Dexian [School of Earth and Atmospheric Sciences, Georgia Institute of Technology, Atlanta Georgia USA; Liu, Xiaoxi [School of Earth and Atmospheric Sciences, Georgia Institute of Technology, Atlanta Georgia USA; Blake, Donald R. [Department of Chemistry, University of California, Irvine California USA; Blake, Nicola J. [Department of Chemistry, University of California, Irvine California USA; Apel, Eric C. [National Center for Atmospheric Research, Boulder Colorado USA; Hornbrook, Rebecca S. [National Center for Atmospheric Research, Boulder Colorado USA; Flocke, Frank [National Center for Atmospheric Research, Boulder Colorado USA; Campos, Teresa [National Center for Atmospheric Research, Boulder Colorado USA; Diskin, Glenn [NASA Langley Research Center, Hampton Virginia USA

    2016-04-21

    We examine wet scavenging of soluble trace gases in storms observed during the Deep Convective Clouds and Chemistry (DC3) field campaign. We conduct high-resolution simulations with the Weather Research and Forecasting model with Chemistry (WRF-Chem) of a severe storm in Oklahoma. The model represents well the storm location, size, and structure as compared with Next Generation Weather Radar reflectivity, and simulated CO transport is consistent with aircraft observations. Scavenging efficiencies (SEs) between inflow and outflow of soluble species are calculated from aircraft measurements and model simulations. Using a simple wet scavenging scheme, we simulate the SE of each soluble species within the error bars of the observations. The simulated SEs of all species except nitric acid (HNO3) are highly sensitive to the values specified for the fractions retained in ice when cloud water freezes. To reproduce the observations, we must assume zero ice retention for formaldehyde (CH2O) and hydrogen peroxide (H2O2) and complete retention for methyl hydrogen peroxide (CH3OOH) and sulfur dioxide (SO2), likely to compensate for the lack of aqueous chemistry in the model. We then compare scavenging efficiencies among storms that formed in Alabama and northeast Colorado and the Oklahoma storm. Significant differences in SEs are seen among storms and species. More scavenging of HNO3 and less removal of CH3OOH are seen in storms with higher maximum flash rates, an indication of more graupel mass. Graupel is associated with mixed-phase scavenging and lightning production of nitrogen oxides (NOx ), processes that may explain the observed differences in HNO3 and CH3OOH scavenging.

  20. Spatial and Temporal Variability of Trace Gas Columns Derived from WRF/Chem Regional Model Output: Planning for Geostationary Observations of Atmospheric Composition

    Science.gov (United States)

    Follette-Cook, M. B.; Pickering, K.; Crawford, J.; Duncan, B.; Loughner, C.; Diskin, G.; Fried, A.; Weinheimer, A.

    2015-01-01

    We quantify both the spatial and temporal variability of column integrated O3, NO2, CO, SO2, and HCHO over the Baltimore / Washington, DC area using output from the Weather Research and Forecasting model with on-line chemistry (WRF/Chem) for the entire month of July 2011, coinciding with the first deployment of the NASA Earth Venture program mission Deriving Information on Surface conditions from Column and Vertically Resolved Observations Relevant to Air Quality (DISCOVER-AQ). Using structure function analyses, we find that the model reproduces the spatial variability observed during the campaign reasonably well, especially for O3. The Tropospheric Emissions: Monitoring of Pollution (TEMPO) instrument will be the first NASA mission to make atmospheric composition observations from geostationary orbit and partially fulfills the goals of the Geostationary Coastal and Air Pollution Events (GEO-CAPE) mission. We relate the simulated variability to the precision requirements defined by the science traceability matrices of these space-borne missions. Results for O3 from 0- 2 km altitude indicate that the TEMPO instrument would be able to observe O3 air quality events over the Mid-Atlantic area, even on days when the violations of the air quality standard are not widespread. The results further indicated that horizontal gradients in CO from 0-2 km would be observable over moderate distances (= 20 km). The spatial and temporal results for tropospheric column NO2 indicate that TEMPO would be able to observe not only the large urban plumes at times of peak production, but also the weaker gradients between rush hours. This suggests that the proposed spatial and temporal resolutions for these satellites as well as their prospective precision requirements are sufficient to answer the science questions they are tasked to address.

  1. Retrievals of formaldehyde from ground-based FTIR and MAX-DOAS observations at the Jungfraujoch station and comparisons with GEOS-Chem and IMAGES model simulations

    Science.gov (United States)

    Franco, B.; Hendrick, F.; Van Roozendael, M.; Müller, J.-F.; Stavrakou, T.; Marais, E. A.; Bovy, B.; Bader, W.; Fayt, C.; Hermans, C.; Lejeune, B.; Pinardi, G.; Servais, C.; Mahieu, E.

    2015-04-01

    As an ubiquitous product of the oxidation of many volatile organic compounds (VOCs), formaldehyde (HCHO) plays a key role as a short-lived and reactive intermediate in the atmospheric photo-oxidation pathways leading to the formation of tropospheric ozone and secondary organic aerosols. In this study, HCHO profiles have been successfully retrieved from ground-based Fourier transform infrared (FTIR) solar spectra and UV-visible Multi-AXis Differential Optical Absorption Spectroscopy (MAX-DOAS) scans recorded during the July 2010-December 2012 time period at the Jungfraujoch station (Swiss Alps, 46.5° N, 8.0° E, 3580 m a.s.l.). Analysis of the retrieved products has revealed different vertical sensitivity between both remote sensing techniques. Furthermore, HCHO amounts simulated by two state-of-the-art chemical transport models (CTMs), GEOS-Chem and IMAGES v2, have been compared to FTIR total columns and MAX-DOAS 3.6-8 km partial columns, accounting for the respective vertical resolution of each ground-based instrument. Using the CTM outputs as the intermediate, FTIR and MAX-DOAS retrievals have shown consistent seasonal modulations of HCHO throughout the investigated period, characterized by summertime maximum and wintertime minimum. Such comparisons have also highlighted that FTIR and MAX-DOAS provide complementary products for the HCHO retrieval above the Jungfraujoch station. Finally, tests have revealed that the updated IR parameters from the HITRAN 2012 database have a cumulative effect and significantly decrease the retrieved HCHO columns with respect to the use of the HITRAN 2008 compilation.

  2. Simulating Dry Deposition Fluxes of PM10 and Particulate Inorganic Nitrogen over the Eastern China Seas During a Severe Asian Dust Event Using WRF-Chem Model

    Institute of Scientific and Technical Information of China (English)

    YAN Han; GAO Huiwang; YAO Xiaohong; WANG Zifa

    2012-01-01

    A WRF-Chem model including a comprehensive gas-phase nitrogen chemistry module was used to simulate a severe dust event appearing in the eastern China on 19-25 March,2002.The modeling result well reproduced PM10 concentrations in various distances from the dust sources and the transport pathway of the dust strom.The results showed that both the concentrations and the dry deposition fluxes of PM10 increased over the China seas during the dust event following the passage of a cold front system.The maximum fluxes of PM10 in the Yellow Sea and the East China Sea during the dust event were 5.5 and 8.4 times of those before the event,respectively.However,the temporal variations of the dry deposition fluxes of particulate inorganic nitrogen differed over the Yellow Sea from those over the East China Sea.Nitrate and ammonium in the whole northern China rapidly decreased because of the intrusion of dust-loaded air on 19 March.The dust plume arrived in the Yellow Sea on 20 March,decreasing the particulate inorganic nitrogen in mass concentration accordingly.The minimum dry deposition fluxes of nitrate and ammonium in the Yellow Sea were about 3/5 and 1/6 of those before the dust arrival,respectively.In contrast,when the dust plume crossed over the Yangtze Delta area,it became abundant in nitrate and ammonium and increased the concentrations and dry deposition fluxes of particulate inorganic nitrogen over the East China Sea,where the maximum dry deposition fluxes of nitrate and ammonium increased approximately by 4.1 and 2.6 times of those prior to the dust arrival.

  3. DECADE web portal: toward the integration of MaGa, EarthChem and VOTW data systems to further the knowledge on Earth degassing

    Science.gov (United States)

    Cardellini, Carlo; Frigeri, Alessandro; Lehnert, Kerstin; Ash, Jason; McCormick, Brendan; Chiodini, Giovanni; Fischer, Tobias; Cottrell, Elizabeth

    2015-04-01

    The release of volatiles from the Earth's interior takes place in both volcanic and non-volcanic areas of the planet. The comprehension of such complex process and the improvement of the current estimates of global carbon emissions, will greatly benefit from the integration of geochemical, petrological and volcanological data. At present, major online data repositories relevant to studies of degassing are not linked and interoperable. In the framework of the Deep Earth Carbon Degassing (DECADE) initiative of the Deep Carbon Observatory (DCO), we are developing interoperability between three data systems that will make their data accessible via the DECADE portal: (1) the Smithsonian Institutionian's Global Volcanism Program database (VOTW) of volcanic activity data, (2) EarthChem databases for geochemical and geochronological data of rocks and melt inclusions, and (3) the MaGa database (Mapping Gas emissions) which contains compositional and flux data of gases released at volcanic and non-volcanic degassing sites. The DECADE web portal will create a powerful search engine of these databases from a single entry point and will return comprehensive multi-component datasets. A user will be able, for example, to obtain data relating to compositions of emitted gases, compositions and age of the erupted products and coincident activity, of a specific volcano. This level of capability requires a complete synergy between the databases, including availability of standard-based web services (WMS, WFS) at all data systems. Data and metadata can thus be extracted from each system without interfering with each database's local schema or being replicated to achieve integration at the DECADE web portal. The DECADE portal will enable new synoptic perspectives on the Earth degassing process allowing to explore Earth degassing related datasets over previously unexplored spatial or temporal ranges.

  4. Coupling spectral-bin cloud microphysics with the MOSAIC aerosol model in WRF-Chem: Methodology and results for marine stratocumulus clouds

    Science.gov (United States)

    Gao, Wenhua; Fan, Jiwen; Easter, R. C.; Yang, Qing; Zhao, Chun; Ghan, Steven J.

    2016-09-01

    Aerosol-cloud interaction processes can be represented more physically with bin cloud microphysics relative to bulk microphysical parameterizations. However, due to computational power limitations in the past, bin cloud microphysics was often run with very simple aerosol treatments. The purpose of this study is to represent better aerosol-cloud interaction processes in the Chemistry version of Weather Research and Forecast model (WRF-Chem) at convection-permitting scales by coupling spectral-bin cloud microphysics (SBM) with the MOSAIC sectional aerosol model. A flexible interface is built that exchanges cloud and aerosol information between them. The interface contains a new bin aerosol activation approach, which replaces the treatments in the original SBM. It also includes the modified aerosol resuspension and in-cloud wet removal processes with the droplet loss tendencies and precipitation fluxes from SBM. The newly coupled system is evaluated for two marine stratocumulus cases over the Southeast Pacific Ocean with either a simplified aerosol setup or full-chemistry. We compare the aerosol activation process in the newly coupled SBM-MOSAIC against the SBM simulation without chemistry using a simplified aerosol setup, and the results show consistent activation rates. A longer time simulation reinforces that aerosol resuspension through cloud drop evaporation plays an important role in replenishing aerosols and impacts cloud and precipitation in marine stratocumulus clouds. Evaluation of the coupled SBM-MOSAIC with full-chemistry using aircraft measurements suggests that the new model works realistically for the marine stratocumulus clouds, and improves the simulation of cloud microphysical properties compared to a simulation using MOSAIC coupled with the Morrison two-moment microphysics.

  5. Real-time air quality forecasting over the southeastern United States using WRF/Chem-MADRID: Multiple-year assessment and sensitivity studies

    Science.gov (United States)

    Yahya, Khairunnisa; Zhang, Yang; Vukovich, Jeffrey M.

    2014-08-01

    An air quality forecasting system is a tool for protecting public health by providing an early warning system against harmful air pollutants. In this work, the online-coupled Weather Research and Forecasting Model with Chemistry with the Model of Aerosol Dynamics, Reaction, Ionization and Dissolution (WRF/Chem-MADRID) is used to forecast ozone (O3) and fine particles (PM2.5) concentrations over the southeastern U.S. for three O3 seasons from May to September in 2009, 2010, and 2011 and three winters from December to February during 2009-2010, 2010-2011, and 2011-2012. The forecasted chemical concentrations and meteorological variables are evaluated with observations from networks data in terms of spatial distribution, temporal variation, and discrete and categorical performance statistics. The model performs well for O3 and satisfactorily for PM2.5 in terms of both discrete and categorical evaluations but larger biases exist in PM species. The model biases are due to uncertainties in meteorological predictions, emissions, boundary conditions, chemical reactions, as well as uncertainties/differences in the measurement data used for evaluation. Sensitivity simulations show that using MEGAN online biogenic emissions and satellite-derived wildfire emissions result in improved performance for PM2.5 despite a degraded performance for O3. A combination of both can reduce normalize mean bias of PM2.5 from -18.3% to -11.9%. This work identifies a need to improve the accuracy of emissions by using dynamic biogenic and fire emissions that are dependent on meteorological conditions, in addition to the needs for more accurate anthropogenic emissions for urban areas and more accurate meteorological forecasts.

  6. Coupling Spectral-bin Cloud Microphysics with the MOSAIC Aerosol Model in WRF-Chem: Methodology and Results for Marine Stratocumulus Clouds

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Wenhua; Fan, Jiwen; Easter, Richard C.; Yang, Qing; Zhao, Chun; Ghan, Steven J.

    2016-08-23

    Aerosol-cloud interaction processes can be represented more physically with bin cloud microphysics relative to bulk microphysical parameterizations. However, due to computational power limitations in the past, bin cloud microphysics was often run with very simple aerosol treatments. The purpose of this study is to represent better aerosol-cloud interaction processes in the Chemistry version of Weather Research and Forecast model (WRF-Chem) at convection-permitting scales by coupling spectral-bin cloud microphysics (SBM) with the MOSAIC sectional aerosol model. A flexible interface is built that exchanges cloud and aerosol information between them. The interface contains a new bin aerosol activation approach, which replaces the treatments in the original SBM. It also includes the modified aerosol resuspension and in-cloud wet removal processes with the droplet loss tendencies and precipitation fluxes from SBM. The newly coupled system is evaluated for two marine stratocumulus cases over the Southeast Pacific Ocean with either a simplified aerosol setup or full-chemistry. We compare the aerosol activation process in the newly-coupled SBM-MOSAIC against the SBM simulation without chemistry using a simplified aerosol setup, and the results show consistent activation rates. A longer time simulation reinforces that aerosol resuspension through cloud drop evaporation plays an important role in replenishing aerosols and impacts cloud and precipitation in marine stratocumulus clouds. Evaluation of the coupled SBM-MOSAIC with full-chemistry using aircraft measurements suggests that the new model works realistically for the marine stratocumulus clouds, and improves the simulation of cloud microphysical properties compared to a simulation using MOSAIC coupled with the Morrison two-moment microphysics.

  7. The response of the equatorial tropospheric ozone to the Madden–Julian Oscillation in TES satellite observations and CAM-chem model simulation

    Directory of Open Access Journals (Sweden)

    W. Sun

    2014-06-01

    Full Text Available The Madden–Julian Oscillation (MJO is the dominant form of the atmospheric intra-seasonal oscillation, manifested by slow eastward movement (about 5 m s−1 of tropical deep convection. This study investigates the MJO's impact on equatorial tropospheric ozone (10° N–10° S in satellite observations and chemical transport model (CTM simulations. For the satellite observations, we analyze the Tropospheric Emission Spectrometer (TES level-2 ozone profile data for the period of January 2004 to June 2009. For the CTM simulations, we run the Community Atmosphere Model with chemistry (CAM-chem driven by the GOES-5 analyzed meteorological fields for the same data period as the TES measurements. Our analysis indicates that the behavior of the Total Tropospheric Column (TTC ozone at the intraseasonal time scale is different from that of the total column ozone, with the signal in the equatorial region comparable with that in the subtropics. The model simulated and satellite measured ozone anomalies agree in their general pattern and amplitude when examined in the vertical cross section (the average spatial correlation coefficient among the 8 phases is 0.63, with an eastward propagation signature at a similar phase speed as the convective anomalies (5 m s−1. The ozone anomalies on the intraseasonal time scale are about five times larger when lightning emissions of NOx are included in the simulation than when they are not. Nevertheless, large-scale advection is the primary driving force for the ozone anomalies associated with the MJO. The variability related to the MJO for ozone reaches up to 47% of the total variability (ranging from daily to interannual, indicating the MJO should be accounted for in simulating ozone perturbations in the tropics.

  8. Sensitivity of the WRF-Chem (V3.6.1) model to different dust emission parametrisation: assessment in the broader Mediterranean region

    Science.gov (United States)

    Flaounas, Emmanouil; Kotroni, Vassiliki; Lagouvardos, Konstantinos; Klose, Martina; Flamant, Cyrille; Giannaros, Theodore M.

    2017-08-01

    In this study we aim to assess the WRF-Chem model capacity to reproduce dust transport over the eastern Mediterranean. For this reason, we compare the model aerosol optical depth (AOD) outputs to observations, focusing on three key regions: North Africa, the Arabian Peninsula and the eastern Mediterranean. Three sets of four simulations have been performed for the 6-month period of spring and summer 2011. Each simulation set uses a different dust emission parametrisation and for each parametrisation, the dust emissions are multiplied with various coefficients in order to tune the model performance. Our assessment approach is performed across different spatial and temporal scales using AOD observations from satellites and ground-based stations, as well as from airborne measurements of aerosol extinction coefficients over the Sahara. Assessment over the entire domain and simulation period shows that the model presents temporal and spatial variability similar to observed AODs, regardless of the applied dust emission parametrisation. On the other hand, when focusing on specific regions, the model skill varies significantly. Tuning the model performance by applying a coefficient to dust emissions may reduce the model AOD bias over a region, but may increase it in other regions. In particular, the model was shown to realistically reproduce the major dust transport events over the eastern Mediterranean, but failed to capture the regional background AOD. Further comparison of the model simulations to airborne measurements of vertical profiles of extinction coefficients over North Africa suggests that the model realistically reproduces the total atmospheric column AOD. Finally, we discuss the model results in two sensitivity tests, where we included finer dust particles (less than 1 µm) and changed accordingly the dust bins' mass fraction.

  9. Retrievals of formaldehyde from ground-based FTIR and MAX-DOAS observations at the Jungfraujoch station and comparisons with GEOS-Chem and IMAGES model simulations

    Directory of Open Access Journals (Sweden)

    B. Franco

    2015-04-01

    Full Text Available As an ubiquitous product of the oxidation of many volatile organic compounds (VOCs, formaldehyde (HCHO plays a key role as a short-lived and reactive intermediate in the atmospheric photo-oxidation pathways leading to the formation of tropospheric ozone and secondary organic aerosols. In this study, HCHO profiles have been successfully retrieved from ground-based Fourier transform infrared (FTIR solar spectra and UV-visible Multi-AXis Differential Optical Absorption Spectroscopy (MAX-DOAS scans recorded during the July 2010–December 2012 time period at the Jungfraujoch station (Swiss Alps, 46.5° N, 8.0° E, 3580 m a.s.l.. Analysis of the retrieved products has revealed different vertical sensitivity between both remote sensing techniques. Furthermore, HCHO amounts simulated by two state-of-the-art chemical transport models (CTMs, GEOS-Chem and IMAGES v2, have been compared to FTIR total columns and MAX-DOAS 3.6–8 km partial columns, accounting for the respective vertical resolution of each ground-based instrument. Using the CTM outputs as the intermediate, FTIR and MAX-DOAS retrievals have shown consistent seasonal modulations of HCHO throughout the investigated period, characterized by summertime maximum and wintertime minimum. Such comparisons have also highlighted that FTIR and MAX-DOAS provide complementary products for the HCHO retrieval above the Jungfraujoch station. Finally, tests have revealed that the updated IR parameters from the HITRAN 2012 database have a cumulative effect and significantly decrease the retrieved HCHO columns with respect to the use of the HITRAN 2008 compilation.

  10. Malamih al-Ashwat al-'Arabiyyah wa Makharijaha

    Directory of Open Access Journals (Sweden)

    Amrah Muhammad Kasim

    2015-12-01

    Full Text Available This writing discusses on al-ashwat al-‘arabiyyah that is known with “phonetic” term. It talks and interprets makharij al-huruf or place for producing sounds and also processing production of sounds by parts of mouth in Arabic language. The problems of sounds and its systems in Arabic language have been conducted by the scholars of al-ashwat al-‘arabiyyah attractively, neatly, and detail and gotten ahead the phonetic western scholars. Part of their analysis results formulate the study about al-ashwat al-sakinah (al-Shamit is known with vocal and consonant sounds in research questions shawait – shawamit. Ibnu Jinni has formulated “harakat”(wowel in Arabic language and dimension of letter  mad and liyn on alif  letter - waw - ya’ (ا و ي, from these letters create  harakat fathah, dammah, and kasrah. Moreover, in this writing also exist the description of hija’i letters and its makhraj that are correct from parts of mouth and the unity of coordinative sounds that produce sounds in morphemes arrangement, in one word that produces meaning. The result of phonological study has divided al-ashwat to be kinds of sound like the pronounced sounds, produced sounds from mouth, and heard sound.

  11. Kirchengeschichte als Ketzergeschichte

    Directory of Open Access Journals (Sweden)

    Susanne Lanwerd

    2006-07-01

    Full Text Available Die katholische Theologin Daniela Müller spricht am Ende ihres Buches von der „Notwendigkeit der Ketzerei“ und begründet diesen Gedanken wie folgt: „‚Ketzer‘ und ‚Ketzerinnen‘ sind die dunklen Geschwister, ohne die man nicht so wäre wie man ist, die man deshalb so bekämpft, weil sie solch starke Gefühle mit uns teilen, weil sie die gleichen Eltern, den gleichen Ursprung haben wie wir und das gleiche Ziel: zur Familie Gottes zu gehören"; die Kirche als „Hüterin der Glaubenswahrheit“ solle daher die „Ketzergeschichte […] in den immerwährenden Prozess der Wahrheitsfindung“ einbeziehen (S. 233 f.. In diesen Prozess will auch die Autorin mit ihrer Studie eingreifen, und zwar am Beispiel der Katharerinnen, deren Geschichte sie für den Zeitraum von 1143 bis 1275 rekonstruiert; sie verfolgt das fragwürdige Ziel, die Geschichte der Katharerinnen im Modus einer emotionalen und identifikatorischen „Aneignung“ dem „eigenen Leben, der eigenen Sinngebung, der eigenen Verarbeitung“ integrieren zu wollen (S. 15.

  12. Porosity of porous Al alloys

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Two porosity models of porous Al alloys with different pore types (ball and polygon shape) were established. The experimental results coincide well with theoretical computations. The porosity of Al alloys (Prc) consists of three parts, porosity caused by preform particles (Prp), additional porosity (Pra), and porosity caused by solidification shrinkage (Prs). Prp is the main part of Prc while Pra is the key for fabricating porous Al alloys successfully in spite of its little contribution to Prc.

  13. The Evolution of Al Qaeda

    Science.gov (United States)

    2007-06-15

    www.carleton.ca/cciss/res_docs/itac/gendron_e.pdf; Internet. 26Muhammad Abd al-salam Faraj, Al-Farīdah al-Ghā’ibah, trans. Johannes J.G. Jansen and... Theo Van Gogh.91 Hoffman also supports the idea proposed by other experts like Benjamin Orbach and Keith Blanchard of the Congressional Research...religious intolerance over cartoons in Danish newspapers, the assassination of Theo Van Goeh, and increasing discontent among disassociated Muslim

  14. Conduction electron spin resonance in the α-Yb1-xFexAlB4 (0 ⩽ x ⩽ 0.50) and α-LuAlB4 compounds

    Science.gov (United States)

    Holanda, L. M.; Lesseux, G. G.; Magnavita, E. T.; Ribeiro, R. A.; Nakatsuji, S.; Kuga, K.; Fisk, Z.; Oseroff, S. B.; Urbano, R. R.; Rettori, C.; Pagliuso, P. G.

    2015-06-01

    β-YbAlB4 has become one of the most studied heavy fermion systems since its discovery due to its remarkable physical properties. This system is the first reported Yb-based heavy-fermion superconductor (HFS) for which the low-T superconducting state emerges from a non-fermi-liquid (NFL) normal state associated with quantum criticality Nakatsuji et al 2008 Nature 4 603. Additionally, it presents a striking and unprecedented electron spin resonance (ESR) signal which behaves as a conduction electron spin resonance (CESR) at high temperatures and acquires features of the Yb3+ local moment ESR at low temperatures. The latter, also named Kondo quasiparticles spin resonance (KQSR), has been defined as a 4f-ce strongly coupled ESR mode that behaves as a local probe of the Kondo quasiparticles in a quantum critical regime, Holanda et al 2011 Phys. Rev. Lett. 107 026402. Interestingly, β-YbAlB4 possesses a previously known structural variant, namely the α-YbAlB4, phase which is a paramagnetic Fermi liquid (FL) at low temperatures Macaluso et al 2007 Chem. Mater. 19 1918. However, it has been recently suggested that the α-YbAlB4 phase may be tuned to NFL behavior and/or magnetic ordering as the compound is doped with Fe. Here we report ESR studies on the α-Yb1-xFexAlB4 (0 ⩽ x ⩽ 0.50) series as well as on the reference compound α-LuAlB4. For all measured samples, the observed ESR signal behaves as a CESR in the entire temperature range (10 K ≲ T ≲ 300 K) in clear contrast with what has been observed for β-YbAlB4. This striking result indicates that the proximity to a quantum critical point is crucial to the occurrence of a KQSR signal.

  15. Conduction electron spin resonance in the α-Yb1-xFexAlB4 (0 ⩽ x ⩽ 0.50) and α-LuAlB4 compounds.

    Science.gov (United States)

    Holanda, L M; Lesseux, G G; Magnavita, E T; Ribeiro, R A; Nakatsuji, S; Kuga, K; Fisk, Z; Oseroff, S B; Urbano, R R; Rettori, C; Pagliuso, P G

    2015-07-01

    β-YbAlB4 has become one of the most studied heavy fermion systems since its discovery due to its remarkable physical properties. This system is the first reported Yb-based heavy-fermion superconductor (HFS) for which the low-T superconducting state emerges from a non-fermi-liquid (NFL) normal state associated with quantum criticality Nakatsuji et al 2008 Nature 4 603. Additionally, it presents a striking and unprecedented electron spin resonance (ESR) signal which behaves as a conduction electron spin resonance (CESR) at high temperatures and acquires features of the Yb(3+) local moment ESR at low temperatures. The latter, also named Kondo quasiparticles spin resonance (KQSR), has been defined as a 4f-ce strongly coupled ESR mode that behaves as a local probe of the Kondo quasiparticles in a quantum critical regime, Holanda et al 2011 Phys. Rev. Lett. 107 026402. Interestingly, β-YbAlB4 possesses a previously known structural variant, namely the α-YbAlB4, phase which is a paramagnetic Fermi liquid (FL) at low temperatures Macaluso et al 2007 Chem. Mater. 19 1918. However, it has been recently suggested that the α-YbAlB4 phase may be tuned to NFL behavior and/or magnetic ordering as the compound is doped with Fe. Here we report ESR studies on the α-Yb1-xFexAlB4 (0 ⩽ x ⩽ 0.50) series as well as on the reference compound α-LuAlB4. For all measured samples, the observed ESR signal behaves as a CESR in the entire temperature range (10 K ≲ T ≲ 300 K) in clear contrast with what has been observed for β-YbAlB4. This striking result indicates that the proximity to a quantum critical point is crucial to the occurrence of a KQSR signal.

  16. Al versus Si competition in FeSiAl alloys

    Energy Technology Data Exchange (ETDEWEB)

    Legarra, E. [Dpto. Electricidad y Electronica, Facultad de Ciencia y Tecnologia, Universidad del Pais Vasco (UPV/EHU), CP 644, 48080 Bilbao (Spain)], E-mail: estibaliz.legarra@ehu.es; Apinaniz, E. [Dpto. Fisica Aplicada I, Escuela de Ingenieria Tecnica Superior, Universidad del Pais Vasco, Alameda de Urquijo s/n 48013 Bilbao (Spain); Plazaola, F. [Dpto. Electricidad y Electronica, Facultad de Ciencia y Tecnologia, Universidad del Pais Vasco (UPV/EHU), CP 644, 48080 Bilbao (Spain); Jimenez, J.A. [Centro Nacional de Investigaciones Metalurgicas (CENIM), Avda. Gregorio del amo 8, 28040 Madrid (Spain); Pierna, A.R. [Chemical Engineering and Environmental Department, UPV/EHU, Box 1379, 20008 San Sebastian (Spain)

    2008-10-15

    In FeSiAl alloys, when Si substitutes for Al, important changes take place in the magnetism as well as in the structural properties. Alloys in the two composition series Fe{sub 75}Al{sub 25-x}Si{sub x} (x=0, 7.5, 12.5, 17.5, 25) and Fe{sub 70}Al{sub 30-x}Si{sub x} (x=0, 9, 15, 21, 30) were prepared by induction melting; afterwards they were crushed and then annealed in order to recover the DO{sub 3} stable phase. The deformed FeAl samples show larger lattice parameters than the ordered ones; however, this difference ({delta}a) decreases when Si substitutes for Al until it becomes zero (i.e. until the ordered samples and the deformed ones have the same lattice parameters). This trend is the same for both sample series and does not depend on the Fe content of the alloy. However, the magnetization has a different behaviour depending on the Fe content. For deformed Fe{sub 75}Al{sub 25-x}Si{sub x} alloys the saturation magnetization decreases with increasing Si content while for Fe{sub 70}Al{sub 30-x}Si{sub x} deformed alloys the saturation magnetization has a plateau in which the saturation magnetization values do not vary.

  17. Reply to `Extended Rejoinder to "Extended Comment on "One-Range Addition Theorems for Coulomb Interaction Potential and Its Derivatives" by I. I. Guseinov (Chem. Phys. Vol. 309 (2005), pp. 209 - 211)", arXiv:0706.0975v2"

    CERN Document Server

    Weniger, Ernst Joachim

    2007-01-01

    In the years from 2001 to 2006, Guseinov and his coworkers published 40 articles on the derivation and application of one-range addition theorems. In E. J. Weniger, Extended Comment on ``One-Range Addition Theorems for Coulomb Interaction Potential and Its Derivatives'' by I. I. Guseinov (Chem. Phys. Vol. 309 (2005), pp. 209 - 213), arXiv:0704.1088v2 [math-ph], it was argued that Guseinov's treatment of one-range addition theorems is at best questionable and in some cases fundamentally flawed. In I. I. Guseinov, Extended Rejoinder to "Extended Comment on "One-Range Addition Theorems for Coulomb Interaction Potential and Its Derivatives'' by I. I. Guseinov (Chem. Phys. and Vol. 309 (2005)'', pp. 209-213), arXiv:0706.0975v2 [physics.chem-ph], these claims were disputed. To clarify the situation, the most serious mathematical flaws in Guseinov's treatment of one-range addition theorems are discussed in more depth.

  18. Interfacial characterization of Al-Al thermocompression bonds

    Energy Technology Data Exchange (ETDEWEB)

    Malik, N., E-mail: nishantmalik1987@gmail.com [Centre for Materials Science and Nanotechnology, University of Oslo, P.O. Box 1032, Blindern, N-0315 Oslo (Norway); SINTEF ICT, Department of Microsystems and Nanotechnology, P.O. Box 124 Blindern, N-0314 Oslo (Norway); Carvalho, P. A. [SINTEF Materials and Chemistry, Department of Materials and Nanotechnology, P.O. Box 124 Blindern, N-0314 Oslo (Norway); Poppe, E. [SINTEF ICT, Department of Microsystems and Nanotechnology, P.O. Box 124 Blindern, N-0314 Oslo (Norway); Finstad, T. G. [Centre for Materials Science and Nanotechnology, University of Oslo, P.O. Box 1032, Blindern, N-0315 Oslo (Norway)

    2016-05-28

    Interfaces formed by Al-Al thermocompression bonding were studied by the transmission electron microscopy. Si wafer pairs having patterned bonding frames were bonded using Al films deposited on Si or SiO{sub 2} as intermediate bonding media. A bond force of 36 or 60 kN at bonding temperatures ranging from 400–550 °C was applied for a duration of 60 min. Differences in the bonded interfaces of 200 μm wide sealing frames were investigated. It was observed that the interface had voids for bonding with 36 kN at 400 °C for Al deposited both on Si and on SiO{sub 2}. However, the dicing yield was 33% for Al on Si and 98% for Al on SiO{sub 2}, attesting for the higher quality of the latter bonds. Both a bond force of 60 kN applied at 400 °C and a bond force of 36 kN applied at 550 °C resulted in completely bonded frames with dicing yields of, respectively, 100% and 96%. A high density of long dislocations in the Al grains was observed for the 60 kN case, while the higher temperature resulted in grain boundary rotation away from the original Al-Al interface towards more stable configurations. Possible bonding mechanisms and reasons for the large difference in bonding quality of the Al films deposited on Si or SiO{sub 2} are discussed.

  19. Thermal Modeling of Al-Al and Al-Steel Friction Stir Spot Welding

    Science.gov (United States)

    Jedrasiak, P.; Shercliff, H. R.; Reilly, A.; McShane, G. J.; Chen, Y. C.; Wang, L.; Robson, J.; Prangnell, P.

    2016-09-01

    This paper presents a finite element thermal model for similar and dissimilar alloy friction stir spot welding (FSSW). The model is calibrated and validated using instrumented lap joints in Al-Al and Al-Fe automotive sheet alloys. The model successfully predicts the thermal histories for a range of process conditions. The resulting temperature histories are used to predict the growth of intermetallic phases at the interface in Al-Fe welds. Temperature predictions were used to study the evolution of hardness of a precipitation-hardened aluminum alloy during post-weld aging after FSSW.

  20. Explosive destruction of 26Al

    Science.gov (United States)

    Kahl, D.; Yamaguchi, H.; Shimizu, H.; Abe, K.; Beliuskina, O.; Cha, S. M.; Chae, K. Y.; Ge, Z.; Hayakawa, S.; Kwag, M. S.; Kim, D. H.; Moon, J. Y.; Park, S. Y.; Yang, L.

    2017-09-01

    The γ -ray emission associated with the radioactive decay of 26Al is one of the key pieces of observational evidence indicating stellar nucleosynthesis is an ongoing process in our Galaxy, and it was the first such radioactivity to be detected. Despite numerous efforts in stellar modeling, observation, nuclear theory, and nuclear experiment over the past four decades, the precise sites and origin of Galactic ^{26} Al remain elusive. We explore the present experimental knowledge concerning the destruction of ^{26} Al in massive stars. The precise stellar rates of neutron-induced reactions on ^{26} Al, such as (n,p) and (n, α , have among the largest impacts on the total ^{26} Al yield. Meanwhile, reactions involving the short-lived isomeric state of ^{26} Al such as radiative proton capture are highly-uncertain at present. Although we presented on-going experimental work from n_TOF at CERN with an ^{26} Al target, the present proceeding focuses only on the ^{26} Al isomeric radioactive beam production aspect and the first experimental results at CRIB.

  1. Philosophieren als Unterrichtsprinzip im Mathematikunterricht

    Science.gov (United States)

    Meerwaldt, Diana

    Philosophieren und Mathematik scheinen zunächst gegensätzliche Bereiche zu sein, die sich kaum vereinbaren lassen. Dies trifft für eine Auffassung zu, die Philosophieren als "Gerede" disqualifiziert und Mathematik als eine reine "Formelwissenschaft" begreift. Beide Auffassungen werden den Gegenständen nicht gerecht.

  2. 81 - 87 Iwuala et al.

    African Journals Online (AJOL)

    User

    given to patients suffering from kidney diseases. (Okujagu et al., 2006). ... management of rheumatism has been documented. (Ikewuchi et al . ... such as light, water as well as salinity are important variables ..... Ecotoxicology and Environmental Safety, 60: 324- ... Nigerian Journal of Pharmacy, 11: 117-118. Sofowora, A.

  3. Comment on "Thermodynamic properties of rock-salt ZnO" by Leitner et al. [Thermochimica Acta 572 (2013) 1-5

    OpenAIRE

    2013-01-01

    Very recently Leitner et al. [Thermochimica Acta 572 (2013) 1-5] have tried to extract the thermodynamic data of rock-salt ZnO from ab initio and experimental data available in the literature. In this Comment we show that neglecting (i) the strongly pronounced kinetic features of the pressure-induced phase transition in ZnO at room temperature and (ii) results of calorimetric measurements available in the literature [Russ. Chem. Bull. 59 (2010) 325-328] makes the proposed set of thermodynamic...

  4. Analysis of CO in the tropical troposphere using Aura satellite data and the GEOS-Chem model: insights into transport characteristics of the GEOS meteorological products

    Directory of Open Access Journals (Sweden)

    Junhua Liu

    2010-12-01

    Full Text Available We use the GEOS-Chem chemistry-transport model (CTM to interpret the spatial and temporal variations of tropical tropospheric CO observed by the Microwave Limb Sounder (MLS and the Tropospheric Emission Spectrometer (TES. In so doing, we diagnose and evaluate transport in the GEOS-4 and GEOS-5 assimilated meteorological fields that drive the model, with a particular focus on vertical mixing at the end of the dry season when convection moves over the source regions. The results indicate that over South America, deep convection in both GEOS-4 and GEOS-5 decays at too low an altitude early in the wet season, and the source of CO from isoprene in the model (MEGAN v2.1 is too large, causing a lag in the model's seasonal maximum of CO compared to MLS CO in the upper troposphere (UT. TES and MLS data reveal problems with excessive transport of CO to the eastern equatorial Pacific and lofting in the ITCZ in August and September, particularly in GEOS-4. Over southern Africa, GEOS-4 and GEOS-5 simulations match the phase of the observed CO variation from the lower troposphere (LT to the UT fairly well, although the magnitude of the seasonal maximum is underestimated considerably due to low emissions in the model. A sensitivity run with increased emissions leads to improved agreement with observed CO in the LT and middle troposphere (MT, but the amplitude of the seasonal variation is too high in the UT in GEOS-4. Difficulty in matching CO in the LT and UT implies there may be overly vigorous vertical mixing in GEOS-4 early in the wet season. Both simulations and observations show a time lag between the peak in fire emissions (July and August and in CO (September and October. We argue that it is caused by the prevailing subsidence in the LT until convection moves south in September, as well as the low sensitivity of TES data in the LT over the African Plateau. The MLS data suggest that too much CO has been transported from fires in northern Africa to the UT

  5. Simulating the meteorology and PM10 concentrations in Arizona dust storms with the Weather Research and Forecasting model with Chemistry (Wrf-Chem).

    Science.gov (United States)

    Hyde, Peter; Mahalov, Alex; Li, Jialun

    2017-07-24

    Nine dust storms in south-central Arizona, USA were simulated with the Weather Research and Forecasting with Chemistry model (WRF-Chem) at 2-km resolution. The windblown dust emission algorithm was the Air Force Weather Agency model. In comparison with ground-based PM10 observations, the model unevenly reproduces the dust storm events. The model adequately estimates the location and timing of the events, but it is unable to precisely replicate the magnitude and timing of the elevated hourly concentrations of particles 10 microns and smaller ([PM10]).Furthermore, the model under-estimated [PM10] in highly agricultural Pinal County because it under-estimated surface wind speeds and because the model's erodible fractions of the land surface data were too coarse to effectively resolve the active and abandoned agricultural lands. In contrast, the model over-estimated [PM10] in western Arizona along the Colorado River because it generated daytime sea breezes (from the nearby Gulf of California) whose surface-layer speeds were too strong. In Phoenix the model's performance depended on the event, with both under- and over-estimations partly due to incorrect representation of urban features. Sensitivity tests indicate that [PM10] highly rely on meteorological forcing. Increasing the fraction of erodible surfaces in the Pinal County agricultural areas improved the simulation of [PM10] in that region. Both 24-hr and 1-hr measured [PM10] were, for the most part, and especially in Pinal County, extremely elevated, with the former exceeding the health standard by as much as tenfold and the latter exceeding health-based guidelines by as much as seventy-fold. Monsoonal thunderstorms not only produce elevated [PM10], but also cause flash floods and disrupt water resource deliveries. Given the severity and frequency of these dust storms, and conceding that the modeling system applied in this work did not produce the desired agreement between simulations and observations, additional

  6. Sensitivity of chemistry-transport model simulations to the duration of chemical and transport operators: a case study with GEOS-Chem v10-01

    Science.gov (United States)

    Philip, Sajeev; Martin, Randall V.; Keller, Christoph A.

    2016-05-01

    Chemistry-transport models involve considerable computational expense. Fine temporal resolution offers accuracy at the expense of computation time. Assessment is needed of the sensitivity of simulation accuracy to the duration of chemical and transport operators. We conduct a series of simulations with the GEOS-Chem chemistry-transport model at different temporal and spatial resolutions to examine the sensitivity of simulated atmospheric composition to operator duration. Subsequently, we compare the species simulated with operator durations from 10 to 60 min as typically used by global chemistry-transport models, and identify the operator durations that optimize both computational expense and simulation accuracy. We find that longer continuous transport operator duration increases concentrations of emitted species such as nitrogen oxides and carbon monoxide since a more homogeneous distribution reduces loss through chemical reactions and dry deposition. The increased concentrations of ozone precursors increase ozone production with longer transport operator duration. Longer chemical operator duration decreases sulfate and ammonium but increases nitrate due to feedbacks with in-cloud sulfur dioxide oxidation and aerosol thermodynamics. The simulation duration decreases by up to a factor of 5 from fine (5 min) to coarse (60 min) operator duration. We assess the change in simulation accuracy with resolution by comparing the root mean square difference in ground-level concentrations of nitrogen oxides, secondary inorganic aerosols, ozone and carbon monoxide with a finer temporal or spatial resolution taken as "truth". Relative simulation error for these species increases by more than a factor of 5 from the shortest (5 min) to longest (60 min) operator duration. Chemical operator duration twice that of the transport operator duration offers more simulation accuracy per unit computation. However, the relative simulation error from coarser spatial resolution generally

  7. Evaluation of the importance of wet scavenging for the May 29, 2012 DC3 severe storm case using results from WRF-chem simulations

    Science.gov (United States)

    Bela, Megan; Barth, Mary; Toon, Owen; Morrison, Hugh; Cummings, Kristin; Pickering, Kenneth; Weisman, Morris; Manning, Kevin; Romine, Glen; Wang, Wei

    2013-04-01

    Deep convective thunderstorms affect the vertical distribution of chemical species through vertical transport, wet scavenging of soluble species as well as aqueous and ice chemistry. This work focuses on the impact of wet scavenging on the vertical distribution of chemical species in the May 29 Oklahoma thunderstorm from the DC3 (Deep Convective Clouds and Chemistry) field campaign, which took place in the central US in May-June 2012. Cloud-resolving simulations were conducted with the Weather Research and Forecasting with Chemistry (WRF-Chem) model, with a 15 km grid encompassing the continental US. The wet scavenging scheme from Neu and Prather (ACP, 2012), implemented for MOZART chemistry, is coupled to the Morrison microphysics scheme. The Grell 3D convective scheme, RRTMG radiation and the GOCART aerosol scheme with direct radiative effects are utilized, as well a lightning NOx scheme based on Price and Rind (1992) using the parameterized level of neutral buoyancy. Chemical initial and boundary conditions are provided by the MOZART global chemistry model and meteorology was forced with DART analyses from the field campaign. Emissions are estimated from the 2005 National Emissions Inventory (NEI), NCAR's Fire Inventory (FINN) emissions model and the Model of Emissions of Gases and Aerosols from Nature (MEGAN). Simulations with and without wet scavenging are conducted to evaluate the impact of wet scavenging within the storm on vertical distributions. The simulation meteorology is evaluated by comparison with upper air and precipitation analyses and NEXRAD radar reflectivity, as well as meteorological soundings and surface station data. Vertical distributions of chemical species of varying solubilities within the storm and immediately surrounding the storm are compared with observations from the GV and DC8 aircraft in storm inflow and outflow regions. NOx is underpredicted by the model in upper levels, likely due to underestimated lightning NOx production. In

  8. Application of WRF/Chem-MADRID and WRF/Polyphemus in Europe – Part 1: Model description and evaluation of meteorological predictions

    Directory of Open Access Journals (Sweden)

    C. Seigneur

    2013-02-01

    Full Text Available Comprehensive model evaluation and comparison of two 3-D air quality modeling systems (i.e. the Weather Research and Forecast model (WRF/Polyphemus and WRF with chemistry and the Model of Aerosol Dynamics, Reaction, Ionization, and Dissolution (MADRID (WRF/Chem-MADRID are conducted over western Europe. Part 1 describes the background information for the model comparison and simulation design, as well as the application of WRF for January and July 2001 over triple-nested domains in western Europe at three horizontal grid resolutions: 0.5°, 0.125°, and 0.025°. Six simulated meteorological variables (i.e. temperature at 2 m (T2, specific humidity at 2 m (Q2, relative humidity at 2 m (RH2, wind speed at 10 m (WS10, wind direction at 10 m (WD10, and precipitation (Precip are evaluated using available observations in terms of spatial distribution, domainwide daily and site-specific hourly variations, and domainwide performance statistics. WRF demonstrates its capability in capturing diurnal/seasonal variations and spatial gradients of major meteorological variables. While the domainwide performance of T2, Q2, RH2, and WD10 at all three grid resolutions is satisfactory overall, large positive or negative biases occur in WS10 and Precip even at 0.025°. In addition, discrepancies between simulations and observations exist in T2, Q2, WS10, and Precip at mountain/high altitude sites and large urban center sites in both months, in particular, during snow events or thunderstorms. These results indicate the model's difficulty in capturing meteorological variables in complex terrain and subgrid-scale meteorological phenomena, due to inaccuracies in model initialization parameterization (e.g. lack of soil temperature and moisture nudging, limitations in the physical parameterizations of the planetary boundary layer (e.g. cloud microphysics, cumulus parameterizations, and ice nucleation treatments as well as limitations in surface heat and moisture budget

  9. Seasonal variation and four-year trend of black carbon in the Mid-west China: The analysis of the ambient measurement and WRF-Chem modeling

    Science.gov (United States)

    Zhao, Shuyu; Tie, Xuexi; Cao, Junji; Li, Nan; Li, Guohui; Zhang, Qiang; Zhu, Chongshu; Long, Xin; Li, Jiandong; Feng, Tian; Su, Xiaoli

    2015-12-01

    In-situ measurement of black carbon (BC) concentration from September 2003 to August 2007 in the Xi'an City at the Guanzhong Basin located in the mid-western China (the Guanzhong Basin) was analyzed. A regional dynamics and aerosol model (WRF-Chem) was used to quantify the impacts of local emission, meteorological conditions, and regional atmospheric transport on seasonal variation of BC concentration at the Guanzhong Basin. The results show that the regional prevailing winds at the Guanzhong Basin were unfavorable for the horizontal transport. The mean wind speeds ranged from 1.0 m/s to 1.9 m/s. During winter, the wind at the Guanzhong Basin was very weak (˜1.0 m/s). During spring and autumn, there was a wind convergent zone at the Guanzhong Basin, constraining the BC concentrations inside the Guanzhong Basin. As a result, the BC concentrations were persistently high at the Guanzhong Basin. In addition to the high background concentrations, there was a strong seasonal variation, with a maximum in winter (winter maximum) and a minimum in summer (summer minimum), with the maximum of the mean concentration of 30 μg m-3 in 2003-2004 winter, and the minimum of 5 μg m-3 in 2004 summer. The model sensitivity study shows that the seasonal variation of BC concentration was largely due to the seasonal variation of BC emission, especially during winter with the maximum of BC emission. A strong annual decrease trend of the BC concentration was found from 2004 to 2007. It is interesting to note that the decrease of the BC concentration only occurred in winter. For example, the winter maximum was 20 μg m-3 in 2003, and reduced to 11 μg m-3 in 2006, with about 50% decrease. In contrast, the summer minimum was 10 μg m-3 in 2004 and 9 μg m-3 in 2007, with only 10% decrease. This study suggests that the rapid decrease in the winter maximum was mainly due to the reduction of the BC emission in winter, implying the effective winter emission control at the Guanzhong Basin.

  10. Impact of resolution on aerosol radiative feedbacks with in online-coupled chemistry/climate simulations (WRF-Chem) for EURO-CORDEX compliant domains

    Science.gov (United States)

    López-Romero, Jose Maria; Baró, Rocío; Palacios-Peña, Laura; Jerez, Sonia; Jiménez-Guerrero, Pedro; Montávez, Juan Pedro

    2016-04-01

    Several studies have shown that a high spatial resolution in atmospheric model runs improves the simulation of some meteorological variables, such as precipitation, particularly extreme events and in regions with complex orography [1]. However, increasing model spatial resolution makes the computational time rise exponentially. Hence, very high resolution experiments on large domains can hamper the execution of climatic runs. This problem shoots up when using online-coupled chemistry climate models, making a careful evaluation of improvements versus costs mandatory. Under this umbrella, the objective of this work is to investigate the sensitivity of aerosol radiative feedbacks from online-coupled chemistry regional model simulations to the spatial resolution. For that, the WRF-Chem [2] model is used for a case study to simulate the episode occurring between July 25th and August 15th of 2010. It is characterized by a high loading of atmospheric aerosol particles coming mainly from wildfires over large European regions (Russia, Iberian Peninsula). Three spatial resolutions are used defined for Euro-Cordex compliant domains [3]: 0.44°, 0.22° and 0.11°. Anthropogenic emissions come from TNO databases [4]. The analysis focuses on air quality variables (mainly PM10, PM2.5), meteorological variables (temperature, radiation) and other aerosol optical properties (aerosol optical depth). The CPU time ratio for the different domains is 1 (0.44°), 4(0.22°) and 28(0.11°) (normalized times). Comparison among simulations and observations are analyzed. Preliminary results show the difficulty to justify the much larger computational cost of high-resolution experiments when comparing with observations from a meteorological point of view, despite the finer spatio-temporal detail of the obtained pollutant fields. [1] Prein, A. F. (2014, December). Precipitation in the EURO-CORDEX 0.11° and 0.44° simulations: high resolution, high benefits?. In AGU Fall Meeting Abstracts (Vol

  11. Inverse modeling and mapping US air quality influences of inorganic PM2.5 precursor emissions using the adjoint of GEOS-Chem

    Directory of Open Access Journals (Sweden)

    J. H. Seinfeld

    2009-08-01

    Full Text Available Influences of specific sources of inorganic PM2.5 on peak and ambient aerosol concentrations in the US are evaluated using a combination of inverse modeling and sensitivity analysis. First, sulfate and nitrate aerosol measurements from the IMPROVE network are assimilated using the four-dimensional variational (4D-Var method into the GEOS-Chem chemical transport model in order to constrain emissions estimates in four separate month-long inversions (one per season. Of the precursor emissions, these observations primarily constrain ammonia (NH3. While the net result is a decrease in estimated US~NH3 emissions relative to the original inventory, there is considerable variability in adjustments made to NH3 emissions in different locations, seasons and source sectors, such as focused decreases in the midwest during July, broad decreases throughout the US~in January, increases in eastern coastal areas in April, and an effective redistribution of emissions from natural to anthropogenic sources. Implementing these constrained emissions, the adjoint model is applied to quantify the influences of emissions on representative PM2.5 air quality metrics within the US. The resulting sensitivity maps display a wide range of spatial, sectoral and seasonal variability in the susceptibility of the air quality metrics to absolute emissions changes and the effectiveness of incremental emissions controls of specific source sectors. NH3 emissions near sources of sulfur oxides (SOx are estimated to most influence peak inorganic PM2.5 levels in the East; thus, the most effective controls of NH3 emissions are often disjoint from locations of peak NH3 emissions. Controls of emissions from industrial sectors of SOx and NOx are estimated to be more effective than surface emissions, and changes to NH3 emissions in regions dominated by natural sources are disproportionately more effective than regions dominated by anthropogenic sources. NOx controls are most effective in

  12. Ozone data assimilation with GEOS-Chem: a comparison between 3-D-Var, 4-D-Var, and suboptimal Kalman filter approaches

    Directory of Open Access Journals (Sweden)

    K. Singh

    2011-08-01

    Full Text Available Chemistry transport models determine the evolving chemical state of the atmosphere by solving the fundamental equations that govern physical and chemical transformations subject to initial conditions of the atmospheric state and surface boundary conditions, e.g., surface emissions. The development of data assimilation techniques synthesize model predictions with measurements in a rigorous mathematical framework that provides observational constraints on these conditions.

    Two families of data assimilation methods are currently widely used: variational and Kalman filter (KF. The variational approach is based on control theory and formulates data assimilation as a minimization problem of a cost functional that measures the model-observations mismatch. The Kalman filter approach is rooted in statistical estimation theory and provides the analysis covariance together with the best state estimate. Suboptimal Kalman filters employ different approximations of the covariances in order to make the computations feasible with large models. Each family of methods has both merits and drawbacks.

    This paper compares several data assimilation methods used for global chemical data assimilation. Specifically, we evaluate data assimilation approaches for improving estimates of the summertime global tropospheric ozone distribution in August 2006 based on ozone observations from the NASA Tropospheric Emission Spectrometer and the GEOS-Chem chemistry transport model. The resulting analyses are compared against independent ozonesonde measurements to assess the effectiveness of each assimilation method. All assimilation methods provide notable improvements over the free model simulations, which differ from the ozonesonde measurements by about 20 % (below 200 hPa. Four dimensional variational data assimilation with window lengths between five days and two weeks is the most accurate method, with mean differences between analysis profiles and ozonesonde

  13. El miedo al rey

    Directory of Open Access Journals (Sweden)

    François FORONDA

    2007-01-01

    Full Text Available La peur du roi. Sources et premières réflexions à propos d’une émotion aristocratique dans la Castille du XIVe siècleFace à un roi qui à présent pousse les effets de son ire jusqu’au meurtre pour faire le vide autour de lui et imposer sa différence souveraine, ses parents et les riches hommes, soit les principaux visés par cette politique de l’arbitraire qui enfreint les règles du jeu autant qu’elle contribue à les redéfinir, disent la peur (metus qu’ils ressentent, qu’ils utilisent aussi afin de donner à leur stratégie de pouvoir un fondement légitime. Et l’expression de cette émotion politique, qui tend à se muer en un stéréotype d’un discours aristocratique d’opposition, surtout présente dans les chroniques, mises ici en relation ici avec d’autres sources, notamment des correspondances, marque profondément l’histoire des relations souvent conflictuelles au sein de cette compagnie en définitive très étroite pendant un siècle, de la fin du XIIIe siècle à la fin du XIVe siècle. Cet article se propose d’ébaucher une première réflexion sur le sujet et d’en présenter les principales sources.El miedo al rey. Fuentes y primeras reflexiones acerca de una emoción aristocrática en la Castilla del siglo XIVFrente a un rey que ahora lleva hasta la muerte los efectos de su ira para hacer el vacío entorno a su persona e imponer su soberana, sus parientes y ricos hombres, o sea los principales afectados por esta política de la arbitrariedad que rompe las reglas del juego a la vez que contribuye a redefinirlas, dicen el miedo (metus que sienten, que utilizan también para darle a su estrategia de poder un fundamento legítimo. Y la expresión de esta emoción política, que tiende a convertirse en un estereotipo de un discurso aristocrático de oposición, sobre todo presente en la crónicas, aquí puestas en relación con otras fuentes, en particular cartas, marca profundamente la historia de

  14. MAHARATA AL-ISTIQBAL FI AL-KITAB AL-MADRASI BI AL-MADRASAH AL-TSANAWIYAH AL-ISLAMIYAH

    Directory of Open Access Journals (Sweden)

    Muhammad Qadhafi

    2017-06-01

    Full Text Available This study aimed to identify the contents of listening and reading skills in the Arabic textbook “Durus al-Lughah al-Arabiyah.” This study was conducted qualitatively and employed a descriptive analysis technique. The population was the Arabic textbook which applied 2013 Curriculum for the tenth graders at the Islamic senior high schools. Data collection procedures involved making the checklist, analyzing the contents of the textbook, coding, tabulating data, and concluding. The research found both listening and reading skill materials in the textbook was sufficient according to Abd al-Rahman al-Fauzan. However, there were still some weaknesses. There were no introductory materials about the sound and the introduction of the long and short vowels. In addition, the CD/recording was unavailable for listening. Lastly, there was no picture in each title to help students’ comprehension. But, the content of listening and reading skills in the textbook were relevant to 2013 Curriculum for Arabic language subject.

  15. Evaluation of the Cepheid GeneXpert System for Detecting Bacillus anthracis

    Science.gov (United States)

    2005-10-25

    anthracis Ames spores limit of detection for pXO2 using four-plex car- tridges. Cycle threshold ( LIZ CT) values are re- presented by bars and endpoint...fluorescence ( LIZ EP) values are depicted using lines. Automated biological agent diagnostics M.P. Ulrich et al. 1014 ª 2006 The Society for Applied...and Nolte, F.S. (2002) Clinical evaluation of an automated nucleic acid isolation system. Clin Chem 48, 1613–1615. Germer, J.J., Lins, M.M., Jensen , M.E

  16. Quantum dots formed in InSb/AlAs and AlSb/AlAs heterostructures

    Science.gov (United States)

    Abramkin, D. S.; Rumynin, K. M.; Bakarov, A. K.; Kolotovkina, D. A.; Gutakovskii, A. K.; Shamirzaev, T. S.

    2016-06-01

    The crystal structure of new self-assembled InSb/AlAs and AlSb/AlAs quantum dots grown by molecularbeam epitaxy has been investigated by transmission electron microscopy. The theoretical calculations of the energy spectrum of the quantum dots have been supplemented by the experimental data on the steady-state and time-resolved photoluminescence spectroscopy. Deposition of 1.5 ML of InSb or AlSb on the AlAs surface carried out in the regime of atomic-layer epitaxy leads to the formation of pseudomorphically strained quantum dots composed of InAlSbAs and AlSbAs alloys, respectively. The quantum dots can have the type-I and type-II energy spectra depending on the composition of the alloy. The ground hole state in the quantum dot belongs to the heavy-hole band and the localization energy of holes is much higher than that of electrons. The ground electron state in the type-I quantum dots belongs to the indirect X XY valley of the conduction band of the alloy. The ground electron state in the type-II quantum dots belongs to the indirect X valley of the conduction band of the AlAs matrix.

  17. Theoretical study of ZnO adsorption and bonding on Al2O3 (0001) surface

    Institute of Scientific and Technical Information of China (English)

    LI; Yanrong

    2004-01-01

    : 7892-7895.[14]Payne, M. C., Teter, M. P., Allan, D. C. et al., Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, Rev. Mod. Phys., 1992, 64: 1045-1097.[15]Perdew, J. P., Chevary, J. A., Vosko, S. H. et al., Atoms, molecules, solids and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev., 1992, B46: 6671-6687.[16]Perdew, J. P., Wang, Y., Accurate and simple analytic representation of the electron-gas correlation energy, Phys. Rev., 1992, B45: 13244-13249.[17]Monkhorst, H. J., Pack, J. D., Special points for Brillouin-zone integrations, Phys. Rev., 1976, B13: 5188-5192.[18]Portal, D. S., Artacho, E., Soler, J. M., Projection of plane-wave calculations into atomic orbitals, Solid State Comm., 1995, 95: 685-690.[19]Mulliken, R. S., Electronic population analysis on LCAO-MO molecular wave functions(Ⅱ), J. Chem. Phys., 1955, 23: 1833-1846.[20]Imai, Y., Mukaida, M., Tsunoda, T., Calculation of electronic energy and density of state of iron-disilicides using a total-energy pseudopotential method, Thin Solid Films, 2001, 381: 176-182.[21]Mo Yi, Li Lemin, Influence of the computation conditions on the results in Density Functional calculations, Chem. J. Chinese Universities, 2001, 22(1): 81-85.[22]Schroer, P., Krüger, P., Pollmann, J., First-principles calculation of the electronic structure of the wurtzite semiconductors ZnO and ZnS, Phys. Rev., 1993, B47: 6971-6979.[23]Xu Pengshou, Sun Yuming, Shi Chaoshu et al., Electronic structure of ZnO and its defects, Science in China (Series A), 2001, 44(9): 1174- 1181.[24]Norifumi, F., Tokihiro, N., Seiki, G. et al., Control of preferred orientation for ZnOx films: control of self-sexture, J. Gryst. Growth, 1993, 130: 269-279.[25]Prasad, S. V., Walck, S. D., Zabinski, J. S., Microstructural evolution in lubricious ZnO films grown by pulsed laser deposition, Thin

  18. Al3+-induced vesicle formation

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Aluminium laurate [Al(OOCC11H23)3] was synthesized as a surfactant, which can dissolve in micellar solution of a zwitterionic surfactant, tetradecycldimethylamine oxide (C14DMAO). The phase behavior of the mixtures of Al(OOCC11H23)3 and C14DMAO in water was studied and birefringent Lα-phase was observed. The birefringent Lα-phase consists of vesicles that were demonstrated by Polarizer and Transmission Electron Microscope (TEM) micrographs. Al3+-coordinated vesicles could be used as templating-precursor, providing a vesicle-route for preparation of inorganic nanoscale particles.

  19. AlN synthesis on AlN/SiC template using Li-Al-N solvent

    Energy Technology Data Exchange (ETDEWEB)

    Kangawa, Yoshihiro [RIAM, Kyushu University, 6-1 Kasuga-koen, Kasuga, Fukuoka 816-8580 (Japan); PRESTO, Japan Science and Technology Agency, 4-1-8 Honcho Kawaguchi, Saitama 332-0012 (Japan); Kakimoto, Koichi [RIAM, Kyushu University, 6-1 Kasuga-koen, Kasuga, Fukuoka 816-8580 (Japan)

    2010-06-15

    We investigated the possibility of AlN synthesis using Li-Al-N solvent. In this work, Li-Al-N solvent was obtained by heating a mixture composed of Al and Li{sub 3}N. First, we studied the relationship between Al/Li{sub 3}N composition of the initial mixture and shape of obtained crystal. The results showed that polyhedral crystals instead of needle-like crystals were obtained under an Al-rich condition, i.e., 4/3<Al/Li{sub 3}N<4/1. Next, we performed AlN synthesis on an AlN/SiC template under an Al-rich condition. The results suggested that a large AlN single-phase region was formed by using the template. The possibility of growth of bulk AlN using Li-Al-N solvent was shown by the present investigations. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  20. Oke et al (3).cdr

    African Journals Online (AJOL)

    Timothy Ademakinwa

    The study revealed that flow in pipe network analysis varied with the method. ... Figure 2a: Global Sanitation Coverage Trends in urban and Rural Areas, 1990 – 2011 (JMP, 2013; Oke et al., ...... WaterResouces Management.28: 2012- 2034.

  1. 39 - 45_Maikai et al.

    African Journals Online (AJOL)

    User

    and high mortality (Anosa, 1983; Allam et al., 2011; .... Values obtained are expressed as mean ± SEM. .... weight and haematological parameters in ... Trypanosoma brucei infection in deer mice .... rates and liver pathology of Trypanosoma.

  2. EKSKURSO AL CANGYAN-MONTO

    Institute of Scientific and Technical Information of China (English)

    Verkita; de; Li; Shijun

    1999-01-01

    La Pekina Esperanto-Asocio preskaǚ sta-rigis tradicion organizi ekskurson printempe kajaǚtune. En la pasinta jaro, ni ekskursis al In-terna Mongolio kaj habis agrablajn renkontiojnkun geesperantistoj en Huhehot kaj Baotou. i-

  3. Obituaries: Zainab al-Ghazali

    National Research Council Canada - National Science Library

    Matt Horton

    2005-01-01

    An obituary for Zainab al-Ghazali, an outspoken advocate of shariah law and an ally of the underground Muslim Brotherhood who founded her own organization, the Muslim Women's Association in 1937, is presented...

  4. Comment on ``State-specific unimolecular reaction of NO2 just above the dissociation threshold'' [J. Chem. Phys. 99, 254 (1993)

    Science.gov (United States)

    Wittig, C.; Ionov, S. I.

    1994-03-01

    Spectroscopic studies of NO2 photoinitiated unimolecular decomposition by Miyawaki et al. indicate a very loose transition state just above threshold. If extrapolated to higher energies, this contradicts our time resolved studies of NO2 photodissociation that demonstrate a tighter transition state. We point out that both sets of data are consistent with variational RRKM theory, which predicts tightening of the transition state with increasing energy.

  5. Air quality modelling in the Berlin-Brandenburg region using WRF-Chem v3.7.1: sensitivity to resolution of model grid and input data

    Science.gov (United States)

    Kuik, Friderike; Lauer, Axel; Churkina, Galina; Denier van der Gon, Hugo A. C.; Fenner, Daniel; Mar, Kathleen A.; Butler, Tim M.

    2016-12-01

    Air pollution is the number one environmental cause of premature deaths in Europe. Despite extensive regulations, air pollution remains a challenge, especially in urban areas. For studying summertime air quality in the Berlin-Brandenburg region of Germany, the Weather Research and Forecasting Model with Chemistry (WRF-Chem) is set up and evaluated against meteorological and air quality observations from monitoring stations as well as from a field campaign conducted in 2014. The objective is to assess which resolution and level of detail in the input data is needed for simulating urban background air pollutant concentrations and their spatial distribution in the Berlin-Brandenburg area. The model setup includes three nested domains with horizontal resolutions of 15, 3 and 1 km and anthropogenic emissions from the TNO-MACC III inventory. We use RADM2 chemistry and the MADE/SORGAM aerosol scheme. Three sensitivity simulations are conducted updating input parameters to the single-layer urban canopy model based on structural data for Berlin, specifying land use classes on a sub-grid scale (mosaic option) and downscaling the original emissions to a resolution of ca. 1 km × 1 km for Berlin based on proxy data including traffic density and population density. The results show that the model simulates meteorology well, though urban 2 m temperature and urban wind speeds are biased high and nighttime mixing layer height is biased low in the base run with the settings described above. We show that the simulation of urban meteorology can be improved when specifying the input parameters to the urban model, and to a lesser extent when using the mosaic option. On average, ozone is simulated reasonably well, but maximum daily 8 h mean concentrations are underestimated, which is consistent with the results from previous modelling studies using the RADM2 chemical mechanism. Particulate matter is underestimated, which is partly due to an underestimation of secondary organic aerosols

  6. Corrigendum to "A novel downscaling technique for the linkage of global and regional air quality modeling" published in Atmos. Chem. Phys., 9, 9169–9185, 2009

    Directory of Open Access Journals (Sweden)

    Y. F. Lam

    2010-04-01

    Full Text Available Recently, downscaling global atmospheric model outputs (GCTM for the USEPA Community Multiscale Air Quality (CMAQ Initial (IC and Boundary Conditions (BC have become practical because of the rapid growth of computational technologies that allow global simulations to be completed within a reasonable time. The traditional method of generating IC/BC by profile data has lost its advocates due to the weakness of the limited horizontal and vertical variations found on the gridded boundary layers. Theoretically, high quality GCTM IC/BC should yield a better result in CMAQ. Unfortunately, several researchers have found that the outputs from GCTM IC/BC are not necessarily better than profile IC/BC due to the excessive transport of O3 aloft in GCTM IC/BC. In this paper, we intend to investigate the effects of using profile IC/BC and global atmospheric model data. In addition, we are suggesting a novel approach to resolve the existing issue in downscaling.

    In the study, we utilized the GEOS-Chem model outputs to generate time-varied and layer-varied IC/BC for year 2002 with the implementation of tropopause determining algorithm in the downscaling process (i.e., based on chemical (O3 tropopause definition. The comparison between the implemented tropopause approach and the profile IC/BC approach is performed to demonstrate improvement of considering tropopause. It is observed that without using tropopause information in the downscaling process, unrealistic O3 concentrations are created at the upper layers of IC/BC. This phenomenon has caused over-prediction of surface O3 in CMAQ. In addition, the amount of over-prediction is greatly affected by temperature and latitudinal location of the study domain. With the implementation of the algorithm, we have successfully resolved the incompatibility issues in the vertical layer structure between global and regional chemistry models to yield better surface O3

  7. Tropospheric carbon monoxide over the Pacific during HIPPO: two-way coupled simulation of GEOS-Chem and its multiple nested models

    Directory of Open Access Journals (Sweden)

    Y.-Y. Yan

    2014-07-01

    Full Text Available Global chemical transport models (CTMs are used extensively to study air pollution and transport at a global scale. These models are limited by coarse horizontal resolutions, not allowing for detailed representation of small-scale nonlinear processes over the pollutant source regions. Here we couple the global GEOS-Chem CTM and its three high-resolution nested models to simulate the tropospheric carbon monoxide (CO over the Pacific Ocean during five HIAPER Pole-to-Pole Observations (HIPPO campaigns between 2009 and 2011. We develop a two-way coupler, PKUCPL, to integrate simulation results for chemical constituents from the global model (at 2.5° long. × 2° lat. and the three nested models (at 0.667° long. × 0.5° lat. covering Asia, North America and Europe, respectively. The coupler obtains nested model results to modify the global model simulation within the respective nested domains, and simultaneously acquires global model results to provide lateral boundary conditions for the nested models. Compared to the global model alone, the two-way coupled simulation results in enhanced CO concentrations in the nested domains. Sensitivity tests suggest the enhancement to be a result of improved representation of the spatial distributions of CO, nitrogen