WorldWideScience

Sample records for angew chem int

  1. Chem systems

    International Nuclear Information System (INIS)

    This paper reports that world styrene demand, paced by a near doubling of combined requirements in East Asia and Oceania, could reach 19.3 million metric tons by 2000, an average growth rate of 3.7%/year. So concludes Chem Systems Inc., Tarrytown, N.Y., in a study of world styrene markets through the end of the century. Pacific Rim styrene production and consumption throughout the 1990s are predicted to make up increasingly larger shares of world markets, while demand and production lag in the U.S. and western Europe. Demand and capacity in other parts of the world will grow in real terms, increasing combined market shares only slightly. Most of the increase will be driven by demand in East Asia and Oceania, where consumption by century's end is expected to increase 4.48 million metric tons from 2.25 million tons in 1991. Meantime, Japan's styrene demand in 2000 is projected at 2.64 million tons, a 500,000 ton increase from 1991 demand but a net market loss of 1.9%

  2. 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...

  3. 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,...

  4. Int

    OpenAIRE

    Abdullah Özkaya; Ihsan Yilmaz; Zeynep Alkin; Yalcin Karakucuk; Ahmet Taylan Yazici

    2016-01-01

    Congenital optic nerve abnormalities may rarely cause choroidal neovascularization (CNV). This case report summarizes the clinical and therapeutic outcomes of a 7-year-old boy with unilateral CNV secondary to morning glory syndrome associated with acute visual acuity loss. The patient was successfully treated with a single intravitreal ranibizumab injection. One month after the injection the visual acuity increased and optic coherence tomography (OCT) showed a decrease in the intraretinal flu...

  5. Introductory statistics with intRo

    OpenAIRE

    Hare, Eric; Kaplan, Andee

    2016-01-01

    intRo is a web-based application for performing basic data analysis and statistical routines. Leveraging the power of R and Shiny, intRo implements common statistical functions in an extensible modular structure, while including a point-and-click interface for the novice statistician. This simplicity lends itself to a natural presentation in an introductory statistics course as a substitute for other commonly used statistical software packages. intRo is currently deployed at the URL http://ww...

  6. 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...

  7. Comment on: "Fundamental flows with nonlinear slip conditions: exact solutions", by R. Ellahi, T. Hayat, F. M. Mahomed and A. Zeeshan, Z. Angew. Math. Phys. 61 (2010) 877-888

    Science.gov (United States)

    El-Mistikawy, Tarek M. A.

    2011-12-01

    In their article (Fundamental flows with nonlinear slip conditions: exact solutions, R. Ellahi, T. Hayat, F. M. Mahomed and A. Zeeshan, Z. Angew. Math. Phys. 61 (2010) 877-888.), the authors considered three simple cases of the steady flow of a third grade fluid between parallel plates with slip conditions; namely, Couette flow, Poiseuille flow, and generalized Couette flow. They obtained exact solutions, which were utilized in a way that did not lead to useful results. Their conclusion that the Couette flow cannot be obtained from the generalized Couette flow, by dropping the pressure gradient, is incorrect. Meaningful results based on their solution are herein presented.

  8. 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...

  9. 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

  10. Activation of int-1 and int-2 loci in GRf mammary tumors.

    Science.gov (United States)

    Gray, D A; Jackson, D P; Percy, D H; Morris, V L

    1986-10-30

    The Mtv-2 locus is known to be associated with a high mammary tumor incidence (97%) and early development of mammary tumors (3-13 months) in GR mice. However, it was not previously known whether the provirus which resides at the Mtv-2 locus is tumorigenic in and of itself or whether reintegration of proviruses generated from Mtv-2 is required for tumorigenesis. Foster-nursing GR mice on C57/BL mice eliminates the milk-borne source of GR virus, and allows the study of Mtv-2 derived proviruses alone. Using this approach, we have tested predictions which follow from the "positional" versus "reintegrational" models of tumorigenesis. Specifically, we have examined tumors from primary foster-nursed (GRf) mice to determine if MMTV proviruses derived from Mtv-2 were scattered randomly throughout the genome or were clustered in the vicinity of the int-1 and int-2 loci, which are thought to be associated with mammary tumorigenesis. It was found that the majority of spontaneous GRf mammary tumors that were tested have MMTV proviral integrations in either or both of the int-1 and int-2 loci and have transcription of either or both of the int loci. Tumors induced by Mtv-2, therefore, appear to have arisen via a mechanism similar to the activation of the int loci by exogenous (milk-borne) MMTV proviruses.

  11. The INT Wide Field Imaging Survey (WFS)

    CERN Document Server

    McMahon, R G; Irwin, M J; Lewis, J R; Bunclark, P S; Jones, D H P; Sharp, R G; Mahon, Richard G. Mc

    2000-01-01

    The 2.5m Isaac Newton Telescope(INT) is currently being used to carry out a major multi-colour, multi-epoch, CCD based wide field survey over an area of 100 square degrees. The survey parameters have been chosen to maximise scientific return over a wide range of scientific areas and to complement other surveys being carried out elsewhere. Unique aspects of the survey is that it concentrates on regions of sky that are easily accessible from telescopes in both Northern and Southern terrestrial hemispheres and that it the first public survey to use filters similar to that being used by the Sloan Digital Sky Survey. A major aim of the the INT Wide Field Survey program is to bridge the gap between the all-sky photographic 2 and 3 band surveys such as the Palomar and UK Schmidt sky surveys and the ultra-deep keyhole surveys such as the Hubble Deep Field.

  12. 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…

  13. "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…

  14. 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.

  15. Analysis list: INTS3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available INTS3 Uterus + hg19 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/target/INTS3.1....tsv http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/target/INTS3.5.tsv http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/target/INTS...3.10.tsv http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/colo/INTS3.Uterus.tsv http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/colo/Uterus.gml ...

  16. 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.

  17. 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.

  18. 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…

  19. Le Risque de Taux d’Intérêt

    Directory of Open Access Journals (Sweden)

    Rodica PRIPOAIE

    2006-10-01

    Full Text Available La mondialisation des marchés de capitaux et les fluctuations des taux d´intérêt nécessitent la mise en place dans les entreprises et lesbanques d´une politique de gestion des taux, ainsi ont été mis au point des instruments financiers pour se couvrir contre le risque de taux d´intérêt.Les fluctuations des taux d´intérêt font courir des risques des entreprises; le risque de taux d´intérêt est le risque de perte réelle par une entreprise ouune banque sur des placements ou emprunts actuels ou futurs. Les instruments de couverture contre ces risques sont les contrats futurs et les optionsde taux. Les instruments de couverture contre ces risques sont les contrats futurs et les options de taux. Un marché à terme sur taux d´intérêt permetde couvrir le risque de taux d´intérêt, soit par opération d´arbitrage, soit par spéculation. Un contrat future ou à terme de taux d´intérêt représente unengagement de livrer par vendeur ou de prendre livraison par acheteur à une date future bien définie, des titres financières spécifiés pour une montantdéterminé.

  20. PubChem3D: Conformer generation

    Directory of Open Access Journals (Sweden)

    Bolton Evan E

    2011-01-01

    Full Text Available Abstract Background PubChem, an open archive for the biological activities of small molecules, provides search and analysis tools to assist users in locating desired information. Many of these tools focus on the notion of chemical structure similarity at some level. PubChem3D enables similarity of chemical structure 3-D conformers to augment the existing similarity of 2-D chemical structure graphs. It is also desirable to relate theoretical 3-D descriptions of chemical structures to experimental biological activity. As such, it is important to be assured that the theoretical conformer models can reproduce experimentally determined bioactive conformations. In the present study, we investigate the effects of three primary conformer generation parameters (the fragment sampling rate, the energy window size, and force field variant upon the accuracy of theoretical conformer models, and determined optimal settings for PubChem3D conformer model generation and conformer sampling. Results Using the software package OMEGA from OpenEye Scientific Software, Inc., theoretical 3-D conformer models were generated for 25,972 small-molecule ligands, whose 3-D structures were experimentally determined. Different values for primary conformer generation parameters were systematically tested to find optimal settings. Employing a greater fragment sampling rate than the default did not improve the accuracy of the theoretical conformer model ensembles. An ever increasing energy window did increase the overall average accuracy, with rapid convergence observed at 10 kcal/mol and 15 kcal/mol for model building and torsion search, respectively; however, subsequent study showed that an energy threshold of 25 kcal/mol for torsion search resulted in slightly improved results for larger and more flexible structures. Exclusion of coulomb terms from the 94s variant of the Merck molecular force field (MMFF94s in the torsion search stage gave more accurate conformer models at

  1. Using ChemBank to probe chemical biology.

    Science.gov (United States)

    Petri Seiler, Kathleen; Kuehn, Heidi; Pat Happ, Mary; Decaprio, Dave; Clemons, Paul A

    2008-06-01

    ChemBank (http://chembank.broad.harvard.edu/) is a public, Web-based informatics environment. ChemBank stores and makes freely available data derived from small molecules and small-molecule screens and has resources for relating and studying these data. Currently, ChemBank stores information on hundreds of thousands of small molecules and hundreds of biomedically relevant assays performed at the Broad Institute screening center. Web-based analysis tools are available within ChemBank to study the relationships between small molecules, cell measurements, and cell states. This unit demonstrates the use of ChemBank data to ask and answer questions relating to chemical biology and screening experiments contained within ChemBank. PMID:18551413

  2. ChemOkey: A Game to Reinforce Nomenclature

    Science.gov (United States)

    Kavak, Nusret

    2012-01-01

    Learning the symbolic language of chemistry is a difficult task that can be frustrating for students. This article introduces a game, ChemOkey, that can help students learn the names and symbols of common ions and their compounds in a fun environment. ChemOkey, a game similar to Rummikub, is played with a set of 106 plastic or wooden tiles. The…

  3. Soft Approximations and uni-int Decision Making

    CERN Document Server

    Kharal, Athar

    2010-01-01

    Notions of core, support and inversion of a soft set have been de ned and studied. Soft approximations are soft sets developed through core and support, and are used for granulating the soft space. Membership structure of a soft set has been probed in and many interesting properties presented. The mathematical apparatus developed so far in this paper yields a detailed analysis of two works viz. [N. Cagman, S. Enginoglu, Soft set theory and uni-int decision making, European Jr. of Operational Research (article in press, available online 12 May 2010)] and [N. Cagman, S. Enginoglu, Soft matrix theory and its decision making, Computers and Mathematics with Applications 59 (2010) 3308 - 3314.]. We prove (Theorem 8.1) that uni-int method of Cagman is equivalent to a core-support expression which is computationally far less expansive than uni-int. This also highlights some shortcomings in Cagman's uni-int method and thus motivates us to improve the method. We rst suggest an improvement in uni-int method and then pre...

  4. Hypoxia-Responsive Copolymer for siRNA Delivery.

    Science.gov (United States)

    Perche, Federico; Biswas, Swati; Patel, Niravkumar R; Torchilin, Vladimir P

    2016-01-01

    A wide variety of nanomedicine has been designed for cancer therapy. Herein, we describe the synthesis and evaluation of a hypoxia-responsive copolymer for siRNA delivery (Perche et al., Angew Chem Int Ed Engl 53:3362-3366, 2014). The synthesis is achieved using established coupling chemistry and accessible purification procedures. A polyelectrolyte-lipid conjugate (polyethyleneimine 1.8 kDa-dioleyl-phosphatidylinositol, PEI-PE) and polyethylene glycol 2000 (PEG) were assembled via the hypoxia-sensitive azobenzene (Azo) unit to obtain the PEG-Azo-PEI-DOPE copolymer. This copolymer can condense siRNA and shows hypoxia-induced cellular internalization and reporter gene downregulation in vitro and tumor accumulation in vivo after parenteral administration (Perche et al., Angew Chem Int Ed Engl 53:3362-3366, 2014). We also detail procedures to evaluate hypoxia-targeted polymers both in monolayer cultures, cancer cell spheroids and in tumor xenografts murine models. PMID:26530922

  5. AEGIS Automated Targeting for the MSL ChemCam Instrument

    Science.gov (United States)

    Estlin, T.; Anderson, R. C.; Blaney, D. L.; Bornstein, B.; Burl, M. C.; Castano, R.; Gaines, D.; Judd, M.; Thompson, D. R.; Wiens, R. C.

    2013-12-01

    The Autonomous Exploration for Gathering Increased Science (AEGIS) system enables automated science data collection by a planetary rover. AEGIS has been in use on the Mars Exploration Rover (MER) mission Opportunity rover since 2010 to provide onboard targeting of the MER Panoramic Camera based on scientist-specified objectives. AEGIS is now being applied for use with the Mars Science Laboratory (MSL) mission ChemCam spectrometer. ChemCam uses a Laser Induced Breakdown Spectrometer (LIBS) to analyze the elemental composition of rocks and soil from up to seven meters away. ChemCam's tightly-focused laser beam (350-550 um) enables targeting of very fine-scale terrain features. AEGIS is being applied in two ways to help ChemCam collect valuable science data. The first application is to enable automated targeting of ChemCam during or after or in the middle of long drives. The majority of ChemCam measurements are collected by allowing the science team to select specific targets in rover images. However this requires the rover to stay in the same area while images are downlinked, analyzed for targets, and new commands uplinked. The only data that can be acquired without this communication cycle is via blind targeting, where measurements are often of soil patches vs. instead of more valuable targets such as rocks with specific properties. AEGIS is being applied to automatically analyze images onboard and select targets for ChemCam analysis. This approach allows the rover to autonomously select and sequence targeted measurements in an opportunistic fashion at different points along the rover's drive path. Rock targets can be prioritized for measurement based on various geologically relevant features, including size, shape and albedo. A second application is to enable intelligent pointing refinement of ChemCam when acquiring data of small targets, such as veins or concretions that are only a few millimeters wide. Due to backlash and other pointing challenges, it can often

  6. First EURONEAR NEA discoveries from La Palma using the INT

    Science.gov (United States)

    Vaduvescu, O.; Hudin, L.; Tudor, V.; Char, F.; Mocnik, T.; Kwiatkowski, T.; de Leon, J.; Cabrera-Lavers, A.; Alvarez, C.; Popescu, M.; Cornea, R.; Díaz Alfaro, M.; Ordonez-Etxeberria, I.; Kamiński, K.; Stecklum, B.; Verdes-Montenegro, L.; Sota, A.; Casanova, V.; Martin Ruiz, S.; Duffard, R.; Zamora, O.; Gomez-Jimenez, M.; Micheli, M.; Koschny, D.; Busch, M.; Knofel, A.; Schwab, E.; Negueruela, I.; Dhillon, V.; Sahman, D.; Marchant, J.; Génova-Santos, R.; Rubiño-Martín, J. A.; Riddick, F. C.; Mendez, J.; Lopez-Martinez, F.; Gänsicke, B. T.; Hollands, M.; Kong, A. K. H.; Jin, R.; Hidalgo, S.; Murabito, S.; Font, J.; Bereciartua, A.; Abe, L.; Bendjoya, P.; Rivet, J. P.; Vernet, D.; Mihalea, S.; Inceu, V.; Gajdos, S.; Veres, P.; Serra-Ricart, M.; Abreu Rodriguez, D.

    2015-05-01

    Since 2006, the European Near Earth Asteroids Research (EURONEAR) project has been contributing to the research of near-Earth asteroids (NEAs) within a European network. One of the main aims is the amelioration of the orbits of NEAs, and starting in 2014 February we focus on the recovery of one-opposition NEAs using the Isaac Newton Telescope (INT) in La Palma in override mode. Part of this NEA recovery project, since 2014 June EURONEAR serendipitously started to discover and secure the first NEAs from La Palma and using the INT, thanks to the teamwork including amateurs and students who promptly reduce the data, report discoveries and secure new objects recovered with the INT and few other telescopes from the EURONEAR network. Five NEAs were discovered with the INT, including 2014 LU14, 2014 NL52 (one very fast rotator), 2014 OL339 (the fourth known Earth quasi-satellite), 2014 SG143 (a quite large NEA), and 2014 VP. Another very fast moving NEA was discovered but was unfortunately lost due to lack of follow-up time. Additionally, another 14 NEA candidates were identified based on two models, all being rapidly followed-up using the INT and another 11 telescopes within the EURONEAR network. They include one object discovered by Pan-STARRS, two Mars crossers, two Hungarias, one Jupiter trojan, and other few inner main belt asteroids (MBAs). Using the INT and Sierra Nevada 1.5 m for photometry, then the Gran Telescopio de Canarias for spectroscopy, we derived the very rapid rotation of 2014 NL52, then its albedo, magnitude, size, and its spectral class. Based on the total sky coverage in dark conditions, we evaluate the actual survey discovery rate using 2-m class telescopes. One NEA is possible to be discovered randomly within minimum 2.8 deg2 and maximum 5.5 deg2. These findings update our past statistics, being based on double sky coverage and taking into account the recent increase in discovery.

  7. Construire l'ennemi intérieur

    OpenAIRE

    Ceyhan, Ayse; Jobard, Fabien; Lew, Roland; Périès, Gabriel; Roudot, Dominique; Viltard, Yves

    2003-01-01

    Le révolutionnaire, l’hérétique, me converti, le terroriste, le communiste, le Juif, l’immigré, le franc-maçon, l’espion, la cinquième colonne…, les figures de l’ennemi intérieur sont multiples. Qu'est-ce que l'ennemi intérieur sinon une construction, produit de contextes historiques, socio-politiques et géographiques différents et dont l'image constitue un puissant outil d'occultation et de légitimation des pratiques politiques pour temps de crise. Derrière ces procédés de désignation et de ...

  8. Intégrations et dépendances

    Directory of Open Access Journals (Sweden)

    Didier Benjamin

    1999-06-01

    Full Text Available L'analyse des échanges commerciaux et des transferts publics dans les outre-mers indique une nette polarisation des flux vers la France et les pays de l'OCDE, au détriment des relations avec leur proche environnement géographique. Le constat de cette dépendance économique ne peut ignorer la nécessité d'un rattrapage des niveaux socioéconomiques ultramarins, dans la perspective d'une intégration des outre-mers dans l'espace national. Il s'agit désormais de trouver des réponses adaptées aux défis de l'intégration européenne.

  9. The ING Studentship, INT Support, and Research Programme

    Science.gov (United States)

    Vaduvescu, O.; Dominguez Palmero, L.; Benn, C.

    2014-07-01

    For more than a decade, the ING studentship programme has offered European astronomy students an opportunity to train as observers on a medium-sized ground-based optical telescope, namely the renowned 2.5-m Isaac Newton Telescope (INT) run by the Isaac Newton Group (ING, a UK-SP-NL institution) on the beautiful Spanish island of La Palma in the Canary Islands! Practical training of the European students and hopefully future astronomers is essential in the era of very large telescopes and their queue-scheduled observing, which limits direct access to the observatories by young astronomers. Each year, the ING therefore offers 4--5 talented astronomy students the opportunity to spend one year working as support astronomers at the INT (setting up the instruments, helping visiting observers, and observing few INT discretionary nights) and working with ING staff on technical and science projects. High above the clouds at 2400 m, on the edge of the gorgeous Caldera de Taburiente of La Palma, stands the ''Roque de Los Muchachos'' Observatory (ORM) of the Instituto de Astrofísica de Canarias (IAC), part of the European Northern Observatory (ENO). Year after year, our studentship programme contributes to a better prepared future generation of astronomers. In this poster, we present some recent technical and science achievements of our past ING students, encouraging talented students to apply in the future (announced in February--March via the ING website http://www.ing.iac.es/astronomy/science/studentship.html).

  10. 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

  11. 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.

  12. 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 (Mars target. It is reproducible over time and present a composition characteristic of the global martian fine dust, which covers the entire planet and contributes to the local geology analyzed by MSL. Its composition can also be retrieved on the ChemCam Calibration Targets (CCCT) by subtraction of the well characterized CCCT spectra. The CCCT include eight glasses and ceramics that have been generated to simulate Martian rocks of interest and two targets of a single element (graphite for carbon and an alloy of titanium). ChemCam passive spectroscopy also indicates varying deposition of the dust cover on the CCCT.Major elements are quantified and shown to be very similar to the fine 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.

  13. 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)

  14. 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). PMID:23480664

  15. Comb-e-Chem: an e-science research project

    OpenAIRE

    Frey, Jeremy G.

    2003-01-01

    The background to the Comb-e-Chem e-Science pilot project funded under the UK -Science Programme is presented and the areas being addresses within chemistry and more specifically combinatorial chemistry are disucssed. The ways in which the ideas underlying the application of computer technology can improve the production, analysis and dissemination of chemical information and knowledge in a collaborative environment are discussed.

  16. ChemProt: a disease chemical biology database.

    Science.gov (United States)

    Taboureau, Olivier; Nielsen, Sonny Kim; Audouze, Karine; Weinhold, Nils; Edsgärd, Daniel; Roque, Francisco S; Kouskoumvekaki, Irene; Bora, Alina; Curpan, Ramona; Jensen, Thomas Skøt; Brunak, Søren; Oprea, Tudor I

    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 30,578 proteins. We gathered over 2-million chemical-protein interactions, which were integrated in a quality scored human PPI network of 428,429 interactions. The PPI network layer allows for studying disease and tissue specificity through each protein complex. ChemProt can assist in the in silico 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, an antidepressant, with osteogenesis imperfect and leukemia and bisphenol A, an endocrine disruptor, with certain types of cancer, respectively. The server can be accessed at http://www.cbs.dtu.dk/services/ChemProt/. PMID:20935044

  17. Jeunes du Mékong et intégration

    CERN Multimedia

    Jeunes du Mékong et intégration

    2010-01-01

    Marché d’artisanat du Vietnam de l’Association Jeunes du Mékong et Intégration. Le mardi 4 mai, nous serons dans le hall devant la cafeteria. Ce sera avec grand plaisir que nous vous proposerons nos différents produits du Vietnam en faveur des enfants défavorisés du Vietnam. Profitez de cette occasion pour faire vos petits, ou plus grands cadeaux pour la Fête des mères ! Nous vous présenterons les différents nouveaux projets soutenus par l’association dans des dossiers illustrés et vous aurez l’occasion de rencontrer notre chef de projet pour en discuter.  

  18. ChemCam Passive Reflectance Spectroscopy at Gale Crater, Mars

    Science.gov (United States)

    Johnson, J. R.; Bell, J. F.; Cloutis, E.; Bender, S.; Blaney, D. L.; Ehlmann, B. L.; Gasnault, O.; Kinch, K. M.; Le Mouelic, S.; Rice, M. S.; Wiens, R. C.; DeFlores, L.; Team, M.

    2013-12-01

    The Laser-Induced Breakdown Spectrometer (LIBS) portion of the ChemCam instrument on the Mars Science Laboratory Curiosity rover uses 3 dispersive spectrometers to cover the ultraviolet (240-342 nm), visible (382-469 nm) and visible/near-infrared (474-906 nm) spectral regions at high spectral (spectra (acquired with the LIBS laser off) used to remove the background signal from the LIBS measurement. Similar 'passive' observations of the ChemCam calibration target holder can be made at similar times of day and at identical exposure times (to minimize variations from dark current). Because this target exhibits ~95% flat reflectance in the ~400-900 nm region, radiance spectra ratios (surface/calibration target) can be normalized to known calibration target lab spectra to produce relative reflectance spectra (400-900 nm) with an estimated accuracy of 10-20%. Initial results replicated the known spectral shape and overall reflectance values of the ChemCam calibration targets and green color chip on the Mastcam calibration target. Dust contamination was evident, although dust on the ChemCam calibration targets is minimized by their tilted placement on the rover deck. All ChemCam targets that were sunlit during LIBS acquisition (~80% of all measurements) provide 'dark' spectra for which relative reflectance spectra can be obtained. Owing to the dusty nature of the Gale landing sites, passive spectra observed to date exhibit spectral shapes indicative of ferric phases, similar to spectra of palagonitic soils. Most spectra are bracketed in reflectance by typical 'bright' and 'dark' spectra from the OMEGA and CRISM orbital spectrometers. Preliminary Mastcam reflectance spectra are similar, providing additional confidence regarding the first-order calibration of the ChemCam spectra. The spectral similarity to palagonitic soils is consistent with the results from the CheMin instrument for Rocknest sands. Changes in the 535 nm band depth are likely indicative of differences in

  19. 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…

  20. Nanostructured Columns from Self-assembly of Complementary Molecular Components

    Institute of Scientific and Technical Information of China (English)

    YANG; Wen-sheng

    2001-01-01

    [1]Lehn, J. M. , Supramolecular Chemistry, VCH, Weinheim, 139(1995)[2]Lehn, J. M., Angew. Chem. Int. Ed. Engl.,29, 1 304(1990)[3]Whitesides, G. M. , Mathias, J. P. , and Seto, C. T. , Science, 254, 1 312(1991)[4]Whitesides, G. M., Simanek, E. E. , Mathias, J. P. , et al. , Acc. Chem. Res. , 28, 37(1995)[5]Lehn, J. M. , Makromol. Chem. , Makromol. Sym. , 69, 1(1993)[6]Lindsey, J. S., New. J. Chem., 15, 153(1991)[7]Ghadiri, M. R. , Granja, J. R. , Milligan, R. A. , et al. , Nature, 366, 324(1993)[8]Zerkowski, J. A. , Mathias, J. P. , and Whitesides, G. M. , J. Am. Chem. Soc. , 116, 4 305(1994)[9].Wyler, R. , de Mendoza, J. , and Rebek, Jr. , J. , Angew. Chem. Int. Ed. Engl. , 32, 1 699(1993)[10]Alivisatos, A. P. , Science, 271, 933(1996)[11]Stupp, S. I. , LeBonheur, V. , Walker, K. , et al. , Science, 276, 384(1997)[12]de Heer, W. A. ,Chatelain, A. , and Ugarte, D. , Science, 270, 1 179(1995)[13]Simon, U. , Schon, G. , and Schmid, G. , Angew. Chem. Int. Ed. Engl. , 32, 250(1993)[14]Cao, Y. , Chen, S. , Chai, X. , et al. , Synth. Met. , 71, 1 733(1995)[15]Yang, W. , Lu, R. , Chai, X. , et al. , Chem. J. Chinese Universities, 16, 75(1995)[16]Yang, W. , Chai, X. , Tian, Y. , et al. , Liquid Crystals, 22, 579(1997)[17]Kimizuka, N.,Kawasaki, T. and Kunitake, T. , J. Am. Chem. Soc. , 115, 4 378(1993)[18]Lehn, J. M. , Mascal, M. , DeCian, A. , et al. , J. Chem. Soc. , Perkin Trans Ⅱ , 461(1992)[19]Zerkowski, J. A. , MacDonald, J. C. , Seto, C. T. , et al. , J. Am. Chem. Soc. , 116, 2 382(1994)[20]Gulik-Krzywicki, T., Fouquey, C. , and Lehn, J. M. , Proc. Natl. Acad. Sci. USA, 90, 163(1993)[21]Kimizuka, N.,Kawasaki, T. , Hirata, K. , J. Am. Chem. Soc. , 117, 6 360(1995)[22]Kimizuka, N. , Fujikawa, S. , and Kuwahara, H. , J. Chem. Soc. , Chem. Commun. , 2 103(1995)[23]Susi, H. , J. Am. Chem. Soc. , 81, 1 535(1959)[24]Peng, X. G. , Guan, S. Q. , Chai, X. D. , et al. , J. Phys

  1. 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.

  2. ChemCloud: Chemical e-Science Information Cloud

    OpenAIRE

    Todor, Alexandru; Paschke, Adrian; 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...

  3. The Application of ChemOffice Software in Advanced Chemistry Teaching%ChemOffice软件在大学化学教学中的应用

    Institute of Scientific and Technical Information of China (English)

    吕东灿; 袁帅; 顿文涛; 赵仲麟; 郑宝周; 袁志华; 袁超

    2016-01-01

    本文介绍ChemOffice软件在化学理论课和实验课中的应用,讨论其在教学方法改革方面的意义。在化学理论课教学方面,使用软件中的ChemDraw和Chem3D模块可绘制分子的二维结构图和三维动态图。在化学实验课方面,使用ChemDraw可绘制分离流程图、反应机理图和反应装置图等。%The application of ChemOffice software in chemistry teaching was introduced and the significance of this application was discussed. In terms of theory teaching of chemistry, the two-dimensional structural diagrams and three-dimensional dynamic graphs could be drawn by ChemDraw and Chem3D software modules. In terms of experimental teaching, the flow charts of substance separation, reaction mechanisms and reaction apparatus also could be drawn though ChemDraw software.

  4. Second data release of the Kepler-INT Survey

    CERN Document Server

    Greiss, S; Gänsicke, B T; Martín, E L; Groot, P J; Irwin, M J; González-Solares, E; Greimel, R; Fusillo, N P Gentile; Still, M

    2012-01-01

    This short document reports on the second data release of the Kepler-INT Survey (KIS, Greiss et al. 2012). The Kepler field, a 116 sq.deg region of the Cygnus and Lyra constellations, is the target of the most intensive search for transiting planets to date. The Kepler mission provides superior time series photometry, with an enormous impact on all areas of stellar variability. The initial release catalogue (Greiss et al. 2012) concerned data taken between May and August 2011, using the Isaac Newton Telescope on the island of La Palma. Four broadband filters were used, U, g, r, i, as well as one narrowband one, H-alpha, reaching down to a limit of ~20th mag in the Vega system. Observations covering ~50 sq.deg passed our quality control thresholds and constituted the first data release. Here we report on the second data release, covering an additional ~63 sq.deg of the Kepler field. We apply the exact same quality control criteria and photometric calibration as in the initial release catalogue (see Greiss et a...

  5. Initial data release of the Kepler-INT Survey

    CERN Document Server

    Greiss, S; Steeghs, D T H; Martin, E L; Groot, P J; Irwin, M J; Gonzalez-Solares, E; Greimel, R; Knigge, C; Ostensen, R H; Verbeek, K; Drew, J E; Drake, J; Jonker, P G; Ripepi, V; Scaringi, S; Southworth, J; Still, M; Wright, N J

    2012-01-01

    This paper describes the first data release of the Kepler-INT Survey (KIS), that covers a 116 deg2 region of the Cygnus and Lyra constellations. The Kepler field is the target of the most intensive search for transiting planets to date. Despite the fact that the Kepler mission provides superior time series photometry, with an enormous impact on all areas of stellar variability, its field lacks optical photometry complete to the confusion limit of the Kepler instrument necessary for selecting various classes of targets. For this reason, we follow the observing strategy and data reduction method used in the IPHAS and UVEX galactic plane surveys in order to produce a deep optical survey of the Kepler field. This initial release concerns data taken between May and August 2011, using the Isaac Newton Telescope on the island of La Palma. Four broadband filters were used, U, g, r, i, as well as one narrowband one, H-alpha, reaching down to a limit of around 20th mag in the Vega system. Observations covering around 5...

  6. 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...

  7. Development and application of the WRFPLUS-Chem online chemistry adjoint and WRFDA-Chem assimilation system

    Directory of Open Access Journals (Sweden)

    J. J. Guerrette

    2015-02-01

    Full Text Available Here we present the online meteorology and chemistry adjoint and tangent linear model, WRFPLUS-Chem, which incorporates modules to treat boundary layer mixing, emission, aging, dry deposition, and advection of black carbon aerosol. We also develop land surface and surface layer adjoints to account for coupling between radiation and vertical mixing. Model performance is verified against finite difference derivative approximations. A second order checkpointing scheme is created to reduce computational costs and enable simulations longer than six hours. The adjoint is coupled to WRFDA-Chem, in order to conduct a sensitivity study of anthropogenic and biomass burning sources throughout California during the 2008 Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS field campaign. A cost function weighting scheme was devised to increase adjoint sensitivity robustness in future inverse modeling studies. Results of the sensitivity study show that, for this domain and time period, anthropogenic emissions are over predicted, while wildfire emissions are under predicted. We consider the diurnal variation in emission sensitivities to determine at what time sources should be scaled up or down. Also, adjoint sensitivities for two choices of land surface model indicate that emission inversion results would be sensitive to forward model configuration. The tools described here are the first step in conducting four-dimensional variational data assimilation in a coupled meteorology-chemistry model, which will potentially provide new constraints on aerosol precursor emissions and their distributions. Such analyses will be invaluable to assessments of particulate matter health and climate impacts.

  8. INITIAL DATA RELEASE OF THE KEPLER-INT SURVEY

    Energy Technology Data Exchange (ETDEWEB)

    Greiss, S.; Steeghs, D.; Gaensicke, B. T. [Department of Physics, Astronomy and Astrophysics group, University of Warwick, CV4 7AL Coventry (United Kingdom); Martin, E. L. [INTA-CSIC Centro de Astrobiologia, Carretera de Ajalvir km 4, 28550 Torrejon de Ardoz (Spain); Groot, P. J.; Verbeek, K.; Jonker, P. G.; Scaringi, S. [Department of Astrophysics/IMAPP, Radboud University Nijmegen, P.O. Box 9010, 6500 GL Nijmegen (Netherlands); Irwin, M. J.; Gonzalez-Solares, E. [Cambridge Astronomy Survey Unit, Institute of Astronomy, University of Cambridge, Madingley Road, CB3 0HA Cambridge (United Kingdom); Greimel, R. [Institut fuer Physik, Karl-Franzen Universitaet Graz, Universitaetsplatz 5, 8010 Graz (Austria); Knigge, C. [School of Physics and Astronomy, University of Southampton, Southampton, Hampshire SO17 1BJ (United Kingdom); Ostensen, R. H. [Instituut voor Sterrenkunde, KU Leuven, Celestijnenlaan 200D, 3001 Leuven (Belgium); Drew, J. E.; Farnhill, H. [Centre for Astrophysics Research, University of Hertfordshire, College Lane, Hatfield AL10 9AB (United Kingdom); Drake, J.; Wright, N. J. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Ripepi, V. [INAF-Osservatorio Astronomico di Capodimonte, via Moiariello 16, Naples I-80131 (Italy); Southworth, J. [Astrophysics Group, Keele University, Newcastle-under-Lyme ST5 5BG (United Kingdom); Still, M., E-mail: s.greiss@warwick.ac.uk [NASA Ames Research Center, M/S 244-40, Moffett Field, CA 94035 (United States); and others

    2012-07-15

    This paper describes the first data release of the Kepler-INT Survey (KIS) that covers a 116 deg{sup 2} region of the Cygnus and Lyra constellations. The Kepler field is the target of the most intensive search for transiting planets to date. Despite the fact that the Kepler mission provides superior time-series photometry, with an enormous impact on all areas of stellar variability, its field lacks optical photometry complete to the confusion limit of the Kepler instrument necessary for selecting various classes of targets. For this reason, we follow the observing strategy and data reduction method used in the IPHAS and UVEX galactic plane surveys in order to produce a deep optical survey of the Kepler field. This initial release concerns data taken between 2011 May and August, using the Isaac Newton Telescope on the island of La Palma. Four broadband filters were used, U, g, r, i, as well as one narrowband one, H{alpha}, reaching down to a 10{sigma} limit of {approx}20th mag in the Vega system. Observations covering {approx}50 deg{sup 2}, thus about half of the field, passed our quality control thresholds and constitute this first data release. We derive a global photometric calibration by placing the KIS magnitudes as close as possible to the Kepler Input Catalog (KIC) photometry. The initial data release catalog containing around 6 million sources from all the good photometric fields is available for download from the KIS Web site (www.astro.warwick.ac.uk/research/kis/) as well as via MAST (KIS magnitudes can be retrieved using the MAST enhanced target search page http://archive.stsci.edu/kepler/kepler{sub f}ov/search.php and also via Casjobs at MAST Web site http://mastweb.stsci.edu/kplrcasjobs/).

  9. 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...

  10. 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

  11. 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.

  12. 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.

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

    Science.gov (United States)

    Akkasi, Abbas; Varoğlu, Ekrem; Dimililer, Nazife

    2016-01-01

    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. PMID:26942193

  14. GSTCD and INTS12 regulation and expression in the human lung.

    Directory of Open Access Journals (Sweden)

    Ma'en Obeidat

    Full Text Available Genome-Wide Association Study (GWAS meta-analyses have identified a strong association signal for lung function, which maps to a region on 4q24 containing two oppositely transcribed genes: glutathione S-transferase, C-terminal domain containing (GSTCD and integrator complex subunit 12 (INTS12. Both genes were found to be expressed in a range of human airway cell types. The promoter regions and transcription start sites were determined in mRNA from human lung and a novel splice variant was identified for each gene. We obtained the following evidence for GSTCD and INTS12 co-regulation and expression: (i correlated mRNA expression was observed both via Q-PCR and in a lung expression quantitative trait loci (eQTL study, (ii induction of both GSTCD and INTS12 mRNA expression in human airway smooth muscle cells was seen in response to TGFβ1, (iii a lung eQTL study revealed that both GSTCD and INTS12 mRNA levels positively correlate with percent predicted FEV1, and (iv FEV1 GWAS associated SNPs in 4q24 were found to act as an eQTL for INTS12 in a number of tissues. In fixed sections of human lung tissue, GSTCD protein expression was ubiquitous, whereas INTS12 expression was predominantly in epithelial cells and pneumocytes. During human fetal lung development, GSTCD protein expression was observed to be highest at the earlier pseudoglandular stage (10-12 weeks compared with the later canalicular stage (17-19 weeks, whereas INTS12 expression levels did not alter throughout these stages. Knowledge of the transcriptional and translational regulation and expression of GSTCD and INTS12 provides important insights into the potential role of these genes in determining lung function. Future work is warranted to fully define the functions of INTS12 and GSTCD.

  15. L'intégration de l'informatique à l'enseignement

    OpenAIRE

    Gomel, Janine

    1992-01-01

    Actuellement, dans le domaine de l'enseignement et de l'utilisation de l'informatique, nous parlons beaucoup d'intégration. De l'intégration des savoirs, de celle des disciplines et de celle de l'ordinateur à l'enseignement.Le Programme d'intégration de la micro-informatique à l'enseignement (PIME), programme d'enrichissement que le Ministère offre aux enseignants et aux conseillers pédagogiques, ainsi que « Le village Prologue », une expérience dans une école qui se vit et se multiplie au se...

  16. 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

  17. La problématique des intérêts familiaux en droit public

    OpenAIRE

    Millard, Eric

    1996-01-01

    La notion d'intérêts familiaux n'est pas familière au juriste. En droit civil, on envisagera plus volontiers la question de l'intérêt de la famille, principalement pour déterminer sa compatibilité avec celui de l'enfant ; mais ces intérêts ne recouvrent en rien le sens que peuvent donner aux intérêts familiaux les acteurs des politiques familiales et plus généralement les historiens ou les sociologues qui les étudient. En droit public, la notion est négligée car elle n'est pas de l'actualité...

  18. 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...

  19. Chemical Structures Qrawn with Chem Window3.0%利用Chem Windows3.0绘制化学结构式例谈

    Institute of Scientific and Technical Information of China (English)

    王晓英; 刘松涛; 余德润

    2003-01-01

    Chem Window3.0是功能强大的处理化学结构式的专业性软件.它能轻松地绘制出各类化学物质的结构式等化学专业图形、符号.并且Chem Windows绘制出的结构能与广为流传的Word、WPS2000等文字处理软件完全兼容,因而能在编教材、出试卷、做课件时遇到复杂的结构式借助Chem Window,就能轻松完成.

  20. Initial characterization of the Pf-Int recombinase from the malaria parasite Plasmodium falciparum.

    Directory of Open Access Journals (Sweden)

    Mehdi Ghorbal

    Full Text Available BACKGROUND: Genetic variation is an essential means of evolution and adaptation in many organisms in response to environmental change. Certain DNA alterations can be carried out by site-specific recombinases (SSRs that fall into two families: the serine and the tyrosine recombinases. SSRs are seldom found in eukaryotes. A gene homologous to a tyrosine site-specific recombinase has been identified in the genome of Plasmodium falciparum. The sequence is highly conserved among five other members of Plasmodia. METHODOLOGY/PRINCIPAL FINDINGS: The predicted open reading frame encodes for a ∼57 kDa protein containing a C-terminal domain including the putative tyrosine recombinase conserved active site residues R-H-R-(H/W-Y. The N-terminus has the typical alpha-helical bundle and potentially a mixed alpha-beta domain resembling that of λ-Int. Pf-Int mRNA is expressed differentially during the P. falciparum erythrocytic life stages, peaking in the schizont stage. Recombinant Pf-Int and affinity chromatography of DNA from genomic or synthetic origin were used to identify potential DNA targets after sequencing or micro-array hybridization. Interestingly, the sequences captured also included highly variable subtelomeric genes such as var, rif, and stevor sequences. Electrophoretic mobility shift assays with DNA were carried out to verify Pf-Int/DNA binding. Finally, Pf-Int knock-out parasites were created in order to investigate the biological role of Pf-Int. CONCLUSIONS/SIGNIFICANCE: Our data identify for the first time a malaria parasite gene with structural and functional features of recombinases. Pf-Int may bind to and alter DNA, either in a sequence specific or in a non-specific fashion, and may contribute to programmed or random DNA rearrangements. Pf-Int is the first molecular player identified with a potential role in genome plasticity in this pathogen. Finally, Pf-Int knock-out parasite is viable showing no detectable impact on blood stage

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

    OpenAIRE

    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, mat...

  2. Tight regulation of the intS gene of the KplE1 prophage: a new paradigm for integrase gene regulation.

    Directory of Open Access Journals (Sweden)

    Gaël Panis

    2010-10-01

    Full Text Available Temperate phages have the ability to maintain their genome in their host, a process called lysogeny. For most, passive replication of the phage genome relies on integration into the host's chromosome and becoming a prophage. Prophages remain silent in the absence of stress and replicate passively within their host genome. However, when stressful conditions occur, a prophage excises itself and resumes the viral cycle. Integration and excision of phage genomes are mediated by regulated site-specific recombination catalyzed by tyrosine and serine recombinases. In the KplE1 prophage, site-specific recombination is mediated by the IntS integrase and the TorI recombination directionality factor (RDF. We previously described a sub-family of temperate phages that is characterized by an unusual organization of the recombination module. Consequently, the attL recombination region overlaps with the integrase promoter, and the integrase and RDF genes do not share a common activated promoter upon lytic induction as in the lambda prophage. In this study, we show that the intS gene is tightly regulated by its own product as well as by the TorI RDF protein. In silico analysis revealed that overlap of the attL region with the integrase promoter is widely encountered in prophages present in prokaryotic genomes, suggesting a general occurrence of negatively autoregulated integrase genes. The prediction that these integrase genes are negatively autoregulated was biologically assessed by studying the regulation of several integrase genes from two different Escherichia coli strains. Our results suggest that the majority of tRNA-associated integrase genes in prokaryotic genomes could be autoregulated and that this might be correlated with the recombination efficiency as in KplE1. The consequences of this unprecedented regulation for excessive recombination are discussed.

  3. 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. PMID:26185528

  4. 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.

  5. Analysis of splenic Gr-1int immature myeloid cells in tumor-bearing mice.

    Science.gov (United States)

    Yamamoto, Yoshiko; Ishigaki, Hirohito; Ishida, Hideaki; Itoh, Yasushi; Noda, Yoichi; Ogasawara, Kazumasa

    2008-01-01

    It is known that the number of ImC, expressing myeloid markers, CD11b and Gr-1, increase with tumor growth and ImC play a role in the escape of tumor cells from immunosurveillance in tumor-bearing mice and cancer patients. However, the mechanisms by which ImC suppress immune responses in tumor-bearing mice have not been completely elucidated. In the present study, we investigated the function of splenic ImC freshly isolated from tumor-bearing mice and splenic ImC differentiated in vitro by GM-CSF. Freshly isolated splenic ImC were divided into two groups depending on Gr-1 expression, Gr-1 high (Gr-1hi) and intermediate (Gr-1int). Freshly isolated splenic Gr-1int ImC, but not Gr-1hi ImC, from tumor-bearing mice reduced production of IFN-gamma in CD8+ T cells, but neither splenic Gr-1int ImC nor Gr-1hi ImC isolated from naive mice did. Both Gr-1int and Gr-1hi ImC differentiated in vitro by GM-CSF inhibited production of IFN-gamma in both CD8+ and CD4+ T cells. In addition, the differentiated Gr-1int ImC, one-third of which were CD11c+F4/80+ cells, and their culture supernatants suppressed proliferative responses of T cells stimulated by CD3 ligation, but the differentiated Gr-1hi ImC and their culture supernatants did not. These results suggest that Gr-1int ImC are altered to immune-suppressive cells in tumor circumstances and that they are differentiated by GM-CSF progressively into CD11c+F4/80+ cells with further suppressive activity against T cells.

  6. Apuntes sobre la fisionomía profesional de intérpretes

    OpenAIRE

    Klotchkov, Claudio

    2000-01-01

    Se cree, y con toda razón, que la competencia interpretativa abarca determinados conocimientos y determinadas habilidades individuales de la personalidad del intérprete. La interpretación no vale para cualquiera sino para personas con elevadas vocación y plasticidad comunicativas, lindantes con la dinámica del arte escénico. ¿Cuáles son las supuestas condiciones que un intérprete debe reunir? ¿Qué estrategias y tácticas del perfeccionamiento conductual ha de desplegar para estar a la altura d...

  7. L'intégration du cloud computing au sein d'une PME genevoise

    OpenAIRE

    Nkidiaka, Ndongala Brady; Leclere, Olivier

    2014-01-01

    Ce travail de Bachelor a pour but de servir de support aux PME genevoises qui veulent étudier la possibilité d’intégrer le Cloud Computing au sein de leurs locaux. Il est donc question des grandes problématiques liées à l’introduction du Cloud Computing en entreprise. Mon travail contient sept chapitres. Nous commencerons par les définitions du Cloud Computing et des PME. Puis nous nous intéresserons à l’organisation du Cloud Computing au sein de l’entreprise. Il s’agira, ici, de s’assurer de...

  8. 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

    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....... Availability: HExpoChem is available at http://www.cbs.dtu.dk/services/HExpoChem-1.0/. Contact: karine@cbs.dtu.dk Supplementary information: Supplementary data are available at Bioinformatics online....

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

    OpenAIRE

    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.

    2016-01-01

    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: 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 anthropogeni...

  10. radEq Add-On Module for CFD Solver Loci-CHEM

    Science.gov (United States)

    McCloud, Peter

    2013-01-01

    Loci-CHEM to be applied to flow velocities where surface radiation due to heating from compression and friction becomes significant. The module adds a radiation equilibrium boundary condition to the computational fluid dynamics (CFD) code to produce accurate results. The module expanded the upper limit for accurate CFD solutions of Loci-CHEM from Mach 4 to Mach 10 based on Space Shuttle Orbiter Re-Entry trajectories. Loci-CHEM already has a very promising architecture and performance, but absence of radiation equilibrium boundary condition limited the application of Loci-CHEM to below Mach 4. The immediate advantage of the add-on module is that it allows Loci-CHEM to work with supersonic flows up to Mach 10. This transformed Loci-CHEM from a rocket engine- heritage CFD code with general subsonic and low-supersonic applications, to an aeroheating code with hypersonic applications. The follow-on advantage of the module is that it is a building block for additional add-on modules that will solve for the heating generated at Mach numbers higher than 10.

  11. Inteligentný integrovaný železničný systém InteGrail

    OpenAIRE

    Bednárová, Miroslava

    2013-01-01

    The aim of this thesis is to introduce the intelligent integrated railway system InteGrail. The thesis is divided into three logical parts, of which the first deals with history and development of European railways in the chosen countries. The second part describes development of specific intelligent railway systems, from their beginnings to the last predecessor of InteGrail. The last part is focused on the system InteGrail, its contents, goals and outputs. In the conclusion the thesis assess...

  12. Intégration d'éoliennes dans le GridLab

    OpenAIRE

    Lagger, Zacharie; Morand, Gilbert-André

    2015-01-01

    Intégration du modèle d’éolienne de l’HES-SO au Gridlab afin d’étudier l’injection d’énergie dans le réseau BT. Pilotage du modèle d’éolienne en temps réel par l’application de mesures physiques.

  13. The INT Photometric Hα Survey of the Northern Galactic Plane (IPHAS)

    NARCIS (Netherlands)

    Drew, J.E.; Groot, P.J.; Morales-Rueda, L.; Roelofs, G.H.A.

    2005-01-01

    The Isaac Newton Telescope (INT) Photometric Halpha Survey of the Northern Galactic Plane (IPHAS) is a 1800-deg2 CCD survey of the northern Milky Way spanning the latitude range -5° < b < + 5° and reaching down to r'~= 20 (10sigma). Representative observations and an assessment of point-s

  14. Molecular Component Structures Mediated Formation of Self-assemblies

    Institute of Scientific and Technical Information of China (English)

    YANG; Wen-sheng

    2001-01-01

    [1]Lehn, J. M., Angew. Chem. Int. Ed. Engl. , 29, 1 307(1990)[2]Whitesides, G. M. , Mathias, J. P. and Seto, C. T. , Science, 254, 1 312(1991)[3]Koert, U., Harding, M. M. and Lehn, J. M. , Nature, 346, 339(1990)[4]Kimizuka, N. , Fujikawa, S. , Kuwahara, H. , et al. , J. Chem. Soc. , Chem. Commun. , 2 103(1995)[5]Yang, W. S., Chai, X. D.,Chi, L. F., et al., Chem. Eur.J., 5, 1 144(1999)[6]Cao, Y. W., Chai, X. D., Chen, S. G., et al., Synth. Met., 71, 1 733(1995)[7]Mathias, J. P. , Simanek, E. E. , Zerkowski, J. A. , et al. , J. Am. Chem. Soc. , 116, 4 316(1994)[8]Clayton, A. H. A. , Ghiggino, K. P. , Lawson, J. M. , et al. , J. Photochem. Photoboil. A.. Chem., 80, 323(1994)[9]Hunter, C. A. , Chem. Soc. Rev. , 101(1994)[10]Beeson, J. C. , Fitzgerald, L. J. , Gullucci, J. C. , et al. , J. Am. Chem. Soc. , 116, 4 621(1994)[11]Peng, X. G. , Guan, S. Q. , Chai, X. D. , et al. , J. Phys. Chem. , 96, 3170(1992) and references therein

  15. 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

  16. Synthesis of Nanometer-sized Mesoporous Oxide Spheres

    Institute of Scientific and Technical Information of China (English)

    LUO; Qian

    2001-01-01

    [1]Kresge C.T., Leonowicz M. E., Roth W. J. et al. , Nature, 359, 710(1992)[2]Zhao D., Feng J., Huo Q. et al., Science. 297, 548(1998)[3]Zhao D., Huo Q., Feng J. et al. , J. Am. Chem. Soc. , 120, 6 024(1998)[4]Yang P., Zhao D., Margolese D. I. et al. , Nature, 396, 152(1998)[5]Attard G. S. , Barrlett P. N. , Coleman N. R. B. et al. , Science, 278, 838(1997)[6]Antonietti M.and Goltner C. , Angew. Chem. Int. Ed. Engl., 36, 910(1997)[7]Zhao D., Yang P., Melosh N. et al., Adv. Mater., 10, 1 380(1998)[8]Huo Q., Zhao D., Feng J. et al. , Adv. Mater., 9, 974(1997)[9].Yang H. , Coombs N. , Ozin G. A. , Nature, 386, 692(1997)[10]Lin H. P., Cheng S. , Mou C. Y. , Chem. Mater. , 10, 3 772(1998)[11]Grun M. , Klaus I. L. , Unger K. , Adv. Mater. , 9, 254(1997)[12]Huo Q. S. , Feng J. L. , Schuth F. et al. , Chem. Mater. , 9, 14(1997)[13]Qi L. M., Ma J. M., Cheng H. M. et al., Chem. Mater., 10, 1 623(1998)[14]Bagshaw S. A., Pinnavaia T. J., Angew. Chem. Int. Ed. Engl. , 35, 1 102(1996)[15]Stober W. , Fink A. , Bohn E. , J. Colloid . Interface. Sci. , 26, 62(1968)

  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. BioInt: an integrative biological object-oriented application framework and interpreter.

    Science.gov (United States)

    Desai, Sanket; Burra, Prasad

    2015-01-01

    BioInt, a biological programming application framework and interpreter, is an attempt to equip the researchers with seamless integration, efficient extraction and effortless analysis of the data from various biological databases and algorithms. Based on the type of biological data, algorithms and related functionalities, a biology-specific framework was developed which has nine modules. The modules are a compilation of numerous reusable BioADTs. This software ecosystem containing more than 450 biological objects underneath the interpreter makes it flexible, integrative and comprehensive. Similar to Python, BioInt eliminates the compilation and linking steps cutting the time significantly. The researcher can write the scripts using available BioADTs (following C++ syntax) and execute them interactively or use as a command line application. It has features that enable automation, extension of the framework with new/external BioADTs/libraries and deployment of complex work flows.

  20. Mieux comprendre la notion d’intégration entre apprentissage et jeu

    OpenAIRE

    Szilas, Nicolas; Sutter Widmer, Denise Josiane

    2009-01-01

    Concrétiser le potentiel des jeux vidéos pour l'apprentissage, c'est peut-être avant tout répondre à des questions à la fois fondamentales et pratiques : comment intégrer le contenu d'apprentissage dans un jeu ? Comment, dans un jeu pédagogique, ne sacrifier ni le gameplay, ni la qualité pédagogique, ni les deux ? Pour cela, après une rapide analyse de deux jeux pédagogiques de qualité, nous proposons une analyse systémique/sémiotique des jeux pour disséquer le concept d'intégration jeu – app...

  1. Recent developments of InteCAST software and its applications on special castings

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    with the development of computer technology, foundry CAE technology has made rapid progress. Commercial software packages of casting process simulation, therefore, have become more and more practical. This paper introduces both the recent developments and some applications of InteCAST software, a commercial numerical simulation software package for foundry industry, with more than 120 customers all over the world. The function modules of InteCAST8.0 and some new techniques, such as uneven mesh technology for mold filling simulation and numerical mouse technology for data visualization, were introduced. Several applications on special castings such as investment casting, low pressure die casting, and high pressure die casting, were given. These applications showed that the software can help engineers to optimize casting process by forecasting casting defect.

  2. 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.

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

    DEFF Research Database (Denmark)

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

    2016-01-01

    properties. In addition, the user has the possibility to search by compound, target, pathway, disease and clinical effect. Genetic variations associated to target proteins were integrated, making it possible to plan pharmacogenetic studies and to suggest human response variability to drug. Finally......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...

  4. 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].

  5. 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.

  6. 化工软件ChemCAD简介及其数据实时性显示的实现

    Institute of Scientific and Technical Information of China (English)

    王莉

    2010-01-01

    主要介绍目前使用较为广泛的化工软件Chem CAD,并且改进了Chem CAD数据不能动态实时显示的缺点,并通过利用VC++编程工具实现了在Chem CAD环境中的数据动态实时显示.

  7. The Origin of Ultralow Thermal Conductivity in InTe: Lone-Pair-Induced Anharmonic Rattling.

    Science.gov (United States)

    Jana, Manoj K; Pal, Koushik; Waghmare, Umesh V; Biswas, Kanishka

    2016-06-27

    Understanding the origin of intrinsically low thermal conductivity is fundamentally important to the development of high-performance thermoelectric materials, which can convert waste-heat into electricity. Herein, we report an ultralow lattice thermal conductivity (ca. 0.4 W m(-1)  K(-1) ) in mixed valent InTe (that is, In(+) In(3+) Te2 ), which exhibits an intrinsic bonding asymmetry with coexistent covalent and ionic substructures. The phonon dispersion of InTe exhibits, along with low-energy flat branches, weak instabilities associated with the rattling vibrations of In(+) atoms along the columnar ionic substructure. These weakly unstable phonons originate from the 5s(2) lone pair of the In(+) atom and are strongly anharmonic, which scatter the heat-carrying acoustic phonons through strong anharmonic phonon-phonon interactions, as evident in anomalously high mode Grüneisen parameters. A maximum thermoelectric figure of merit (z T) of about 0.9 is achieved at 600 K for the 0.3 mol % In-deficient sample, making InTe a promising material for mid-temperature thermoelectric applications.

  8. Gr1(intCD11b+ myeloid-derived suppressor cells in Mycobacterium tuberculosis infection.

    Directory of Open Access Journals (Sweden)

    Andrés Obregón-Henao

    Full Text Available BACKGROUND: Tuberculosis is one of the world's leading killers, stealing 1.4 million lives and causing 8.7 million new and relapsed infections in 2011. The only vaccine against tuberculosis is BCG which demonstrates variable efficacy in adults worldwide. Human infection with Mycobacterium tuberculosis results in the influx of inflammatory cells to the lung in an attempt to wall off bacilli by forming a granuloma. Gr1(intCD11b(+ cells are called myeloid-derived suppressor cells (MDSC and play a major role in regulation of inflammation in many pathological conditions. Although MDSC have been described primarily in cancer their function in tuberculosis remains unknown. During M. tuberculosis infection it is crucial to understand the function of cells involved in the regulation of inflammation during granuloma formation. Understanding their relative impact on the bacilli and other cellular phenotypes is necessary for future vaccine and drug design. METHODOLOGY/PRINCIPAL FINDINGS: We compared the bacterial burden, lung pathology and Gr1(intCD11b(+ myeloid-derived suppressor cell immune responses in M. tuberculosis infected NOS2-/-, RAG-/-, C3HeB/FeJ and C57/BL6 mice. Gr-1(+ cells could be found on the edges of necrotic lung lesions in NOS2-/-, RAG-/-, and C3HeB/FeJ, but were absent in wild-type mice. Both populations of Gr1(+CD11b(+ cells expressed high levels of arginase-1, and IL-17, additional markers of myeloid derived suppressor cells. We then sorted the Gr1(hi and Gr1(int populations from M. tuberculosis infected NOS-/- mice and placed the sorted both Gr1(int populations at different ratios with naïve or M. tuberculosis infected splenocytes and evaluated their ability to induce activation and proliferation of CD4+T cells. Our results showed that both Gr1(hi and Gr1(int cells were able to induce activation and proliferation of CD4+ T cells. However this response was reduced as the ratio of CD4(+ T to Gr1(+ cells increased. Our results

  9. Gr1intCD11b+ Myeloid-Derived Suppressor Cells in Mycobacterium tuberculosis Infection

    Science.gov (United States)

    Obregón-Henao, Andrés; Henao-Tamayo, Marcela; Orme, Ian M.; Ordway, Diane J.

    2013-01-01

    Background Tuberculosis is one of the world’s leading killers, stealing 1.4 million lives and causing 8.7 million new and relapsed infections in 2011. The only vaccine against tuberculosis is BCG which demonstrates variable efficacy in adults worldwide. Human infection with Mycobacterium tuberculosis results in the influx of inflammatory cells to the lung in an attempt to wall off bacilli by forming a granuloma. Gr1intCD11b+ cells are called myeloid-derived suppressor cells (MDSC) and play a major role in regulation of inflammation in many pathological conditions. Although MDSC have been described primarily in cancer their function in tuberculosis remains unknown. During M. tuberculosis infection it is crucial to understand the function of cells involved in the regulation of inflammation during granuloma formation. Understanding their relative impact on the bacilli and other cellular phenotypes is necessary for future vaccine and drug design. Methodology/Principal Findings We compared the bacterial burden, lung pathology and Gr1intCD11b+ myeloid-derived suppressor cell immune responses in M. tuberculosis infected NOS2-/-, RAG-/-, C3HeB/FeJ and C57/BL6 mice. Gr-1+ cells could be found on the edges of necrotic lung lesions in NOS2-/-, RAG-/-, and C3HeB/FeJ, but were absent in wild-type mice. Both populations of Gr1+CD11b+ cells expressed high levels of arginase-1, and IL-17, additional markers of myeloid derived suppressor cells. We then sorted the Gr1hi and Gr1int populations from M. tuberculosis infected NOS-/- mice and placed the sorted both Gr1int populations at different ratios with naïve or M. tuberculosis infected splenocytes and evaluated their ability to induce activation and proliferation of CD4+T cells. Our results showed that both Gr1hi and Gr1int cells were able to induce activation and proliferation of CD4+ T cells. However this response was reduced as the ratio of CD4+ T to Gr1+ cells increased. Our results illustrate a yet unrecognized interplay

  10. 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…

  11. 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

  12. 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.

  13. Chemistry Provision for Primary Pupils: The Experiences of 10 Years of Bristol ChemLabs Outreach

    Science.gov (United States)

    Harrison, Timothy G.; Shallcross, Dudley E.

    2016-01-01

    Bristol ChemLabS, the UK's Centre for Excellence in Teaching and Learning in practical chemistry, delivers numerous outreach activity days per year for thousands of primary school pupils annually. These mainly comprise demonstration assemblies and hands on workshops for pupils in the main. The activities support the UK's Key Stage 2 science…

  14. 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

  15. ChemSession'09 - 6. Warsaw Seminar of the PhD Students in Chemistry - Abstracts

    International Nuclear Information System (INIS)

    Book of Abstracts contains short descriptions of presentations 3 lectures and 105 posters presented during ChemSession'09 - 6th Warsaw Seminar of the PhD Students in Chemistry. Several posters were devoted to the radiochemistry, radiochemical analysis, radiation chemistry and radiobiology. Some posters on the material science dealing with materials important to nuclear sciences can be also found

  16. 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; Bodily, Greg; Allen, Rob

    2004-01-01

    Virtual ChemLab project is an instructional laboratory involved in providing a practical experience by connecting the theory and laboratory practicals, teaching laboratory techniques and teaching the cognitive processes. This lab provides the students with the freedom to explore, repeat the procedures again, focuses on the underlying principles of…

  17. Industrial capability to chem-mill aluminum alloy 2219 in T-37 and T-87

    Science.gov (United States)

    Milewski, C., Jr.; Chen, K. C. S.

    1979-01-01

    Procedures and chemical baths were developed for chem-milling aluminum alloy 2219. Using a series of sample etchings, it was found that good etching results could be obtained by using 'white plastic for porcelain repair (toluol, xylol, and petroleum distillates)' on top of cellosolve acetate as resist coatings and ferric chloride as on etchant.

  18. ChemSession'08 - 5. Warsaw Seminar of the PhD Students in Chemistry - Abstracts

    International Nuclear Information System (INIS)

    Book of Abstracts consists of short descriptions of presentations: 5 lectures and 127 posters presented during ChemSession'08 - 5th Warsaw Seminar of the PhD Students in Chemistry. Several posters were devoted to the radiochemistry, radiochemical analysis, radiation chemistry and radiobiology. Some posters on the material science dealing with materials important to nuclear sciences can be also found

  19. iNuc-PhysChem: a sequence-based predictor for identifying nucleosomes via physicochemical properties.

    Directory of Open Access Journals (Sweden)

    Wei Chen

    Full Text Available Nucleosome positioning has important roles in key cellular processes. Although intensive efforts have been made in this area, the rules defining nucleosome positioning is still elusive and debated. In this study, we carried out a systematic comparison among the profiles of twelve DNA physicochemical features between the nucleosomal and linker sequences in the Saccharomyces cerevisiae genome. We found that nucleosomal sequences have some position-specific physicochemical features, which can be used for in-depth studying nucleosomes. Meanwhile, a new predictor, called iNuc-PhysChem, was developed for identification of nucleosomal sequences by incorporating these physicochemical properties into a 1788-D (dimensional feature vector, which was further reduced to a 884-D vector via the IFS (incremental feature selection procedure to optimize the feature set. It was observed by a cross-validation test on a benchmark dataset that the overall success rate achieved by iNuc-PhysChem was over 96% in identifying nucleosomal or linker sequences. As a web-server, iNuc-PhysChem is freely accessible to the public at http://lin.uestc.edu.cn/server/iNuc-PhysChem. For the convenience of the vast majority of experimental scientists, 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 that were presented just for the integrity in developing the predictor. Meanwhile, for those who prefer to run predictions in their own computers, the predictor's code can be easily downloaded from the web-server. It is anticipated that iNuc-PhysChem may become a useful high throughput tool for both basic research and drug design.

  20. The Text-mining based PubChem Bioassay neighboring analysis

    Directory of Open Access Journals (Sweden)

    Wang Yanli

    2010-11-01

    Full Text Available Abstract Background In recent years, the number of High Throughput Screening (HTS assays deposited in PubChem has grown quickly. As a result, the volume of both the structured information (i.e. molecular structure, bioactivities and the unstructured information (such as descriptions of bioassay experiments, has been increasing exponentially. As a result, it has become even more demanding and challenging to efficiently assemble the bioactivity data by mining the huge amount of information to identify and interpret the relationships among the diversified bioassay experiments. In this work, we propose a text-mining based approach for bioassay neighboring analysis from the unstructured text descriptions contained in the PubChem BioAssay database. Results The neighboring analysis is achieved by evaluating the cosine scores of each bioassay pair and fraction of overlaps among the human-curated neighbors. Our results from the cosine score distribution analysis and assay neighbor clustering analysis on all PubChem bioassays suggest that strong correlations among the bioassays can be identified from their conceptual relevance. A comparison with other existing assay neighboring methods suggests that the text-mining based bioassay neighboring approach provides meaningful linkages among the PubChem bioassays, and complements the existing methods by identifying additional relationships among the bioassay entries. Conclusions The text-mining based bioassay neighboring analysis is efficient for correlating bioassays and studying different aspects of a biological process, which are otherwise difficult to achieve by existing neighboring procedures due to the lack of specific annotations and structured information. It is suggested that the text-mining based bioassay neighboring analysis can be used as a standalone or as a complementary tool for the PubChem bioassay neighboring process to enable efficient integration of assay results and generate hypotheses for

  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. Road and Street Centerlines, rd int - Parowan, Published in 2005, 1:24000 (1in=2000ft) scale, Iron County.

    Data.gov (United States)

    NSGIC GIS Inventory (aka Ramona) — , published at 1:24000 (1in=2000ft) scale, was produced all or in part from Other information as of 2005. It is described as 'rd int - Parowan'. The extent of these...

  3. IntCal13 and Marine13 Radiocarbon Age Calibration Curves 0–50,000 Years cal BP

    OpenAIRE

    Bard, Edouard; Bayliss, Alex; Beck, J. Warren; Blackwell, Paul G.; Bronk Ramsey, Christopher; Caitlin E. Buck; Cheng, Hai; Edwards, R. Lawrence; Friedrich, Michael; Grootes, Pieter M; Guilderson, Thomas P; Haflidason, Haflidi; Hajdas, Irka; Hatté, Christine; Heaton, Timothy J.

    2013-01-01

    The IntCal09 and Marine09 radiocarbon calibration curves have been revised utilizing newly available and updated data sets from C-14 measurements on tree rings, plant macrofossils, speleothems, corals, and foraminifera. The calibration curves were derived from the data using the random walk model (RWM) used to generate IntCal09 and Marine09, which has been revised to account for additional uncertainties and error structures. The new curves were ratified at the 21st International Radiocarbon c...

  4. 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

  5. Art et violence de masse. Dialogue avec Juan-Manuel Echavarria (version intégrale)

    OpenAIRE

    Nanteuil, Matthieu de

    2011-01-01

    Entretien avec Juan-Manuel Echavarria, photographe et artiste colombien, à propos du rapport entre son oeuvre et la violence qui déchire la Colombie depuis des décennies. "Ce qui m’intéresse, aujourd’hui, à travers ma photographie, c’est de sortir de cette enceinte de quatre murs que forme mon studio de Bogotá pour me rendre dans la campagne colombienne, cette campagne frappée par une violence inimaginable et depuis si longtemps. Il n’y a sans doute pas d’autres façons de connaître notre réal...

  6. Campylobacter jejuni induces diverse kinetics and profiles of cytokine genes in INT-407 cells

    International Nuclear Information System (INIS)

    Objective was to examine the kinetic ability of embryonic human epithelial INT-407 cells to express messenger ribonucleic acid (mRNA) for various cytokines and chemokines in response to Campylobacter jejuni (C. jejuni) stimulation. In an experimental single-blind study, cultured embryonic human epithelial INT-407 cells were treated with different concentrations of viable C. jejuni, its sonicated and filtered supernatant. A modified non-radioactive in situ hybridization using probe cocktails was used to measure mRNA levels for the pro-inflammatory cytokines interleukin (IL)-1beta, IL-6, interferon-gamma, tumor necrosis factor (TNF)-alpha, transforming growth factor (TGF)-beta1 and IL-8 and the anti-inflammatory cytokines, IL-4 and IL-10. The study was carried out from September 2005 to March 2007 at the Department of Microbiology, Immunology and Infectious Diseases, College of Medicine and Medical Sciences, Arabian Gulf University, Bahrain. Viable C. jejuni sonicated bacteria and filtered supernatant induced high mRNA expression for the pro-inflammatory cytokines IL-1 beta, IL-6, IFN-gama, TNF-alpha, TGF-beta and IL-8 which peaked at the 12 hours post stimulation. Anti-inflammatory cytokine IL-4 and IL-10 mNRA expression were induced maximally at 3 hours post stimulation mainly by sonicated bacteria and filtrated supernatant, however, not with living bacteria and filtrated supernatant, however, not with living bacteria. Untreated embryonic human epithelial INT-407 cells expressed low amount of mNRA for the various cytokines and chemokines at all time points. For each cytokine, 4 samples were used per time hour. This study demonstrated that embryonic human epithelial INT-407 cells in response to viable C. jejuni or its cytotxins can alter cytokine and chemokine mNRA expression patterns and kinetics suggesting a potential role for these mediators in the immunopathogenesis of the infection caused by this pathogen, which might be relevant for future immunotherapeutic

  7. Réflexions sur l'intégration des TICS en EPS

    OpenAIRE

    Morieux, Marc; Thivent, Bernard; Denis, Gil

    2000-01-01

    Si l'intégration des Technologies de l'Information et de la Communication (TIC) en EPS (éducation physique et sportive) participe d'un mouvement général de l'ensemble des disciplines d'enseignement, ce mouvement nous semble présenter dans notre discipline des spécificités que nous souhaitons expliquer dans ce document. Les enseignants d'EPS utilisent parfois, pour les enseignements qu'ils dispensent, des outils (camescope, cardiofréquencemètre 1, micro-ordinateur...) que la technologie met à ...

  8. Intégration des moyens de paiement non bancaires sur Internet

    OpenAIRE

    Abdellaoui, Refka

    2012-01-01

    Le commerce électronique actuel en Europe est essentiellement bancaire et s’articule autour des moyens de paiement traditionnels : carte bancaire, chèque, virement, etc. Cependant, avec l’apparition de nouvelles technologies et l’évolution des règlementations, on a vu émerger progressivement de nouveaux moyens de paiement ainsi que le développement de plusieurs canaux de paiement sur Internet. Au cours de cette thèse, nous nous sommes intéressés donc aux nouveaux moyens de paiement et à leur ...

  9. Mw Spectroscopy Coupled with Ultrafast UV Laser Vaporization: {RIBOSE} Found in the Gas Phase

    Science.gov (United States)

    Cocinero, Emilio J.; Ecija, Patricia; Basterretxea, Francisco J.; Fernandez, Jose A.; Castano, Fernando; Lesarri, Alberto; Grabow, Jens-Uwe

    2012-06-01

    Sugars are aldoses or ketoses with multiple hydroxy groups which have been elusive to spectroscopic studies. Here we report a rotational study of the aldopentose ribose. According to any standard textbook aldopentoses can exhibit either linear forms, cyclic five-membered (furanose) structures or six-membered (pyranose) rings, occurring either as α- or β- anomers depending on the orientation of the hydroxy group at C-1 (anomeric carbon). β-Furanose is predominant in ribonucleosides, RNA, ATP and other biochemically relevant derivatives, but is β-furanose the native form also of free ribose? Recent condensed-phase X-ray and older NMR studies delivered conflicting results. In order to solve this question we conducted a microwave study on D-ribose that, owing to ultrafast UV laser vaporization, has become the first C-5 sugar observed with rotational resolution. The spectrum revealed six conformations of free ribose, preferentially adopting β-pyranose chairs as well as higher-energy α-pyranose forms. The method also allowed for unambiguous distinction between different orientations of the hydroxy groups, which stabilize the structures by cooperative hydrogen-bond networks. No evidence was observed of the α-/β-furanoses or linear forms found in the biochemical derivatives. i) D. Šišak, L. B. McCusker, G. Zandomeneghi, B. H. Meier, D. Bläser, R. Boese, W. B. Schweizer, R. Gylmour and J. D. Dunitz Angew. Chem. Int. Ed. 49, 4503, 2010. ii) W. Saenger Angew. Chem. Int. Ed. 49, 6487, 2010. i) M. Rudrum, and D. F. Shaw, J. Chem. Soc. 52, 1965. ii) R. U. Lemieux and J. D. Stevens Can. J. Chem. 44, 249, 1966. iii) E. Breitmaier and U. Hollstein Org. Magn. Reson. 8, 573, 1976. E. J. Cocinero, A. Lesarri, P. Écija, F. J. Basterretxea, J. U. Grabow, J. A. Fernández and F. Castaño Angew. Chem. Int. Ed. in press: DOI: 10.1002/anie.201107973, 2012.

  10. 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.

  11. Characterising Brazilian biomass burning emissions using WRF-Chem with MOSAIC sectional aerosol

    Directory of Open Access Journals (Sweden)

    S. Archer-Nicholls

    2014-09-01

    Full Text Available The South American Biomass Burning Analysis (SAMBBA field campaign took detailed in-situ flight measurements of aerosol during the 2012 dry season to characterise biomass burning aerosol and improve understanding of its impacts on weather and climate. Developments have been made to the Weather research and Forecast model with chemistry (WRF-Chem model to improve the representation of biomass burning aerosol in the region by coupling a sectional aerosol scheme to the plume rise parameterisation. Brazilian Biomass Burning Emissions Model (3BEM fire emissions are used, prepared using PREP-CHEM-SRC, and mapped to CBM-Z and MOSAIC species. Model results have been evaluated against remote sensing products, AERONET sites, and four case studies of flight measurements from the SAMBBA campaign. WRF-Chem predicted layers of elevated aerosol loadings (5–20 μg sm−3 of particulate organic matter at high altitude (6–8 km over tropical forest regions, while flight measurements showed a sharp decrease above 2–4 km altitude. This difference was attributed to the plume-rise parameterisation overestimating injection height. The 3BEM emissions product was modified using estimates of active fire size and burned area for the 2012 fire season, which reduced the fire size. The enhancement factor for fire emissions was increased from 1.3 to 5 to retain reasonable aerosol optical depths (AOD. The smaller fire size lowered the injection height of the emissions, but WRF-Chem still showed elevated aerosol loadings between 4–5 km altitude. Over eastern Cerrado (savannah-like regions, both modelled and measured aerosol loadings decreased above approximately 4 km altitude. Compared with MODIS satellite data and AERONET sites, WRF-Chem represented AOD magnitude well (between 0.3–1.5 over western tropical forest fire regions in the first half of the campaign, but tended to over-predict them in the second half, when precipitation was more significant. Over eastern

  12. Characterising Brazilian biomass burning emissions using WRF-Chem with MOSAIC sectional aerosol

    Directory of Open Access Journals (Sweden)

    S. Archer-Nicholls

    2015-03-01

    Full Text Available The South American Biomass Burning Analysis (SAMBBA field campaign took detailed in situ flight measurements of aerosol during the 2012 dry season to characterise biomass burning aerosol and improve understanding of its impacts on weather and climate. Developments have been made to the Weather Research and Forecast model with chemistry (WRF-Chem model to improve the representation of biomass burning aerosol in the region, by coupling a sectional aerosol scheme to the plume-rise parameterisation. Brazilian Biomass Burning Emissions Model (3BEM fire emissions are used, prepared using PREP-CHEM-SRC, and mapped to CBM-Z and MOSAIC species. Model results have been evaluated against remote sensing products, AERONET sites, and four case studies of flight measurements from the SAMBBA campaign. WRF-Chem predicted layers of elevated aerosol loadings (5–20 μg sm−3 of particulate organic matter at high altitude (6–8 km over tropical forest regions, while flight measurements showed a sharp decrease above 2–4 km altitude. This difference was attributed to the plume-rise parameterisation overestimating injection height. The 3BEM emissions product was modified using estimates of active fire size and burned area for the 2012 fire season, which reduced the fire size. The enhancement factor for fire emissions was increased from 1.3 to 5 to retain reasonable aerosol optical depths (AODs. The smaller fire size lowered the injection height of the emissions, but WRF-Chem still showed elevated aerosol loadings between 4–5 km altitude. Over eastern cerrado (savannah-like regions, both modelled and measured aerosol loadings decreased above approximately 4 km altitude. Compared with MODIS satellite data and AERONET sites, WRF-Chem represented AOD magnitude well (between 0.3–1.5 over western tropical forest fire regions in the first half of the campaign, but tended to over-predict them in the second half, when precipitation was more significant. Over eastern

  13. 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. PMID:25469626

  14. The integrator complex subunit 6 (Ints6 confines the dorsal organizer in vertebrate embryogenesis.

    Directory of Open Access Journals (Sweden)

    Lee D Kapp

    2013-10-01

    Full Text Available Dorsoventral patterning of the embryonic axis relies upon the mutual antagonism of competing signaling pathways to establish a balance between ventralizing BMP signaling and dorsal cell fate specification mediated by the organizer. In zebrafish, the initial embryo-wide domain of BMP signaling is refined into a morphogenetic gradient following activation dorsally of a maternal Wnt pathway. The accumulation of β-catenin in nuclei on the dorsal side of the embryo then leads to repression of BMP signaling dorsally and the induction of dorsal cell fates mediated by Nodal and FGF signaling. A separate Wnt pathway operates zygotically via Wnt8a to limit dorsal cell fate specification and maintain the expression of ventralizing genes in ventrolateral domains. We have isolated a recessive dorsalizing maternal-effect mutation disrupting the gene encoding Integrator Complex Subunit 6 (Ints6. Due to widespread de-repression of dorsal organizer genes, embryos from mutant mothers fail to maintain expression of BMP ligands, fail to fully express vox and ved, two mediators of Wnt8a, display delayed cell movements during gastrulation, and severe dorsalization. Consistent with radial dorsalization, affected embryos display multiple independent axial domains along with ectopic dorsal forerunner cells. Limiting Nodal signaling or restoring BMP signaling restores wild-type patterning to affected embryos. Our results are consistent with a novel role for Ints6 in restricting the vertebrate organizer to a dorsal domain in embryonic patterning.

  15. Entre a pedagogia legisladora e as pedagogias intérpretes

    Directory of Open Access Journals (Sweden)

    VIVIANE CASTRO CAMOZZATO

    2015-01-01

    Full Text Available Con base en las metáforas del legislador (asociado a la modernidad e intérprete (asociado a la posmodernidad discutidas por Zygmunt Bauman, este artículo problematiza algunos de los embates en torno a los significados de la pedagogía, intentando mostrar las inversiones para legislar a partir de ella y, también, la operación de interpretar con las pedagogías. El lema central se encuentra en el hecho de que las formas de demarcar, definir, cercar el concepto de pedagogía, se relaciona con una voluntad que es la de legislar sobre la sociedad y sus individuos. Con las fecundas transformaciones que han reconfigurado la sociedad y el estado de la cultura, se argumenta que ha habido una necesidad de que la pedagogía se adecuara a estas reconfiguraciones, actuando como intérprete de la cultura –lo que proporcionó, por su vez, la pluralidad del concepto de pedagogía y de las intenciones que la cruzan.

  16. The Semantics of Chemical Markup Language (CML) for Computational Chemistry : CompChem

    OpenAIRE

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

    2012-01-01

    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 geometr...

  17. ChemSession'11 - 8. Warsaw Seminar of the PhD Students in Chemistry - Abstracts

    International Nuclear Information System (INIS)

    Book of Abstracts contains short descriptions of presentations: 4 lectures, 1 communication and 149 posters presented during ChemSession'11 - 8th Warsaw Seminar of the PhD Students in Chemistry (Warsaw, 13.05.2011). Several posters were devoted to the radiochemistry, radiochemical analysis, radiation chemistry, application of the radionuclides and radiobiology. Some posters on the material science dealing with materials important to nuclear sciences can be also mentioned.

  18. 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.

  19. 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.

  20. Effective fragment potential method in Q-CHEM: a guide for users and developers.

    Science.gov (United States)

    Ghosh, Debashree; Kosenkov, Dmytro; Vanovschi, Vitalii; Flick, Joanna; Kaliman, Ilya; Shao, Yihan; Gilbert, Andrew T B; Krylov, Anna I; Slipchenko, Lyudmila V

    2013-05-01

    A detailed description of the implementation of the effective fragment potential (EFP) method in the Q-CHEM electronic structure package is presented. The Q-CHEM implementation interfaces EFP with standard quantum mechanical (QM) methods such as Hartree-Fock, density functional theory, perturbation theory, and coupled-cluster methods, as well as with methods for electronically excited and open-shell species, for example, configuration interaction, time-dependent density functional theory, and equation-of-motion coupled-cluster models. In addition to the QM/EFP functionality, a "fragment-only" feature is also available (when the system is described by effective fragments only). To aid further developments of the EFP methodology, a detailed description of the C++ classes and EFP module's workflow is presented. The EFP input structure and EFP job options are described. To assist setting up and performing EFP calculations, a collection of Perl service scripts is provided. The precomputed EFP parameters for standard fragments such as common solvents are stored in Q-CHEM's auxiliary library; they can be easily invoked, similar to specifying standard basis sets. The instructions for generating user-defined EFP parameters are given. Fragments positions can be specified by their center of mass coordinates and Euler angles. The interface with the IQMOL and WEBMO software is also described. PMID:23319180

  1. 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.

  2. 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.

  3. CHEM-PATH-TRACKER: An automated tool to analyze chemical motifs in molecular structures.

    Science.gov (United States)

    Ribeiro, João V; Cerqueira, N M F S A; Fernandes, Pedro A; Ramos, Maria J

    2014-07-01

    In this article, we propose a method for locating functionally relevant chemical motifs in protein structures. The chemical motifs can be a small group of residues or structure protein fragments with highly conserved properties that have important biological functions. However, the detection of chemical motifs is rather difficult because they often consist of a set of amino acid residues separated by long, variable regions, and they only come together to form a functional group when the protein is folded into its three-dimensional structure. Furthermore, the assemblage of these residues is often dependent on non-covalent interactions among the constituent amino acids that are difficult to detect or visualize. To simplify the analysis of these chemical motifs and give access to a generalized use for all users, we developed chem-path-tracker. This software is a VMD plug-in that allows the user to highlight and reveal potential chemical motifs requiring only a few selections. The analysis is based on atoms/residues pair distances applying a modified version of Dijkstra's algorithm, and it makes possible to monitor the distances of a large pathway, even during a molecular dynamics simulation. This tool turned out to be very useful, fast, and user-friendly in the performed tests. The chem-path-tracker package is distributed as an independent platform and can be found at http://www.fc.up.pt/PortoBioComp/database/doku.php?id=chem-path-tracker. PMID:24775806

  4. 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).

  5. Chemerin/ChemR23 signaling axis is involved in the endothelial protection by EATP channel opener iptakalim

    Institute of Scientific and Technical Information of China (English)

    Rui-jun ZHAO; Hai WANG

    2011-01-01

    Aim: To elucidate the modulation of the chemerin/ChemR23 axis by iptakalim-inducecl opening of K channels and to determine the role of the chemerin/ChemR23 axis in the iptakalim-mediated endothelial protection.Methods: Cultured rat aortic endothelial cells (RAECs) were used. Chemerin secretion and ChemR23 protein expression were investi- gated using Western blot analysis. The gene expression level of ChemR23 was examined with RT-PCR. In addition, the release of nitric oxide (NO) was measured with a nitric oxide assay.Results: Homocysteine, uric acid, high glucose, or oxidized low-density lipoprotein (ox-LDL) down-regulated the chemerin secretion and ChemR23 gene/protein expression in RAECs as a function of concentration and time, which was reversed by pretreatment with iptaka- lim (1-10 μmol/L). Moreover, these effects of iptakalim were abolished in the presence of the K channel antagonist glibenclamide (1 μmol/L). Both iptakalim and recombinant chemerin restored the impaired NO production in RAECs induced by uric acid, and the effects were abolished by anti-ChemR23 antibodies.Conclusion: Iptakalim via opening K channels enhanced the endothelial chemerin/ChemR23 axis and NO production, thus improving endothelial function.

  6. Oxygen-18 Kinetic Isotope Effects of Nonheme Iron Enzymes HEPD and MPnS Support Iron(III) Superoxide as the Hydrogen Abstraction Species.

    Science.gov (United States)

    Zhu, Hui; Peck, Spencer C; Bonnot, Florence; van der Donk, Wilfred A; Klinman, Judith P

    2015-08-26

    Nonheme iron oxygenases that carry out four-electron oxidations of substrate have been proposed to employ iron(III) superoxide species to initiate this reaction [Paria, S.; Que, L.; Paine, T. K. Angew. Chem. Int. Ed. 2011, 50, 11129]. Here we report experimental evidence in support of this proposal. (18)O KIEs were measured for two recently discovered mononuclear nonheme iron oxygenases: hydroxyethylphosphonate dioxygenase (HEPD) and methylphosphonate synthase (MPnS). Competitive (18)O KIEs measured with deuterated substrates are larger than those measured with unlabeled substrates, which indicates that C-H cleavage must occur before an irreversible reductive step at molecular oxygen. A similar observation was previously used to implicate copper(II) superoxide in the H-abstraction reactions catalyzed by dopamine β-monooxygenase [Tian, G. C.; Klinman, J. P. J. Am. Chem. Soc. 1993, 115, 8891] and peptidylglycine α-hydroxylating monooxygenase [Francisco, W. A.; Blackburn, N. J.; Klinman, J. P. Biochemistry 2003, 42, 1813]. PMID:26267117

  7. Theoretical description of circular dichroism in photoelectron angular distributions of randomly oriented chiral molecules after multi-photon photoionization

    CERN Document Server

    Goetz, R E; Nikoobakht, B; Berger, R; Koch, C P

    2016-01-01

    Photoelectron circular dichroism refers to the forward/backward asymmetry in the photoelectron angular distribution with respect to the propagation axis of circularly polarized light. It has recently been demonstrated in femtosecond multi-photon photoionization experiments with randomly oriented camphor and fenchone molecules [C. Lux et al., Angew. Chem. Int. Ed. 51, 5001 (2012);C. S. Lehmann et al., J. Chem. Phys. 139, 234307 (2013)]. A theoretical framework describing this process as (2+1) resonantly enhanced multi-photon ionization is constructed, which consists of two-photon photoselection from randomly oriented molecules and successive one-photon ionisation of the photoselected molecules. It combines perturbation theory for the light-matter interaction with ab initio calculations for the two-photon absorption and a single-center expansion of the photoelectron wavefunction in terms of hydrogenic continuum functions. It is verified that the model correctly reproduces the basic symmetry behavior expected un...

  8. 支持向量机算法和软件ChemSVM介绍%Introduction to the algorithm of support vector machine and the software ChemSVM

    Institute of Scientific and Technical Information of China (English)

    陆文聪; 陈念贻; 叶晨洲; 李国正

    2002-01-01

    Vladimir N.Vapnik等提出的统计学习理论(statistical learning theory,简称SLT)和支持向量机(support vector machine,简称SVM)算法已取得令人鼓舞的研究成果.本文旨在对这一新理论和新算法的原理作一介绍,并展望这一计算机学界的新成果在化学化工领域的应用前景."ChemSVM"软件提供了通用的支持向量机算法,并将其与数据库、知识库、原子参数及其他数据挖掘方法有机地集成起来.

  9. 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

  10. Comment on: ``The hindered rotor density-of-states interpolation function'' [J. Chem. Phys. 106, 6675 (1997)] and ``The hindered rotor density- of-states'' [J. Chem. Phys. 108, 2314 (1998)

    Science.gov (United States)

    McClurg, Richard B.

    1999-10-01

    There has been some confusion regarding the various approximations for the hindered rotor partition function and its associated thermodynamic functions and density of states. This comment seeks to clarify the situation by comparing and contrasting the various functions, particularly with regard to the consistent use of reference energies. Only the tabular data of Pitzer and Gwinn [J. Chem. Phys. 10, 428 (1942)] and our analytic function [J. Chem. Phys. 106, 6675 (1997)] have consistent reference energies. The main contribution of our publication is the set of simple, asymptotically correct expressions for the thermodynamic functions. There are similar, but different approximations to the density of states given by Knyazev and co-workers [J. Phys. Chem. A 102, 3916 (1998)] and by me [J. Chem. Phys. 108, 1748 (1998)].

  11. L’animal cobaye : un corps sans intériorité ?

    OpenAIRE

    Rémy, Catherine

    2010-01-01

    L’article soumet l’idée d’une représentation occidentale « naturaliste » des animaux – à savoir des corps sans intériorité – à l’épreuve du déroulement d’une activité concrète, l’expérimentation animale. Cette dernière est apparue au XIXe siècle et s’est construite sur l’idée d’une dichotomie corps/esprit renvoyant les animaux à une pure corporéité. À partir d’une enquête de terrain dans un laboratoire de physiologie animale appliquée à l’homme, il s’agit de suivre le traitement concret du co...

  12. Intégration régionale et politique des outre-mers

    Directory of Open Access Journals (Sweden)

    Didier Benjamin

    1999-06-01

    Full Text Available Grâce à ses outre-mers, qui lui apportent 96% de sa zone économique exclusive, la France dispose du troisième domaine maritime du monde et assure une présence sur tous les océans. Cependant, les outre-mers ne jouent plus qu'un rôle mineur dans la politique des océans. Ce paradoxe s'explique en partie par les difficultés qu'ils rencontrent à s'insérer dans les échanges internationaux et à s'intégrer aux organisations régionales. Les différences de niveaux de développement socioéconomique avec les pays voisins contribuent à isoler les outre-mers dans leur environnement immédiat.

  13. La ansiedad escénica en intérpretes musicales chilenos

    Directory of Open Access Journals (Sweden)

    Mimí Marinovic

    2006-06-01

    Full Text Available La ansiedad escénica (AE es uno de los mayores problemas del ejercicio profesional de los intérpretes musicales. Encuestas realizadas en países desarrollados revelan cifras de prevalencia entre 24% -70% y citan casos severos, causantes del abandono de la carrera. Objetivos: detectar la prevalencia de la AE en músicos chilenos que desempeñan su profesión en los principales conjuntos de música de concierto y determinar algunos de los factores que, a su juicio, influyen en su aparición. Método: 249 intérpretes (122 instrumentistas, 26 directores y 101 cantantes respondieron un cuestionario autoaplicado, incluido en una investigación más amplia sobre los intérpretes de arte. Este instrumento fue complementado con 36 entrevistas abiertas (13 instrumentistas, 6 directores y 11 cantantes. Resultados: el 78% de los músicos estudiados admitió haber sufrido AE, más mujeres que varones. El 64% consideró que ella se relaciona principalmente con la tarea a ejecutar (preparación insuficiente, dificultad de la obra, mientras que el 32% lo atribuyó a factores personales (ser nervioso, temor al fracaso y sólo el 4% a factores situacionales. Hubo diferencias significativas por género, especialidad y edad. Las entrevistas permitieron profundizar acerca del alcance de estos resultados. Conclusiones: se constató una alta prevalencia de AE, la cual debiera ser abordada interdisciplinariamente por especialistas de la salud mental y la música en beneficio de la educación general, la formación especializada y el desarrollo profesional de los intérpretes musicalesPerformance anxiety (PA is one of the major problems that musicians face in their careers. Surveys carried out in developed countries show prevalence figures ranging 24% -70% and quote severe cases leading to abandonment of the profession. Objectives: detect the prevalence of PA in Chilean musicians working in the main groups of concert music and determine some of the factors that

  14. Actionneur linéaire intégré pour application domotique

    OpenAIRE

    Ben Ahmed, Hamid; Multon, Bernard; Prevond, Laurent; Lucidarme, Jean

    2000-01-01

    National audience D'une manière générale, les entraînements électriques pour la domotique requièrent une grande discrétion aussi bien sonore que visuelle (et donc une forte intégration dans leur environnement), un faible coût et enfin une fiabilité élevée tant au niveau du fonctionnement que de celui de la sécurité des personnes (normes d'isolation électrique). D'autre part, Ces entraînements ne sont appelés à fonctionner que quelques minutes par jour. De ce fait, le rendement énergétique ...

  15. Le label « bateaux d’intérêt patrimonial »

    Directory of Open Access Journals (Sweden)

    Herveline Delhumeau

    2009-05-01

    Full Text Available Le label « bateaux d’intérêt patrimonial » s’inscrit pleinement dans les missions de la Fondation du patrimoine maritime et fluvial qui a pour vocation d’inventorier, de sauvegarder, de préserver et de promouvoir le patrimoine maritime et fluvial national non protégé par l’État. (fig. n°1Figure 1Belote et Re, thonier-chalutier traditionnel, construit en 1957 à Saint-Gilles Croix-de-Vie. Ce bateau est la dernière coque en bois réalisée par le chantier Bénéteau-père. © Fondation du Patrimoine ...

  16. SI-COTS : Aide à l'intégration de COTS Products

    OpenAIRE

    Roose, Philippe

    2009-01-01

    Workshop MADSI (Méthodes avancées de développement des systèmes d'information) - 25ème congrès INFORSID Ca papier présente un système d'information permettant d'aider la sélection de COTS Product. Nous présentons une définition de ce qu'est un COTS Product, le système d'information avec les exigences requises pour une intégration efficace et enfin un outil permettant aux développeurs de vérifier la sélection et de réaliser les prototypes nécessaires.

  17. Bloddonation : Icke bloddonatorers skäl till att inte donera blod

    OpenAIRE

    Jansson, Anna; Ungermann, Ines

    2013-01-01

    Inledning: Sjukvården är beroende av frivilliga bloddonatorer. Det behövs alltid fler bloddonatorer då vi med dagens sjukvård kan utföra alltmer avancerad kirurgi samt rädda och hjälpa allt fler sjuka samt skadade, med hjälp av blod från frivilliga donatorer. Syfte: Syftet var att undersöka vilka skäl som anges till att inte donera blod, samt undersöka om viljan att ge blod skiljer sig beroende på kön, ålder och om man har yrkes- eller studieanknytning till sjukvård. Syftet var också att unde...

  18. Conception d'Antenne Spirale intégrée sur SOI à 60 GHz

    OpenAIRE

    Barakat, Moussa; Delaveaud, Christophe; Dussopt, Laurent; Ndagijimana, Fabien

    2009-01-01

    La conception d'une antenne spirale intégrée sur SOI est décrite. L'impact de la structure d'alimentation de l'antenne spirale à double brin sur le coefficient de réflexion et le rapport axial est analysé. Un bon coefficient de réflexion avec une bande passante de 35 GHz à -10 dB et une bonne polarisation circulaire couvrant une intervalle d'angle élévation de 120° indépendamment de l'angle d'azimut sont obtenus. L'efficacité de rayonnement simulée est de 80 % avec un gain simulé de 4.3 dBi....

  19. Den som inte finns : Att vara kille med ätstörningsberoende

    OpenAIRE

    Svensson, Linda; Friman, Amelie

    2016-01-01

    Ätstörningar är en sjukdom som drabbar både tjejer och killar. Det framkommer i artiklarna att det finns en felaktig bild av att killar inte drabbas av psykiska sjukdomar såsom ätstörningar. Då ätstörningar hos killar är ett dolt problem fokuserar detta arbete på att beskriva hur det är att vara kille med ätstörningsberoende. Metoden är en systematisk litteraturöversikt där tolv vetenskapliga artiklar inom området ”killar med ätstörningsberoende” kvalitetsgranskades och analyserades. Utifrån...

  20. L'intégration des accélérateurs du CERN

    CERN Document Server

    Chemli, S; CERN. Geneva. TS Department

    2008-01-01

    L?intégration du LHC a ouvert des perspectives pour une gestion plus complète des accélérateurs du CERN. La base de données LAYOUT a permis d'assurer la continuité des phases de définition optique du projet, d'intégration 3D et de contrôles de conformité des installations. Les scans et modélisations 3D en couches des installations réalisées constituent un outil déterminant pour la préparation des interventions dans le cadre des procédures de sécurité ALARA. Il est proposé de reproduire cette méthodologie pour les nouveaux projets comme pour les accélérateurs existants. La mise à jour de l'anneau SPS dans LAYOUT semble être la priorité. La base de données SURVEY contient déjà une vue d'ensemble des accélérateurs, chaque composant étant référencé dans le Système de Coordonnées du CERN, selon les définitions théoriques "sources" au 1/100 mm. Base pour l'alignement, elle stocke également les positions réelles des machines. Elle complète ainsi l'information linéaire de LAY...

  1. IntApop: a web service for predicting apoptotic protein interactions in humans.

    Science.gov (United States)

    Zhou, Nan; Zhang, Jinchun; Feng, Ling; Lu, Bangmin; Wang, Zijie; Sun, Rong; Wu, Chuanfang; Bao, Jinku

    2013-12-01

    Apoptosis, a type of cell death, is necessary for maintaining tissue homeostasis and removing malignant cells. Interrupted apoptosis process contributes to carcinogenesis, developmental defects, autoimmune diseases and neurological disorders. Due to the complexity of the process, the molecular dynamics and relative interactions of individual proteins responsible for the activation or inhibition of apoptosis should be researched systematically. In this study, we integrate known protein interactions from databases DIP, IntAct, MINT, HPRD and BioGRID by Naïve Bayes classifier. The receiver operation characteristic (ROC) curve with the area under the ROC curve (AUC) of 0.797 indicates it has a good performance in prediction. Then, we predict the global human apoptotic protein interactions network. Within it, we not only identify the already known interactions of caspases (caspase-8/-10, caspase-9, caspase-3/-6/-7) and Bcl-2 family, but also reveal that Bid can interact with casein kinases (CSK21/22/2B, KC1A, KC1E); both of B2LA1 and B2CL2 can interact with Bid, Bax and Bak; caspase-8 interacts with autophagic proteins (MLP3B, MLP3A and LRRk2). Consequently, we make an initial step to develop the web service IntApop that provides an appropriate platform for apoptosis researchers, systems biologists and translational clinician scientists to predict apoptotic protein interactions in human. In addition, the interaction network can be visualized online, making it a widely applicable systems biology tool for apoptosis and cancer researchers. PMID:24120734

  2. Interconversion of stereochemically labile enantiomers (enantiomerization).

    Science.gov (United States)

    Trapp, Oliver

    2013-01-01

    The investigation of the molecular dynamics of stereoisomers is of fundamental interest in chemistry, biochemistry, medicine, and related areas. In recent years enantioselective dynamic chromatography and enantioselective dynamic capillary electrophoresis (DCE) have been established as versatile tools to investigate the kinetics of interconversions of stereoisomers. The term dynamic chromatography and dynamic electrophoresis, following the term dynamic NMR (DNMR) (Grathwohl and Wüthrich, Biopolymers 20:2623-2633, 1981; Wüthrich, Angew Chem Int Ed 42:3340-3363, 2003; Binsch et al., Angew Chem Int Ed 10:570-572, 1971), stresses the dynamic (Herschbach, Angew Chem Int Ed 26:1221-1243, 1987) behavior of analytes to interconvert between two stereoisomeric forms during the separation process. If the interconversion process is slow compared to the separation of the enantiomers, which can be achieved by accelerating the separation process or lowering the temperature, partial separation with characteristic plateau formation or peak broadening is observed.This chapter gives an overview of recent advances in the study of stereodynamics of molecules by dynamic chromatography (Trapp et al., Chirality 13:403-414, 2001; D'Acquarica et al., J Sep Sci 29:1508-1516, 2006; Wolf, Chem Soc Rev 34:595-608, 2005; Wolf, Dynamic stereochemistry of chiral compounds - principles and applications. RSC Publishing, Cambridge, 2008) and capillary electrophoresis. Models and algorithms to evaluate interconversion profiles obtained by separation techniques are discussed with respect to the challenging demands of high separation efficiencies typical of modern separation techniques. Models used for evaluation are based on iterative computer simulation algorithms using the theoretical plate model (TPM) or stochastic model of chromatography, empirical calculation methods, derived from equations used in chemical engineering, namely Damköhler analysis, and direct access using the approximation

  3. Electronic structure of InTe, SnAs and PbSb: Valence-skip compound or not?

    Science.gov (United States)

    Hase, Izumi; Yasutomi, Kouki; Yanagisawa, Takashi; Odagiri, Kousuke; Nishio, Taichiro

    2016-08-01

    InTe, SnAs and PbSb formally have unusual valence states, In2+, Sn3+ and Pb3+. All of them have B1 crystal structure at some pressure range. They are candidates of the valence-skip compound, which may have negative effective Coulomb interaction Ueff electronic structures by ab-initio calculations, and calculated the number of s-electrons at the cation site. We found that InTe is favorable to emerge valence skip, while PbSb is not favorable for valence skip. SnAs is between these two. These findings well agree with the experimental results.

  4. 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.

  5. Incorporation of a Chemical Equilibrium Equation of State into LOCI-Chem

    Science.gov (United States)

    Cox, Carey F.

    2005-01-01

    Renewed interest in development of advanced high-speed transport, reentry vehicles and propulsion systems has led to a resurgence of research into high speed aerodynamics. As this flow regime is typically dominated by hot reacting gaseous flow, efficient models for the characteristic chemical activity are necessary for accurate and cost effective analysis and design of aerodynamic vehicles that transit this regime. The LOCI-Chem code recently developed by Ed Luke at Mississippi State University for NASA/MSFC and used by NASA/MSFC and SSC represents an important step in providing an accurate, efficient computational tool for the simulation of reacting flows through the use of finite-rate kinetics [3]. Finite rate chemistry however, requires the solution of an additional N-1 species mass conservation equations with source terms involving reaction kinetics that are not fully understood. In the equilibrium limit, where the reaction rates approach infinity, these equations become very stiff. Through the use of the assumption of local chemical equilibrium the set of governing equations is reduced back to the usual gas dynamic equations, and thus requires less computation, while still allowing for the inclusion of reacting flow phenomenology. The incorporation of a chemical equilibrium equation of state module into the LOCI-Chem code was the primary objective of the current research. The major goals of the project were: (1) the development of a chemical equilibrium composition solver, and (2) the incorporation of chemical equilibrium solver into LOCI-Chem. Due to time and resource constraints, code optimization was not considered unless it was important to the proper functioning of the code.

  6. 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.

  7. Chemical Response of CESM/CAM-Chem to MOPITT CO Ensemble-based Chemical Data Assimilation

    Science.gov (United States)

    Gaubert, B.; Arellano, A. F.; Barré, J.; Worden, H. M.; Emmons, L. K.; Tilmes, S.; Buchholz, R. R.; Wiedinmyer, C.; Vitt, F.; Anderson, J. L.; Deeter, M. N.; Edwards, D. P.

    2015-12-01

    Carbon Monoxide is a key component in tropospheric chemistry. It plays an important role by affecting the oxidative capacity through its reaction with OH and being a precursor of tropospheric ozone. One year of multispectral retrievals of CO partial columns obtained from the MOPITT instrument have been assimilated into the Community Atmosphere Model with Chemistry (CAM-Chem). The assimilation is carried out using an Ensemble Adjustment Kalman Filter algorithm within the Data Assimilation Research Testbed (DART) package. Two assimilation experiments have been performed: 1) assimilation of meteorological observations and 2) joint assimilation of meteorological observations and MOPITT CO. We first evaluate the assimilation performance by investigating skill scores and other statistics for the two experiments, and comparing to independent CO datasets such as surface (WDCGG), aircraft (MOZAIC-IAGOS), and FTS (NDACC). Our results clearly demonstrate an overall improvement for spatio-temporal magnitude and variability in representing CO abundance in CAM-Chem. We then investigate the response of CAM-Chem to changes in CO fields (via CO assimilation) focusing mainly on the oxidative capacity (i.e., OH distribution, methane lifetime) and CO chemical production and loss (i.e., regional to global budget). This is carried out by analyzing the mean 6-hourly forecast adjustments as reflected between the two experiments. We show that changes in CO directly impact OH abundance, with subsequent non-linear responses in CO chemical production (CO from methane and VOCs) and CO loss. This is clearly evident in NOx-limited regions (e.g., Southern Hemisphere, remote sites). Such analysis has direct implications on the consistencies in inverse modeling estimates of CO sources through improved representation of chemical response (including full chemistry) in atmospheric chemistry models and through multi-species constraints.

  8. 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.

  9. ChemCam passive reflectance spectroscopy of surface materials at the Curiosity landing site, Mars

    Science.gov (United States)

    Johnson, Jeffrey R.; Bell, J. F.; Bender, S.; Blaney, D.; Cloutis, E.; DeFlores, L.; Ehlmann, B.; Gasnault, O.; Gondet, B.; Kinch, K.; Lemmon, M.; Le Mouélic, S.; Maurice, S.; Rice, M.; Wiens, R. C.

    2015-03-01

    The spectrometers on the Mars Science Laboratory (MSL) ChemCam instrument were used in passive mode to record visible/near-infrared (400-840 nm) radiance from the martian surface. Using the onboard ChemCam calibration targets' housing as a reflectance standard, we developed methods to collect, calibrate, and reduce radiance observations to relative reflectance. Such measurements accurately reproduce the known reflectance spectra of other calibration targets on the rover, and represent the highest spatial resolution (0.65 mrad) and spectral sampling (visible/near-infrared reflectance spectra from a landed platform on Mars. Relative reflectance spectra of surface rocks and soils match those from orbital observations and multispectral data from the MSL Mastcam camera. Preliminary analyses of the band depths, spectral slopes, and reflectance ratios of the more than 2000 spectra taken during the first year of MSL operations demonstrate at least six spectral classes of materials distinguished by variations in ferrous and ferric components. Initial comparisons of ChemCam spectra to laboratory spectra of minerals and Mars analog materials demonstrate similarities with palagonitic soils and indications of orthopyroxene in some dark rocks. Magnesium-rich "raised ridges" tend to exhibit distinct near-infrared slopes. The ferric absorption downturn typically found for martian materials at rocks and drill tailings, consistent with their more ferrous nature. Calcium-sulfate veins exhibit the highest relative reflectances observed, but are still relatively red owing to the effects of residual dust. Such dust is overall less prominent on rocks sampled within the "blast zone" immediately surrounding the landing site. These samples were likely affected by the landing thrusters, which partially removed the ubiquitous dust coatings. Increased dust coatings on the calibration targets during the first year of the mission were documented by the ChemCam passive measurements as well

  10. 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

    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....... 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...

  11. Effects on Student Achievement in General Chemistry Following Participation in an Online Preparatory Course. ChemPrep, a Voluntary, Self-Paced, Online Introduction to Chemistry

    Science.gov (United States)

    Botch, Beatrice; Day, Roberta; Vining, William; Stewart, Barbara; Rath, Kenneth; Peterfreund, Alan; Hart, David

    2007-03-01

    ChemPrep was developed to be a stand-alone preparatory short-course to help students succeed in general chemistry. It is Web-based and delivered using the OWL system. Students reported that the ChemPrep materials (short information pages, parameterized questions with detailed feedback, tutorials, and answers to questions through the OWL message system) permitted them to work independently without the need for textbook or lecture. On average, students who completed ChemPrep had higher grades in the subsequent GenChem, Nursing, and Honors chemistry courses, with a greater percentage achieving a grade of C- or higher. Participation in ChemPrep was voluntary, and more women than men responded. Students in the Honors course enrolled in ChemPrep in higher percentages than students in GenChem and Nursing. SAT and departmental math placement exam scores were used as proxy measures of prior achievement and ability. Based on these, Honors chemistry ChemPrep users were on par with their peers but performed better in the course than non-users. In GenChem and Nursing chemistry courses, ChemPrep helped students of high prior achievement and ability perform better than their achievement scores would predict. Weaker or less motivated students did not respond to the voluntary offerings of ChemPrep in the same numbers as stronger or more motivated students, and we are seeking alternate ways to reach this population.

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

    International Nuclear Information System (INIS)

    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. - Highlights: • China's anthropogenic mercury emission was 643.1 t in 2007. • GEOS-Chem model well reproduces the background Hg concentrations. • Anthropogenic emissions contribute 35–50% of Hg concentrations in polluted regions. • The priorities for mercury control in polluted regions are identified. - Anthropogenic Hg emissions are updated and their impacts on atmospheric mercury concentrations and depositions are quantified for China

  13. 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.

  14. 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

  15. 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.

  16. Inclusion of biomass burning in WRF-Chem: impact of wildfires on weather forecasts

    Directory of Open Access Journals (Sweden)

    G. Grell

    2010-12-01

    Full Text Available A plume rise algorithm for wildfires was included in WRF-Chem, and applied to look at the impact of intense wildfires during the 2004 Alaska wildfire season on weather simulations using model resolutions of 10 km and 2 km. Biomass burning emissions were estimated using a biomass burning emissions model. In addition a 1-D time dependent cloud model was used online in WRF-Chem to estimate injection heights as well as the final emission rates. It was shown that with the inclusion of the intense wildfires of the 2004 fire season in the model simulations the interaction of the aerosols with the atmospheric radiation lead to significant modifications of vertical profiles of temperature and moisture in cloud-free areas. On the other hand, when clouds were present, the high concentrations of fine aerosol (PM2.5 and the resulting large numbers of Cloud Condensation Nuclei (CCN had a strong impact on clouds and microphysics, with decreased precipitation coverage and precipitation amounts during the first 12 h of the integration, but significantly stronger storms during the afternoon hours.

  17. Intérprete, tu serás Interpreter, you will be

    Directory of Open Access Journals (Sweden)

    Márcia Atálla Pietroluongo

    2011-12-01

    Full Text Available País bilíngue, fundamental no campo dos Estudos da Tradução por suas pesquisas em Terminologia e em Tradução jurídica, o Canadá promoveu e promove inúmeras iniciativas públicas, através de seu Bureau de Traduction, dentre outros organismos, para responder às diversas necessidades nacionais internas. O presente trabalho apresentará um acórdão da Corte Suprema da Nova-Escócia, província do Canadá, conhecido na jurisprudência canadense como o Acórdão Tran (1994, importante documento que estabeleceu pela primeira vez critérios para a fundamentação da "boa interpretação" no meio judicial. Tal decisão da Corte canadense foi incorporada ao Guia para Intérpretes Judiciários, do Ministério da Justiça do Quebec - Direção Geral dos Serviços de Justiça e dos Registros (janeiro de 2001, com edição revista em 2008, traduzido e adaptado por Pierrette Richard, Intérprete Judiciária no Palácio de Justiça de Montreal, do Freelance Court Interpreter's (1995, produzido pelo Serviço de Interpretação Judiciária do Ministério do Procurador Geral de Ontario.A bilingual country, essential in the Translation Studies field for its research on Terminology and Legal Translation, Canada has promoted in the past, and still does, multiple public initiatives, through its Bureau de Traduction, among other bodies, in order to respond to its various national internal needs. This work will present an appellate decision to the Supreme Court of Nova Scotia, a Canadian province, referred in case law as the Tran Decision (1994, an important document which for the first time has set forth the criteria for the grounds of "good interpretation" in the judicial milieu. Such decision from the Canada Court was included in the Guide for Court Interpreters, issued by the Quebec Ministry of Justice - General Direction of Justice and Registration Services (January 2001, revised in 2008, translated and adapted by Pierrette Richard, Court Interpreter in

  18. Los intérpretes generales de Yucatán: hombres entre dos mundos

    Directory of Open Access Journals (Sweden)

    Mark Lentz

    2009-01-01

    Full Text Available Este artículo se centra en un tipo importante de intermediarios en el Yucatán colonial, los intérpretes generales del Juzgado Privado de Indios de Yucatán. Desde la época de Gaspar Antonio Chi en 1580 hasta la desaparición de esta corte en la década de 1820, estos hombres mediaron directamente en disputas de propiedades, quejas contra las autoridades, y tradujeron decretos inicialmente publicados en español para la mayoría maya hablante de la provincia. Sus actividades demuestran que Yucatán poseyó un alto número de individuos que dominaron tanto el maya como el español hasta finales del periodo colonial. Además, la cantidad de individuos calificados sirviendo extra oficial mente como intérpretes durante finales del siglo dieciocho, y el sorprendente número de no-mayas que necesitaron sus servicios, muestran también que el periodo colonial fue una época en la que el maya se extendió como lenguaje predominante en Yucatán, en lugar de una época de declive para ese idioma.This paper focuses one type of important intermediaries of colonial Yucatan, the general interpreters of Yucatan's Juzgado Privado de Indios. From the time of Gaspar Antonio Chi in 1580 until the demise of this court in the 1820s, these men mediated directly in land disputes, complaints against priests and other officials, and translated decrees initially published in Spanish for the province's Maya-speaking majority. The activities of the interpreters demonstrate that Yucatan had a high number of individuals literate and fluent in both Maya and Spanish until the close of the colonial period. Furthermore, the quantity of qualified individuals serving unofficially as interpreters during the late eighteenth century and the surprising number of non-Mayas in need of their services also shows that the colonial period was a time in which Maya spread as the predominant language of Yucatan rather than a time of decline for the region's native language.

  19. PubChem3D: Shape compatibility filtering using molecular shape quadrupoles

    Directory of Open Access Journals (Sweden)

    Kim Sunghwan

    2011-07-01

    Full Text Available Abstract Background PubChem provides a 3-D neighboring relationship, which involves finding the maximal shape overlap between two static compound 3-D conformations, a computationally intensive step. It is highly desirable to avoid this overlap computation, especially if it can be determined with certainty that a conformer pair cannot meet the criteria to be a 3-D neighbor. As such, PubChem employs a series of pre-filters, based on the concept of volume, to remove approximately 65% of all conformer neighbor pairs prior to shape overlap optimization. Given that molecular volume, a somewhat vague concept, is rather effective, it leads one to wonder: can the existing PubChem 3-D neighboring relationship, which consists of billions of shape similar conformer pairs from tens of millions of unique small molecules, be used to identify additional shape descriptor relationships? Or, put more specifically, can one place an upper bound on shape similarity using other "fuzzy" shape-like concepts like length, width, and height? Results Using a basis set of 4.18 billion 3-D neighbor pairs identified from single conformer per compound neighboring of 17.1 million molecules, shape descriptors were computed for all conformers. These steric shape descriptors included several forms of molecular volume and shape quadrupoles, which essentially embody the length, width, and height of a conformer. For a given 3-D neighbor conformer pair, the volume and each quadrupole component (Qx, Qy, and Qz were binned and their frequency of occurrence was examined. Per molecular volume type, this effectively produced three different maps, one per quadrupole component (Qx, Qy, and Qz, of allowed values for the similarity metric, shape Tanimoto (ST ≥ 0.8. The efficiency of these relationships (in terms of true positive, true negative, false positive and false negative as a function of ST threshold was determined in a test run of 13.2 billion conformer pairs not previously considered

  20. INT-iPS电力监控系统在鑫源公司的应用

    Institute of Scientific and Technical Information of China (English)

    袁磊

    2014-01-01

    This paper design and realize an electric power monitoring system based on INT-iPS, which used in the distribution system of Xinyuan Company.The system meet the monitor-ing requirements,it can feedback information in time and improve the level of management.The electric power monitoring system based on INT-iPS can be used easily,wisely,expedi-ently,and cost less money.%本文针对江苏鑫源公司配电系统,利用INT-iPS电力监控软件和监控仪表,设计并实现了分散式数据采集,集中管控的综合监控系统。系统满足了设备的监测要求,及时反馈监测信息,提高了供电管理水平。INT-iPS变电站综合自动化系统具有性能可靠、功能齐全、操作直观、维护方便、性能价格比高等特点。

  1. Upgrading from the Dicon Wiring Management system to IntEC at the Gentilly 2 station

    International Nuclear Information System (INIS)

    The General Electric DICON Wiring Management system supplied to HQ during the construction of G2 is currently being replaced by the stand-alone version of the IntEC software developed by AECL. The reasons for replacing DICON and choosing lntEC are discussed. The different aspects of the two year DICON data conversion project are presented with the problems encountered and the means that were taken to resolve the problems. lntEC has shown our DICON data to be considerably more deficient than we had thought. This has increased the cost and the duration of the conversion process. However, correcting the errors during the conversion process provides us with much more accurate data. This should be viewed as an investment in configuration management. Many potential causes of future errors and potentially critical path delays have been removed. We have chosen to document the detailed procedures for the use of lntEC in our plant using a Windows Help File compiler. This also has been found to be extremely useful as a training tool as well as providing on-line help. The DICON data conversion into lntEC will not be completed until 1996. lntEC is not perfect. However, from what we have up to now, we are satisfied with the conviviality and efficiency of lntEC and with AECL's diligence in constantly aspiring in making it a better product. (author)

  2. Sujet de droit et sujet d’intérêt : Montesquieu lu par Foucault

    Directory of Open Access Journals (Sweden)

    Céline Spector

    2007-04-01

    Full Text Available Dans les cours au Collège de France réunis dans Naissance de la biopolitique, Foucault soutient qu’une science économico-juridique est rigoureusement impossible. Or cette thèse radicale mérite discussion, à partir d’un auteur trop souvent ignoré des historiens de la genèse de l’économie politique. Montesquieu, à sa façon, contribue à la constitution de ce savoir économico-juridique, susceptible de penser ensemble sujet d’intérêt et sujet de droit. L’esprit de cette étude ne sera pas de critiquer Foucault en montrant que Montesquieu ne « rentre » pas dans l’opposition de ses paradigmes, mais plutôt de tenter de mesurer l’originalité d’une pensée qui conçoit des échanges entre propriété et liberté qui ont pour effet d’unifier rationalité économique et rationalité juridique.

  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. Calibration of the MSL/ChemCam/LIBS Remote Sensing Composition Instrument

    Science.gov (United States)

    Wiens, R. C.; Maurice S.; Bender, S.; Barraclough, B. L.; Cousin, A.; Forni, O.; Ollila, A.; Newsom, H.; Vaniman, D.; Clegg, S.; Lasue, J. A.; Blaney, D.; DeFlores, L.; Morris, R. V.

    2011-01-01

    The ChemCam instrument suite on board the 2011 Mars Science Laboratory (MSL) Rover, Curiosity, will provide remote-sensing composition information for rock and soil samples within seven meters of the rover using a laser-induced breakdown spectroscopy (LIBS) system, and will provide context imaging with a resolution of 0.10 mradians using the remote micro-imager (RMI) camera. The high resolution is needed to image the small analysis footprint of the LIBS system, at 0.2-0.6 mm diameter. This fine scale analytical capability will enable remote probing of stratigraphic layers or other small features the size of "blueberries" or smaller. ChemCam is intended for rapid survey analyses within 7 m of the rover, with each measurement taking less than 6 minutes. Repeated laser pulses remove dust coatings and provide depth profiles through weathering layers, allowing detailed investigation of rock varnish features as well as analysis of the underlying pristine rock composition. The LIBS technique uses brief laser pulses greater than 10 MW/square mm to ablate and electrically excite material from the sample of interest. The plasma emits photons with wavelengths characteristic of the elements present in the material, permitting detection and quantification of nearly all elements, including the light elements H, Li, Be, B, C, N, O. ChemCam LIBS projects 14 mJ of 1067 nm photons on target and covers a spectral range of 240-850 nm with resolutions between 0.15 and 0.60 nm FWHM. The Nd:KGW laser is passively cooled and is tuned to provide maximum power output from -10 to 0 C, though it can operate at 20% degraded energy output at room temperature. Preliminary calibrations were carried out on the flight model (FM) in 2008. However, the detectors were replaced in 2009, and final calibrations occurred in April-June, 2010. This presentation describes the LIBS calibration and characterization procedures and results, and details plans for final analyses during rover system thermal testing

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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. PMID:24768744

  10. 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.

  11. Design and Analysis of a Preconcentrator for the ChemLab

    Energy Technology Data Exchange (ETDEWEB)

    WONG,CHUNGNIN C.; FLEMMING,JEB H.; MANGINELL,RONALD P.; KOTTENSTETTE,RICHARD; FRYE-MASON,GREGORY CHARLES

    2000-07-17

    Preconcentration is a critical analytical procedure when designing a microsystem for trace chemical detection, because it can purify a sample mixture and boost the small analyte concentration to a much higher level allowing a better analysis. This paper describes the development of a micro-fabricated planar preconcentrator for the {mu}ChemLab{trademark} at Sandia. To guide the design, an analytical model to predict the analyte transport, adsorption and resorption process in the preconcentrator has been developed. Experiments have also been conducted to analyze the adsorption and resorption process and to validate the model. This combined effort of modeling, simulation, and testing has led us to build a reliable, efficient preconcentrator with good performance.

  12. 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

  13. 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.

  14. Comment on ``The application of the thermodynamic perturbation theory to study the hydrophobic hydration'' [J. Chem. Phys. 139, 024101 (2013)

    Science.gov (United States)

    Graziano, Giuseppe

    2013-09-01

    It is shown that the behaviour of the hydration thermodynamic functions obtained in the 3D Mercedes-Benz model of water by Mohoric et al. [J. Chem. Phys. 139, 024101 (2013)] is not qualitatively correct with respect to experimental data for a solute whose diameter is 1.5-fold larger than that of a water molecule. It is also pointed out that the failure is due to the fact that the used 3D Mercedes-Benz model of water [A. Bizjak, T. Urbic, V. Vlachy, and K. A. Dill, J. Chem. Phys. 131, 194504 (2009)] does not reproduce in a quantitatively correct manner the peculiar temperature dependence of water density.

  15. Photoelectron Spectroscopy Study of [Ta2B6]-: a Hexagonal Bipyramdial Cluster

    Science.gov (United States)

    Jian, Tian; Li, Weili; Romanescu, Constantin; Wang, Lai-Sheng

    2014-06-01

    It has been a long-sought goal in cluster science to discover stable atomic clusters as building blocks for cluster-assembled nanomaterials, as exemplified by the fullerenes and their subsequent bulk syntheses.[1,2] Clusters have also been considered as models to understand bulk properties, providing a bridge between molecular and solid-state chemistry.[3] Herein we report a joint photoelectron spectroscopy and theoretical study on the [Ta2B6]- and [Ta2B6] clusters.[4] The photoelectron spectrum of [Ta2B6]- displays a simple spectral pattern and a large HOMO-LUMO gap, suggesting its high symmetry. Theoretical calculations show that both the neutral and anion are D6h pyramidal. The chemical bonding analyses for [Ta2B6] revealed the nature of the B6 and Ta interactions and uncovered strong covalent bonding between B6 and Ta. The D6h-[TaB6Ta] gaseous cluster is reminiscent of the structural pattern in the ReB6X6Re core in the [(Cp*Re)2B6H4Cl2] and the TiB6Ti motif in the newly synthesized Ti7Rh4Ir2B8 solid-state compound.[5,6] The current work provides an intrinsic link between a gaseous cluster and motifs for solid materials. Continued investigations of the transition-metal boron clusters may lead to the discovery of new structural motifs involving pure boron clusters for the design of novel boride materials. Reference [1] H.W. Kroto, J. R. Heath, S. C. OBrien, R. F. Curl, R. E. Smalley, Nature 1985, 318, 162 - 163. [2] W. Krtschmer, L. D. Lamb, K. Fostiropoulos, D. R. Huffman, Nature 1990, 347, 354 - 358. [3] T. P. Fehlner, J.-F. Halet, J.-Y. Saillard, Molecular Clusters: A Bridge to Solid-State Chemitry, Cambridge University Press, UK, 2007. [4] W. L. Li, L. Xie, T. Jian, C. Romanescu, X. Huang, L.-S. Wang, Angew. Chem. Int. Ed. 2014, 126, 1312 - 1316. [5] B. Le Guennic, H. Jiao, S. Kahlal, J.-Y. Saillard, J.-F. Halet, S. Ghosh, M. Shang, A. M. Beatty, A. L. Rheingold, T. P. Fehlner, J. Am. Chem. Soc. 2004, 126, 3203 - 3217. [6] B. P. T. Fokwa, M. Hermus, Angew

  16. Mise au point de la protection intégrée du colza : exemple du phoma (Leptosphaeria maculans

    Directory of Open Access Journals (Sweden)

    Aubertot Jean-Noël

    2003-05-01

    Full Text Available En France, le phoma est considéré comme la maladie la plus préoccupante du colza. Il n’existe aucune méthode de lutte à la fois efficace, rentable et respectueuse de l’environnement. Il apparaît donc nécessaire de développer la lutte intégrée de la culture contre cette maladie. Cette communication présente les résultats d’un programme de recherche visant à analyser et à modéliser les effets des systèmes de culture sur le développement de la maladie. Des pistes concrètes pour la mise en oeuvre de la lutte intégrée contre le phoma sont proposées.

  17. Exon sequence requirements for excision in vivo of the bacterial group II intron RmInt1

    Directory of Open Access Journals (Sweden)

    Toro Nicolás

    2011-05-01

    Full Text Available Abstract Background Group II intron splicing proceeds through two sequential transesterification reactions in which the 5' and 3'-exons are joined together and the lariat intron is released. The intron-encoded protein (IEP assists the splicing of the intron in vivo and remains bound to the excised intron lariat RNA in a ribonucleoprotein particle (RNP that promotes intron mobility. Exon recognition occurs through base-pairing interactions between two guide sequences on the ribozyme domain dI known as EBS1 and EBS2 and two stretches of sequence known as IBS1 and IBS2 on the 5' exon, whereas the 3' exon is recognized through interaction with the sequence immediately upstream from EBS1 [(δ-δ' interaction (subgroup IIA] or with a nucleotide [(EBS3-IBS3 interaction (subgroup IIB and IIC] located in the coordination-loop of dI. The δ nucleotide is involved in base pairing with another intron residue (δ' in subgroup IIB introns and this interaction facilitates base pairing between the 5' exon and the intron. Results In this study, we investigated nucleotide requirements in the distal 5'- and 3' exon regions, EBS-IBS interactions and δ-δ' pairing for excision of the group IIB intron RmInt1 in vivo. We found that the EBS1-IBS1 interaction was required and sufficient for RmInt1 excision. In addition, we provide evidence for the occurrence of canonical δ-δ' pairing and its importance for the intron excision in vivo. Conclusions The excision in vivo of the RmInt1 intron is a favored process, with very few constraints for sequence recognition in both the 5' and 3'-exons. Our results contribute to understand how group II introns spread in nature, and might facilitate the use of RmInt1 in gene targeting.

  18. O intérprete-tradutor nos tribunais franceses : tradução literal ou direito comparado?

    OpenAIRE

    Tulekian, Isabelle

    2014-01-01

    O artigo foca-se na figura do perito intérprete-tradutor nos tribunais franceses e no papel determinante do juiz na relação entre a língua e o direito, numa altura em que a linguística forense evidencia cada vez mais as implicações múltiplas e complexas existentes entre a tradução jurídica e o direito comparado.

  19. Gas-phase chemistry of actinides ions: new insights into the reaction of UO+ and UO+2 with H2O

    International Nuclear Information System (INIS)

    Complete text of publication follows: Reaction pathways for the interaction of uranium monoxide cations with water were studied by using different approaches of Density Functional Theory. Firstly, relativistic small-core pseudopotentials were used together with B3LYP hybrid functional. In addition, frozen-core PW91-PW91 calculations were performed within the ZORA approximation. A close description of the reaction mechanisms leading to different dissociation channels is presented, including all the involved minima and transition states [1]. Different possible spin states were considered as well as the effect of spin-orbit interactions (SO-ZORA) on the transition state barrier heights. The obtained results are compared with recent experimental data [2] as well as with previous theoretical studies of the reaction of bare uranium cations with water [3], in order to analyse the influence of the oxo-ligand in reactivity. References: [1] Michelini, M.C.; Russo, N.; Sicilia, E.J. Am. Chem. Soc., to be published; [2] (a) Jackson, G. P.; King, F. L.; Goeringer, D. E.; Duckworth, D. C. J. Phys. Chem. A 2002, 106, 7788; (b) Cornehl, H.H.; Wesendrup, R.; Diefenbach, M.; Schwarz, H. Chem. Eur. J. 1997, 3, 1083; (c) Gibson, J. K.; Haire, R. G.; Santos, M.; Marcalo, J.; Pires de Matos, A. J. Phys. Chem. A 2005, 109, 2768; [3] Michelini, M.C.; Russo, N.; Sicilia, E. Angew. Chem. Int. Ed., 2006, 45, 1095

  20. Gas-phase chemistry of actinides ions: new insights into the reaction of UO{sup +} and UO{sup +2} with H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Michelini, M.D.C.; Russo, N.; Sicilia, E. [Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d Eccellenza MURST, Universita della Calabria, I-87030 Arcavacata di Rende, (Italy)

    2007-07-01

    Complete text of publication follows: Reaction pathways for the interaction of uranium monoxide cations with water were studied by using different approaches of Density Functional Theory. Firstly, relativistic small-core pseudopotentials were used together with B3LYP hybrid functional. In addition, frozen-core PW91-PW91 calculations were performed within the ZORA approximation. A close description of the reaction mechanisms leading to different dissociation channels is presented, including all the involved minima and transition states [1]. Different possible spin states were considered as well as the effect of spin-orbit interactions (SO-ZORA) on the transition state barrier heights. The obtained results are compared with recent experimental data [2] as well as with previous theoretical studies of the reaction of bare uranium cations with water [3], in order to analyse the influence of the oxo-ligand in reactivity. References: [1] Michelini, M.C.; Russo, N.; Sicilia, E.J. Am. Chem. Soc., to be published; [2] (a) Jackson, G. P.; King, F. L.; Goeringer, D. E.; Duckworth, D. C. J. Phys. Chem. A 2002, 106, 7788; (b) Cornehl, H.H.; Wesendrup, R.; Diefenbach, M.; Schwarz, H. Chem. Eur. J. 1997, 3, 1083; (c) Gibson, J. K.; Haire, R. G.; Santos, M.; Marcalo, J.; Pires de Matos, A. J. Phys. Chem. A 2005, 109, 2768; [3] Michelini, M.C.; Russo, N.; Sicilia, E. Angew. Chem. Int. Ed., 2006, 45, 1095.

  1. FXR agonist INT-747 upregulates DDAH expression and enhances insulin sensitivity in high-salt fed Dahl rats.

    Directory of Open Access Journals (Sweden)

    Yohannes T Ghebremariam

    Full Text Available AIMS: Genetic and pharmacological studies have shown that impairment of the nitric oxide (NO synthase (NOS pathway is associated with hypertension and insulin-resistance (IR. In addition, inhibition of NOS by the endogenous inhibitor, asymmetric dimethylarginine (ADMA, may also result in hypertension and IR. On the other hand, overexpression of dimethylarginine dimethylaminohydrolase (DDAH, an enzyme that metabolizes ADMA, in mice is associated with lower ADMA, increased NO and enhanced insulin sensitivity. Since DDAH carries a farnesoid X receptor (FXR-responsive element, we aimed to upregulate its expression by an FXR-agonist, INT-747, and evaluate its effect on blood pressure and insulin sensitivity. METHODS AND RESULTS: In this study, we evaluated the in vivo effect of INT-747 on tissue DDAH expression and insulin sensitivity in the Dahl rat model of salt-sensitive hypertension and IR (Dahl-SS. Our data indicates that high salt (HS diet significantly increased systemic blood pressure. In addition, HS diet downregulated tissue DDAH expression while INT-747 protected the loss in DDAH expression and enhanced insulin sensitivity compared to vehicle controls. CONCLUSION: Our study may provide the basis for a new therapeutic approach for IR by modulating DDAH expression and/or activity using small molecules.

  2. Effects of adding different surfactants on antibiotic resistance genes and intI1 during chicken manure composting.

    Science.gov (United States)

    Zhang, Yajun; Li, Haichao; Gu, Jie; Qian, Xun; Yin, Yanan; Li, Yang; Zhang, Ranran; Wang, Xiaojuan

    2016-11-01

    Aerobic composting is usually employed to treat livestock manure. In this study, a bio-surfactant (rhamnolipid, RL) and chemical surfactant (Tween 80, Tw) were added to chicken manure during composting and their effects were determined on the variations in ARGs and intI1. After composting, the reductions in the RAs of ARGs and intI1 with the addition of Tw (1-4.7logs) were generally greater than that with the addition of RL (0.8-3.7logs) and the control (CK) (0.3-2.6logs), and the enrichment of ARGs was higher with CK (0.9-1.8logs). The ARG profiles were affected significantly by temperature and the water-soluble carbon contents. RL and Tw effectively reduced the concentrations of bio-available Cu and Zn, thereby hindering the co-selection of ARGs by heavy metals. The effects of RL and Tw on ARGs and intI1 indicate that the addition of Tw was slightly more effective than RL after composting. PMID:27526207

  3. Rotational Analysis of FTIR Spectra from Cigarette Smoke: An Application of Chem Spec II Software in the Undergraduate Laboratory

    Science.gov (United States)

    Ford, Alan R.; Burns, William A.; Reeve, Scott W.

    2004-01-01

    A version of the classic gas phase infrared experiment was developed for students at Arkansas State University based on the shortcomings of the rotationally resolved infrared experiment. Chem Spec II is a noncommercial Windows-based software package developed to aid in the potentially complicated problem of assigning quantum numbers to observed…

  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. Chemistry Outreach Project to High Schools Using a Mobile Chemistry Laboratory, ChemKits, and Teacher Workshops

    Science.gov (United States)

    Long, Gary L.; Bailey, Carol A.; Bunn, Barbara B.; Slebodnick, Carla; Johnson, Michael R.; Derozier, Shad

    2012-01-01

    The Chemistry Outreach Program (ChOP) of Virginia Tech was a university-based outreach program that addressed the needs of high school chemistry classes in underfunded rural and inner-city school districts. The primary features of ChOP were a mobile chemistry laboratory (MCL), a shipping-based outreach program (ChemKits), and teacher workshops.…

  6. 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.

  7. 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…

  8. Prediction of particle formation and number concentration over the United States with WRF-Chem + APM model

    Science.gov (United States)

    Luo, G.; Yu, F.

    2010-12-01

    Aerosol nucleation events have been widely observed at various locations around the world and well recognized to dominate the particle number abundance and cloud condensation nuclei concentrations in many parts of the troposphere. An advanced particle microphysics model (APM), which has been previously incorporated into a global chemistry transport model (GEOS-Chem) and validated against a large set of aerosol measurements (Yu and Luo, 2009; Yu et al., 2010), has been successfully integrated into the Weather Research and Forecast model coupled with Chemistry (WRF-Chem). The size-resolved (sectional) APM model, which distinguishes secondary and primary particles and keeps track of the amount of secondary species coated on each type of primary particles (black carbon, primary organic carbon, dust, and sea salt), is designed to capture key particle properties important for their health and climatic effects while keep the computing cost at a reasonable level. WRF-Chem has 53 tracers for CBM-Z mechanism, and it took 2.2 hours for one day simulations covering a region of 3780×2916 km2 with 27 km horizontal resolutions and 34 layers on an 8-CPU Linux workstation (2.2 Ghz Dual Quad-Core AMD Opteron Processor 2354). The coupled WRF-Chem-APM model has 138 tracers (85 additional tracers associated with APM), and it took 5.02 hours on the same machine for same day simulation with full size-resolved microphysics (nucleation, condensation, coagulation, deposition, and scavenging) and CBM-Z chemistry. The WRF-Chem + APM has been employed to study the formation and growth of particles over the United States, using relevant outputs from GEOS-Chem + APM as initial conditions and boundary conditions. We show that ion-mediated nucleation of sulfuric acid and water can lead to significant new particle formation over the United States and nucleation rates have strongly spatial and temporal variations. The simulated spatial (both horizontal and vertical) distribution of particle

  9. 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.

  10. 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.

  11. The ChemCam Instrument Suite on the Mars Science Laboratory (MSL) Rover: Body Unit and Combined System Tests

    International Nuclear Information System (INIS)

    The ChemCam instrument suite on the Mars Science Laboratory (MSL) rover Curiosity provides remote compositional information using the first laser-induced breakdown spectrometer (LIBS) on a planetary mission, and provides sample texture and morphology data using a remote micro-imager (RMI). Overall, ChemCam supports MSL with five capabilities: remote classification of rock and soil characteristics; quantitative elemental compositions including light elements like hydrogen and some elements to which LIBS is uniquely sensitive (e.g., Li, Be, Rb, Sr, Ba); remote removal of surface dust and depth profiling through surface coatings; context imaging; and passive spectroscopy over the 240-905 nm range. ChemCam is built in two sections: The mast unit, consisting of a laser, telescope, RMI, and associated electronics, resides on the rover's mast, and is described in a companion paper. ChemCam's body unit, which is mounted in the body of the rover, comprises an optical de-multiplexer, three spectrometers, detectors, their coolers, and associated electronics and data handling logic. Additional instrument components include a 6 m optical fiber which transfers the LIBS light from the telescope to the body unit, and a set of onboard calibration targets. ChemCam was integrated and tested at Los Alamos National Laboratory where it also underwent LIBS calibration with 69 geological standards prior to integration with the rover. Post-integration testing used coordinated mast and instrument commands, including LIBS line scans on rock targets during system-level thermal-vacuum tests. In this paper we describe the body unit, optical fiber, and calibration targets, and the assembly, testing, and verification of the instrument prior to launch. (authors)

  12. Development by Genetic Immunization of Monovalent Antibodies (Nanobodies) Behaving as Antagonists of the Human ChemR23 Receptor.

    Science.gov (United States)

    Peyrassol, Xavier; Laeremans, Toon; Gouwy, Mieke; Lahura, Vannessa; Debulpaep, Maja; Van Damme, Jo; Steyaert, Jan; Parmentier, Marc; Langer, Ingrid

    2016-03-15

    The generation of Abs that recognize the native conformation of G protein-coupled receptors can be a challenging task because, like most multimembrane-spanning proteins, they are extremely difficult to purify as native protein. By combining genetic immunization, phage display, and biopanning, we identified two functional monovalent Abs (nanobodies) targeting ChemR23. The two nanobodies (CA4910 and CA5183) were highly specific for the human receptor and bind ChemR23 with moderate affinity. Binding studies also showed that they share a common binding site that overlaps with that of chemerin, the natural ligand of ChemR23. Consistent with these results, we found that the nanobodies were able to antagonize chemerin-induced intracellular calcium increase. The inhibition was partial when chemerin was used as agonist and complete when the chemerin(149-157) nonapeptide was used as agonist. Engineering of a bivalent CA4910 nanobody resulted in a relatively modest increase in affinity but a marked enhancement of efficacy as an antagonist of chemerin induced intracellular calcium mobilization and a much higher potency against the chemerin(149-157) nonapeptide-induced response. We also demonstrated that the fluorescently labeled nanobodies detect ChemR23 on the surface of human primary cell populations as efficiently as a reference mouse mAb and that the bivalent CA4910 nanobody behaves as an efficient antagonist of chemerin-induced chemotaxis of human primary cells. Thus, these nanobodies constitute new tools to study the role of the chemerin/ChemR23 system in physiological and pathological conditions. PMID:26864035

  13. 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}.

  14. Plant Chemistry Response to On-Line NobleChemTM

    International Nuclear Information System (INIS)

    Noble metal chemical addition is widely and successfully used in boiling water reactors (BWRs) as a mitigation method for intergranular stress corrosion cracking (IGSCC). This technology is used to reduce the electrochemical corrosion potential (ECP) of reactor internals and associated piping while maintaining low hydrogen injection rates. Over the past six years, BWRs have started to transition away from applying noble metals during refueling outages to the application of noble metals while the reactor is operating at full power using the On-Line NobleChemTM (OLNC) process. The ability to apply noble metals on-line allows for greater reapplication flexibility and eliminates the impact of an application on the duration of refueling outages. As more plants have begun to perform OLNC applications, the industry has started to accumulate a significant amount of reactor water chemistry and operating experience for periods both during and after injections. The intent of this paper is to summarize changes in chemistry parameters typically observed during and after an OLNC application, such as increases in reactor water conductivity and activated corrosion by product levels. These parameters can therefore be used during an OLNC injection as secondary indicators of application progress. This paper will also discuss methods of monitor an application, including direct ECP measurements and the use of secondary indicators. (authors)

  15. 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.

  16. Modeling Transport in Gas Chromatography Columns for the Micro-ChemLab

    Energy Technology Data Exchange (ETDEWEB)

    ADKINS,DOUGLAS R.; FRYE-MASON,GREGORY CHARLES; HUDSON,MARY L.; KOTTENSTETTE,RICHARD; MATZKE,CAROLYN M.; SALINGER,ANDREW G.; SHADID,JOHN N.; WONG, CHUNGNIN CHANN

    1999-09-01

    The gas chromatography (GC) column is a critical component in the microsystem for chemical detection ({mu}ChemLab{trademark}) being developed at Sandia. The goal is to etch a meter-long GC column onto a 1-cm{sup 2} silicon chip while maintaining good chromatographic performance. Our design strategy is to use a modeling and simulation approach. We have developed an analytical tool that models the transport and surface interaction process to achieve an optimized design of the GC column. This analytical tool has a flow module and a separation module. The flow module considers both the compressibility and slip flow effects that may significantly influence the gas transport in a long and narrow column. The separation module models analyte transport and physico-chemical interaction with the coated surface in the GC column. It predicts the column efficiency and performance. Results of our analysis will be presented in this paper. In addition to the analytical tool, we have also developed a time-dependent adsorption/desorption model and incorporated this model into a computational fluid dynamics (CFD) code to simulate analyte transport and separation process in GC columns. CFD simulations can capture the complex three-dimensional flow and transport dynamics, whereas the analytical tool cannot. Different column geometries have been studied, and results will be presented in this paper. Overall we have demonstrated that the modeling and simulation approach can guide the design of the GC column and will reduce the number of iterations in the device development.

  17. 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.

  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. Modeling Transport in Gas Chromatography Columns for the Micro-ChemLab

    International Nuclear Information System (INIS)

    The gas chromatography (GC) column is a critical component in the microsystem for chemical detection ((mu)ChemLab(trademark)) being developed at Sandia. The goal is to etch a meter-long GC column onto a 1-cm(sup 2) silicon chip while maintaining good chromatographic performance. Our design strategy is to use a modeling and simulation approach. We have developed an analytical tool that models the transport and surface interaction process to achieve an optimized design of the GC column. This analytical tool has a flow module and a separation module. The flow module considers both the compressibility and slip flow effects that may significantly influence the gas transport in a long and narrow column. The separation module models analyte transport and physico-chemical interaction with the coated surface in the GC column. It predicts the column efficiency and performance. Results of our analysis will be presented in this paper. In addition to the analytical tool, we have also developed a time-dependent adsorption/desorption model and incorporated this model into a computational fluid dynamics (CFD) code to simulate analyte transport and separation process in GC columns. CFD simulations can capture the complex three-dimensional flow and transport dynamics, whereas the analytical tool cannot. Different column geometries have been studied, and results will be presented in this paper. Overall we have demonstrated that the modeling and simulation approach can guide the design of the GC column and will reduce the number of iterations in the device development

  20. Effects on Student Achievement in General Chemistry following Participation in an Online Preparatory Course: ChemPrep, a Voluntary, Self-Paced, Online Introduction to Chemistry

    Science.gov (United States)

    Botch, Beatrice; Day, Roberta; Vining, William; Stewart, Barbara; Rath, Kenneth; Peterfreund, Alan; Hart, David

    2007-01-01

    ChemPrep was developed to be a stand-alone preparatory short-course to help students succeed in general chemistry. It is Web-based and delivered using the OWL system. Students reported that the ChemPrep materials (short information pages, parameterized questions with detailed feedback, tutorials, and answers to questions through the OWL message…

  1. Impacto psicológico. El estrés : causas, consecuencias y soluciones : intérprete de conferencias frente a intérprete en los servicios públicos

    OpenAIRE

    Márquez Olalla, Juan Francisco

    2016-01-01

    En pleno desarrollo del siglo XXI, el estrés laboral supone uno de las mayores preocupaciones para la sociedad. En la interpretación sucede lo mismo. Los intérpretes se ven afectados durante su labor de intercambio lingüístico debido a estresores que les llevan a ejercer bajo presión. Ello les lleva a buscar soluciones para que el resultado final de su trabajo sea óptimo y no les cause un desgaste en la salud. El objetivo principal de este proyecto de investigación es estudiar y analizar ...

  2. 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.

  3. 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.

  4. Proton-stabilized three-dimensional anionic framework in H[Zn6O2(BO3)3].

    Science.gov (United States)

    Massa, Werner; Yakubovich, Olga V; Dimitrova, Olga V

    2006-12-01

    A three-dimensional anionic framework built up from [ZnO4] tetrahedra and planar [BO3] groups, stabilized by H atoms, has been found for hydrogen zinc oxide borate, H[Zn6O2(BO3)3]. Boron and one of the borate O atoms are on 18e (2) positions. Triple units of [ZnO4] tetrahedra sharing a common oxygen vertex on a 12c (3) site and strong asymmetrical linear hydrogen bonds with the H atom [on a 12c (3) position] disordered over a twofold axis are specific structural features of this zincoborate. There is evidence that the reported Zn4O(BO3)2 [Harrison, Gier & Stuky (1993). Angew. Chem. Int. Ed. Engl. 32, 724-726] corresponds to this structure. PMID:17148884

  5. t2 g-orbital model on a honeycomb lattice: Application to the antiferromagnet SrRu 2O 6

    Science.gov (United States)

    Wang, Da; Wang, Wan-Sheng; Wang, Qiang-Hua

    2015-08-01

    Motivated by the recent discovery of high-temperature antiferromagnet SrRu2O6 [Hiley et al., Angew. Chem. Int. Ed. 53, 4423 (2014);, 10.1002/anie.201310110 Tian et al., arXiv:1504.03642] and its potential to be the parent of a new superconductor upon doping, we construct a minimal t2 g-orbital model on a honeycomb lattice to simulate its low-energy band structure. Local Coulomb interaction is taken into account through both random phase approximation and mean-field theory. Experimentally observed antiferromagnetic order is obtained in both approximations. In addition, our theory predicts that the magnetic moments on three t2 g-orbitals are noncollinear as a result of the strong spin-orbit coupling of Ru atoms.

  6. Evaluation of Meso-NH and WRF/CHEM simulated gas and aerosol chemistry over Europe based on hourly observations

    Science.gov (United States)

    Berger, A.; Barbet, C.; Leriche, M.; Deguillaume, L.; Mari, C.; Chaumerliac, N.; Bègue, N.; Tulet, P.; Gazen, D.; Escobar, J.

    2016-07-01

    Gas chemistry and aerosol chemistry of 10 km-resolution mesoscale models Meso-NH and WRF/CHEM were evaluated on three cases over Europe. These one-day duration cases were selected from Freney et al. (2011) and occurred on contrasted meteorological conditions and at different seasons: a cyclonic circulation with a well-marked frontal zone on winter, an anti-cyclonic situation with local storm precipitations on summer and a cold front in the northwest of Europe associated to a convergence of air masses over eastern Europe and conflicting air masses over Spain and France on autumn. To assess the performance of the two models, surface hourly databases from observation stations over Europe were used, together with airborne measurements. For both models, the meteorological fields were in good agreement with the measurements for the three days. Winds presented the largest normalised mean bias integrated over all European stations for both models. Daily gas chemistry was reproduced with normalised mean biases between - 14 and 11%, a level of accuracy that is acceptable for policy support. The two models' performances were degraded during night-time quite likely due to the constant primary species emissions. The PM2.5 bulk mass concentration was overestimated by Meso-NH over Europe and slightly underestimated by WRF/CHEM. The absence of wet deposition in the models partly explains the local discrepancies with the observations. More locally, the systematic low mixing ratio of volatile organic compounds in the gas phase simulated by WRF/CHEM at three stations was correlated with the underestimation of OM (organic matter) mass in the aerosol phase. Moreover, this mass of OM was mainly composed of anthropogenic POAs (primary organic aerosols) in WRF/CHEM, suggesting a missing source for SOAs (secondary organic aerosols) mass in WRF/CHEM aerosol parameterisation. The contribution of OM was well simulated by Meso-NH, with a higher contribution for the summer case. For Meso

  7. Un modèle de programmation intégrant classes, événements et aspects

    OpenAIRE

    Núñez, Angel

    2011-01-01

    Le paradigme de la programmation par objets (PPO) est devenu le paradigme de programmation le plus utilisé. La programmation événementielle (PE) et la programmation par aspects (PPA) complètent la PPO en comblant certaines de ses lacunes lors de la construction de logiciels complexes. Les applications actuelles combinent ainsi les trois paradigmes. Toutefois, la POO, la PE et la POA ne sont pas encore bien intégrées. Leurs concepts sous-jacents sont en général fournis sous la forme de constru...

  8. L'intégration du hors-travail dans la gestion des ressources humaines : entre paternalisme et empowerment

    OpenAIRE

    De Bry, Françoise; Ollier-Malaterre, Ariane

    2006-01-01

    Les pratiques de ressources humaines dites de Work-Life (c'est-à-dire qui visent à l'harmonisation travail-hors-travail), développées principalement dans les entreprises anglo-saxonnes, intègrent la vie hors-travail des salariés. Sur le plan théorique, ces pratiques se lisent comme une réponse organisationnelle au hors-travail, pouvant relever de deux modèles de management bien distincts : le paternalisme et l'empowerment (capacitation). Sur la base d'une mise en perspective historique de ces...

  9. Pour une intégration du genre par les sciences de l’information et de la communication

    OpenAIRE

    Julliard, Virginie

    2012-01-01

    Il s’agira ici de montrer combien l’intégration du genre en sciences de l’information et de la communication est productive. Le genre est usuellement compris comme la construction socio-historique de la différence des sexes. Les études l’utilisent au moins de deux manières : d’abord comme système normatif sur lequel il est nécessaire de produire des connaissances, ensuite comme outil conceptuel permettant de questionner d’autres objets sur la manière dont est conçue la différence sexuelle. Ai...

  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. 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.

  12. WRF/Chem Analyses and Comparisons With In Situ, Aircraft and Satellite Data During MILAGRO

    Science.gov (United States)

    Zhang, Y.; Dubey, M. K.; Olsen, S.; Chylek, P.; Fast, J. D.; Tie, X.; de Foy, B.; Molina, L. T.; Boersma, K. F.; Millet, D. B.; Jacob, D. J.

    2006-12-01

    During March 2006, the Megacity Initiative: Local and Global Research Observations (MILAGRO) field campaign was conducted over the Mexico City area in collaboration with several national and international agencies. The main objective of MILAGRO was to conduct measurements of Mexico City gaseous pollutants (CO, O3, NOx, SO2, etc.) and aerosol particles (PM2.5, PM10), and to study the atmospheric processes leading to the formation of secondary aerosols from precursor gases, and the transport and transformation of these gases and aerosols on local, regional, and global scales. Coordinated aircraft-based and ground-based measurements were made during MILAGRO supported by extensive satellite observations and modeling activities at various scales. The goal of this study is to examine and compare fully coupled WRF/Chem (Weather Research and Forecasting Chemistry) model simulations at 3-km resolution with in situ, aircraft and satellite data during MILAGRO. Emissions inventories from NCAR and PNNL are used for this study. Preliminary analyses suggest that the model simulations during workdays agree reasonably well with observations in terms of pollutant concentrations and diurnal cycles when the PNNL emissions inventory is used; however, the model tends to overestimate the pollutant concentrations when using the NCAR emissions inventory. On weekends and holidays, appreciable discrepancies are noted between the model simulations and observations using either of the emissions inventories, pointing to the need for weekend and workday specific emissions inventories. Work is underway to constrain Mexico City emissions using formaldehyde (HCHO) and NO2 measurements from the Ozone Monitoring Instrument (OMI) on NASA's EOS-Aura satellite. In this study, we will also discuss emissions control strategies for alleviating pollution problems in Mexico City based on model sensitivity results.

  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. 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.

  15. 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...

  16. Closure on the single scattering albedo in the WRF-Chem framework using data from the MILAGRO campaign

    OpenAIRE

    J. C. Barnard; J. D. Fast; G. Paredes-Miranda; Arnott, W.P.

    2009-01-01

    Data from the MILAGRO field campaign, which took place in the Mexico City Metropolitan Area (MCMA) during March 2006, is used to perform a closure experiment between aerosol chemical properties and aerosol optical properties. Measured aerosol chemical properties, obtained from the MILAGRO T1 site, are fed to two different "chemical to optical properties" modules. One module uses a sectional approach and is identical to that used in the WRF-Chem model, while the other is based on a m...

  17. Changes of the Chemistry Teacher Candidates’ Attitudes towards and Views about Information and Communication Technologies: ChemBioDraw Application

    OpenAIRE

    Paşa, Salih; BOLAT, Yusuf İslam; KARATAŞ, Faik Özgür

    2016-01-01

    The aim of this study is to determine technology attitudes of chemistry teacher candidates by using ChemBioDraw software as computer assisted teaching material in Organic Structural Analysis class for planned four weeks. Furthermore, it was also intended students thoughts about using technology and visualization software in education. This study was carried out as applicable for the mixed method approach. In this regard, a pre- and post-test single group experimental design was administrated ...

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

    OpenAIRE

    Johnson, Matthew S.; Nicholas Meskhidze; Kiliyanpilakkil V Praju

    2012-01-01

    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 whe...

  19. 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.

  20. 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.

  1. The Second Data Release of the INT Photometric H\\alpha\\ Survey of the Northern Galactic Plane (IPHAS DR2)

    CERN Document Server

    Barentsen, Geert; Drew, J E; González-Solares, E A; Greimel, R; Irwin, M J; Miszalski, B; Ruhland, C; Groot, P; Mampaso, A; Sale, S E; Henden, A A; Aungwerojwit, A; Barlow, M J; Carter, P J; Corradi, R L M; Drake, J J; Eislöffel, J; Fabregat, J; Gänsicke, B T; Fusillo, N P Gentile; Greiss, S; Hales, A S; Hodgkin, S; Huckvale, L; Irwin, J; King, R; Knigge, C; Kupfer, T; Lagadec, E; Lennon, D J; Lewis, J R; Mohr-Smith, M; Morris, R A H; Naylor, T; Parker, Q A; Phillipps, S; Pyrzas, S; Raddi, R; Roelofs, G H A; Rodríguez-Gil, P; Sabin, L; Scaringi, S; Steeghs, D; Suso, J; Tata, R; Unruh, Y C; van Roestel, J; Viironen, K; Vink, J S; Walton, N A; Wright, N J; Zijlstra, A A

    2014-01-01

    The INT/WFC Photometric H-Alpha Survey of the Northern Galactic Plane (IPHAS) is a 1800 square degrees imaging survey covering Galactic latitudes |b| < 5 deg and longitudes l = 30 to 215 deg in the r, i and H\\alpha\\ filters using the Wide Field Camera (WFC) on the 2.5-metre Isaac Newton Telescope (INT) in La Palma. We present the first quality-controlled and globally-calibrated source catalogue derived from the survey, providing single-epoch photometry for 219 million unique sources across 92% of the footprint. The observations were carried out between 2003 and 2012 at a median seeing of 1.1 arcsec (sampled at 0.33 arcsec/pixel) and to a mean 5\\sigma-depth of 21.2 (r), 20.0 (i) and 20.3 (H\\alpha) in the Vega magnitude system. We explain the data reduction and quality control procedures, describe and test the global re-calibration, and detail the construction of the new catalogue. We show that the new calibration is accurate to 0.03 mag (rms) and recommend a series of quality criteria to select the most rel...

  2. Initial Data Release from the INT Photometric H-alpha Survey of the Northern Galactic Plane (IPHAS)

    CERN Document Server

    González-Solares, E A; Greimel, R; Drew, J E; Irwin, M J; Sale, S E; Andrews, K; Aungwerojwit, A; Barlow, M J; Besselaar, E van den; Corradi, R L M; Gänsicke, B T; Groot, P J; Hales, A S; Hopewell, E C; Hu, H; Irwin, J; Knigge, C; Lagadec, E; Leisy, P; Lewis, J R; Mampaso, A; Matsuura, M; Moont, B; Morales-Rueda, L; Morris, R A H; Naylor, T; Parker, Q A; Prema, P; Pyrzas, S; Rixon, G T; Rodríguez-Gil, P; Roelofs, G; Sabin, L; Skillen, I; Suso, J; Tata, R; Viironen, K; Vink, J S; Witham, A; Wright, N J; Zijlstra, A A; Zurita, A; Drake, J; Fabregat, J; Lennon, D J; Lucas, P W; Martín, E L; Steeghs, D; Unruh, Y C

    2007-01-01

    The INT/WFC Photometric H-alpha Survey of the Northern Galactic Plane (IPHAS) is an imaging survey being carried out in H-alpha, r' and i' filters, with the Wide Field Camera (WFC) on the 2.5-metre Isaac Newton Telescope (INT) to a depth of r'=20 (10 sigma). The survey is aimed at revealing large scale structure in our local galaxy, and also the properties of key early and late populations making up the Milky Way. Mapping emission line objects enables a particular focus on objects in the young and old stages of stellar evolution ranging from early T-Tauri stars to late planetary nebulae. In this paper we present the IPHAS Initial Data Release, primarily a photometric catalogue of about 200 million unique objects, coupled with associated image data covering about 1600 square degrees in three passbands. We note how access to the primary data products has been implemented through use of standard virtual observatory publishing interfaces. Simple traditional web access is provided to the main IPHAS photometric cat...

  3. The second data release of the INT Photometric Hα Survey of the Northern Galactic Plane (IPHAS DR2)

    Science.gov (United States)

    Barentsen, Geert; Farnhill, H. J.; Drew, J. E.; González-Solares, E. A.; Greimel, R.; Irwin, M. J.; Miszalski, B.; Ruhland, C.; Groot, P.; Mampaso, A.; Sale, S. E.; Henden, A. A.; Aungwerojwit, A.; Barlow, M. J.; Carter, P. J.; Corradi, R. L. M.; Drake, J. J.; Eislöffel, J.; Fabregat, J.; Gänsicke, B. T.; Gentile Fusillo, N. P.; Greiss, S.; Hales, A. S.; Hodgkin, S.; Huckvale, L.; Irwin, J.; King, R.; Knigge, C.; Kupfer, T.; Lagadec, E.; Lennon, D. J.; Lewis, J. R.; Mohr-Smith, M.; Morris, R. A. H.; Naylor, T.; Parker, Q. A.; Phillipps, S.; Pyrzas, S.; Raddi, R.; Roelofs, G. H. A.; Rodríguez-Gil, P.; Sabin, L.; Scaringi, S.; Steeghs, D.; Suso, J.; Tata, R.; Unruh, Y. C.; van Roestel, J.; Viironen, K.; Vink, J. S.; Walton, N. A.; Wright, N. J.; Zijlstra, A. A.

    2014-11-01

    The INT/WFC Photometric Hα Survey of the Northern Galactic Plane (IPHAS) is a 1800 deg2 imaging survey covering Galactic latitudes |b| Isaac Newton Telescope (INT) in La Palma. We present the first quality-controlled and globally calibrated source catalogue derived from the survey, providing single-epoch photometry for 219 million unique sources across 92 per cent of the footprint. The observations were carried out between 2003 and 2012 at a median seeing of 1.1 arcsec (sampled at 0.33 arcsec pixel-1) and to a mean 5σ depth of 21.2 (r), 20.0 (i), and 20.3 (Hα) in the Vega magnitude system. We explain the data reduction and quality control procedures, describe and test the global re-calibration, and detail the construction of the new catalogue. We show that the new calibration is accurate to 0.03 mag (root mean square) and recommend a series of quality criteria to select accurate data from the catalogue. Finally, we demonstrate the ability of the catalogue's unique (r - Hα, r - i) diagram to (i) characterize stellar populations and extinction regimes towards different Galactic sightlines and (ii) select and quantify Hα emission-line objects. IPHAS is the first survey to offer comprehensive CCD photometry of point sources across the Galactic plane at visible wavelengths, providing the much-needed counterpart to recent infrared surveys.

  4. 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

  5. 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

  6. 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

  7. A Case Study in Competitive Technical and Market Intelligence Support and Lessons Learned for the uChemLab LDRD Grand Challenge Project; TOPICAL

    International Nuclear Information System (INIS)

    The(mu)ChemLab(trademark) Laboratory Directed Research and Development (LDRD) Grand Challenge project began in October 1996 and ended in September 2000. The technical managers of the(mu)ChemLab(trademark) project and the LDRD office, with the support of a consultant, conducted a competitive technical and market demand intelligence analysis of the(mu)ChemLab(trademark). The managers used this knowledge to make project decisions and course adjustments. CTI/MDI positively impacted the project's technology development, uncovered potential technology partnerships, and supported eventual industry partner contacts. CTI/MDI analysis is now seen as due diligence and the(mu)ChemLab(trademark) project is now the model for other Sandia LDRD Grand Challenge undertakings. This document describes the CTI/MDI analysis and captures the more important ''lessons learned'' of this Grand Challenge project, as reported by the project's management team

  8. Intérêt du dosage de la procalcitonine chez le sujet âgé

    OpenAIRE

    Stucker, Fabien; Hermann, François; Krause, Karl-Heinz

    2007-01-01

    La procalcitonine a été étudiée à de nombreuses reprises chez l'adulte jeune présentant des infections bactérienne comme marqueur spécifique et précoce de l'inflammation, ainsi que comme prédicteur de la sévérité de l'atteinte. L'intérêt de son dosage chez la personne âgée n'a jamais été démontré. Une étude observationnelle a donc été conduite chez 218 patients âgés, non sélectionnés, admis en secteur hospitalier et les sensibilités (24%) et spécificité (94%) de la procalcitonine comme prédic...

  9. Intérêt du dosage de la procalcitonine chez le sujet âgé

    OpenAIRE

    Stucker, Fabien

    2006-01-01

    La procalcitonine a été étudiée à de nombreuses reprises chez l'adulte jeune présentant des infections bactérienne comme marqueur spécifique et précoce de l'inflammation, ainsi que comme prédicteur de la sévérité de l'atteinte. L'intérêt de son dosage chez la personne âgée n'a jamais été démontré. Une étude observationnelle a donc été conduite chez 218 patients âgés, non sélectionnés, admis en secteur hospitalier et les sensibilités (24%) et spécificité (94%) de la procalcitonine comme prédic...

  10. Investigación sobre la adaptación de robots para funciones de intérprete

    OpenAIRE

    Suárez Martínez, Daniel

    2015-01-01

    Este proyecto consiste en la investigación y estudio del estado del arte de la robótica así como el diseño y desarrollo de diferentes aplicaciones que dotan a un robot de funciones que le permiten ejercer de intérprete de distintas maneras, además de que estas funciones puedan tener efecto de forma remota, lo cual aborda la utilización de ingeniería web en este proyecto. En el presente documento se explica en qué es, en qué consiste y cómo se utiliza el Robot Operating System (ROS), qué re...

  11. ISIDORE, de l'interconnexion de données à l'intégration de services

    OpenAIRE

    Maignien, Yannick

    2011-01-01

    L'inauguration officielle par le CNRS de la plateforme SHS ISIDORE, déjà en ligne en version beta depuis décembre 2010, est l'occasion de rappeler quelques caractéristiques de cette réalisation, en matière de méthodologie de projet, mais surtout de souligner l'ambition de cette infrastructure en matière de connexion de données exprimées en RDF et les perspectives de développement en matière d'intégration de services que l'on peut attendre du Web de données pour les sciences.

  12. Modélisation Intégrée du Changement Climatique - Contribution de l'optimisation par Oracle

    OpenAIRE

    Drouet, Laurent

    2006-01-01

    La modélisation intégrée du changement climatique a été introduite il y a une vingtaine d’années pour faire le lien entre les sciences humaines, les sciences de la vie et celles du climat afin de répondre aux questions des décideurs sur le problème du changement climatique. Cette thèse présente la méthode de couplage des dynamiques du climat et de l’économie et reformule de cette façon les problèmes d’optimisation de politiques climatiques. À partir de la méthode d’optimisation par oracle et l...

  13. Le meilleur intérêt de l’enfant dont la garde est contestée : enjeux, contexte et pratiques

    OpenAIRE

    Godbout, Élisabeth; Parent, Claudine; Saint-Jacques, Marie-Christine

    2016-01-01

    Cette recension des écrits théoriques, scientifiques et professionnels s’intéresse à trois questions en lien avec la détermination du meilleur intérêt de l’enfant dont la garde est contestée à la suite d’une séparation : 1) Quels sont les enjeux entourant le principe de meilleur intérêt de l’enfant ? 2) Quelles sont les caractéristiques des situations qui se retrouvent à être expertisées ou débattues en cour ? 3) Comment ce principe est-il évalué concrètement ; quel poids est accordé à différ...

  14. Interações entre o aluno com surdez, o professor e o intérprete em aulas de física: uma perspectiva Vygotskiana

    Directory of Open Access Journals (Sweden)

    Jaqueline Santos Vargas

    2014-09-01

    Full Text Available O estudo apresenta uma análise das interações entre o aluno com surdez, o professor e o intérprete em sala de aula, além do papel desses sujeitos no processo de inclusão do aluno surdo. Trata-se de uma pesquisa qualitativa realizada em 10 escolas públicas de Ensino Médio de Campo Grande-MS que receberam 24 alunos com surdez. Nessa análise utilizamos a abordagem histórico cultural de Vygotsky. Os resultados evidenciaram que apenas o intérprete interage efetivamente com esses alunos e pouco colabora para que eles interajam com pessoas que não dominam a Língua Brasileira de Sinais. Em sala de aula, o professor transfere ao intérprete a responsabilidade pelo ensino e a aprendizagem desses alunos.

  15. 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.

  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. Lightning NOx emissions over the USA constrained by TES ozone observations and the GEOS-Chem model

    Directory of Open Access Journals (Sweden)

    K. E. Pickering

    2010-01-01

    Full Text Available Improved estimates of NOx from lightning sources are required to understand tropospheric NOx and ozone distributions, the oxidising capacity of the troposphere and corresponding feedbacks between chemistry and climate change. In this paper, we report new satellite ozone observations from the Tropospheric Emission Spectrometer (TES instrument that can be used to test and constrain the parameterization of the lightning source of NOx in global models. Using the National Lightning Detection (NLDN and the Long Range Lightning Detection Network (LRLDN data as well as the HYPSLIT transport and dispersion model, we show that TES provides direct observations of ozone enhanced layers downwind of convective events over the USA in July 2006. We find that the GEOS-Chem global chemistry-transport model with a parameterization based on cloud top height, scaled regionally and monthly to OTD/LIS (Optical Transient Detector/Lightning Imaging Sensor climatology, captures the ozone enhancements seen by TES. We show that the model's ability to reproduce the location of the enhancements is due to the fact that this model reproduces the pattern of the convective events occurrence on a daily basis during the summer of 2006 over the USA, even though it does not well represent the relative distribution of lightning intensities. However, this model with a value of 6 Tg N/yr for the lightning source (i.e.: with a mean production of 260 moles NO/Flash over the USA in summer underestimates the intensities of the ozone enhancements seen by TES. By imposing a production of 520 moles NO/Flash for lightning occurring in midlatitudes, which better agrees with the values proposed by the most recent studies, we decrease the bias between TES and GEOS-Chem ozone over the USA in July 2006 by 40%. However, our conclusion on the strength of the lightning source of NOx is limited by the fact that the contribution from the stratosphere is underestimated in the GEOS-Chem simulations.

  18. Simulations of the Holuhraun eruption 2014 with WRF-Chem and evaluation with satellite and ground based SO2 measurements

    Science.gov (United States)

    Hirtl, Marcus; Arnold-Arias, Delia; Flandorfer, Claudia; Maurer, Christian; Mantovani, Simone; Natali, Stefano

    2016-04-01

    Volcanic eruptions, with gas or/and particle emissions, directly influence our environment, with special significance when they either occur near inhabited regions or are transported towards them. In addition to the well-known affectation of air traffic, with large economic impacts, the ground touching plumes can lead directly to an influence of soil, water and even to a decrease of air quality. The eruption of Holuhraun in August 2014 in central Iceland is the country's largest lava and gas eruption since the Lakagígar eruption in 1783. Nevertheless, very little volcanic ash was produced. The main atmospheric threat from this event was the SO2 pollution that frequently violated the Icelandic National Air Quality Standards in many population centers. However, the SO2 affectation was not limited to Iceland but extended to mainland Europe. The on-line coupled model WRF-Chem is used to simulate the dispersion of SO2 for this event that affected the central European regions. The volcanic emissions are considered in addition to the anthropogenic and biogenic ground sources at European scale. A modified version of WRF-Chem version 4.1 is used in order to use time depending injection heights and mass fluxes which were obtained from in situ observations. WRF-Chem uses complex gas- (RADM2) and aerosol- (MADE-SORGAM) chemistry and is operated on a European domain (12 km resolution), and a nested grid covering the Alpine region (4 km resolution). The study is showing the evaluation of the model simulations with satellite and ground based measurement data of SO2. The analysis is conducted on a data management platform, which is currently developed in the frame of the ESA-funded project TAMP "Technology and Atmospheric Mission Platform": it provides comprehensive functionalities to visualize and numerically compare data from different sources (model, satellite and ground-measurements).

  19. Simulation of the Dust Aerosol and its Climatic Effect over East Asia using WRF-Chem model

    Science.gov (United States)

    Chen, S.; Huang, J.; Zhao, C.; Qian, Y.; Ruby, L.

    2015-12-01

    WRF-Chem model is used to investigate the seasonal and inter-annual variations of mineral dust over East Asia during 2007-2011, with a focus on the dust mass balance and its direct radiative forcing and climatic impact. A variety of in-situ measurements and satellite observations have been used to evaluate the simulation results. Generally, WRF-Chem reasonably reproduces not only the column variability but also the vertical profile and size distribution of mineral dust over and near the dust source regions. In addition, the dust lifecycle and processes that control the seasonal and spatial variations of dust mass balance are investigated in seven sub-regions. Dust direct radiative forcing in a surface cooling of up to -14 and -10 W m-2, atmospheric warming of up to 9 and 2 W m-2, and TOA cooling of -5 and -8 W m-2, respectively. The ability of WRF-Chem to capture the measured features of dust optical and radiative properties and dust mass balance over East Asian provides confidence for future investigation of East Asia dust impact on regional or global climate. Over the Tibetan Plateau, dust modifies the atmospheric heating profiles and cloud properties, leading to a decrease of snowfall and hence snow coverage on the ground. These results are from a reduction of surface albedo and increased surface temperature, further accelerating snowmelt. This impact is smallest in summer, when the snow coverage is relative low. Over the East China-Korea-Japan regions, dust modifies the atmospheric heating profiles and cloud properties. Dust induces significant changes in the magnitudes and diurnal variations of surface temperature. Cloud liquid water content is also significantly impacted, as reflected in changes of cloud forcing at the top of the atmosphere (TOA) with a maximum in summer. The dust impacts on spatial distribution of precipitation and wind circulation are also investigated, showing distinct seasonality of dust impact on the regional climate over East Asia.

  20. Comparison of Predicted pKa Values for Some Amino-Acids, Dipeptides and Tripeptides, Using COSMO-RS, ChemAxon and ACD/Labs Methods Comparaison des valeurs de pKa de quelques acides aminés, dipeptides et tripeptides, prédites en utilisant les méthodes COSMO-RS, ChemAxon et ACD/Labs

    Directory of Open Access Journals (Sweden)

    Toure O.

    2013-05-01

    données internes contenant des structures chimiques ainsi que leurs valeurs expérimentales de pKa. L’écart-type moyen des valeurs prédites vaut respectivement 0,596 pour la méthode COSMO-RS, 0,445 pour la méthode ChemAxon et 0,490 pour la méthode ACD/Labs. Au vu de ces résultats, la méthode COSMO-RS apparaît comme une méthode prometteuse pour prédire les valeurs de pKa de molécules d’intérêt dans l’industrie alimentaire pour lesquelles peu de données de pKa sont disponibles comme les peptides, d’autant plus que les méthodes ACD/Labs et ChemAxon ont été paramétrées en utilisant un grand nombre de données expérimentales (incluant certaines des molécules étudiées dans cet article alors que la méthode COSMO-RS a été utilisée d’un point de vue purement prédictif. L’objectif final de cette étude est d’utiliser ces valeurs de pKa dans un modèle thermodynamique prédictif pour des produits d’intérêt dans l’industrie alimentaire. Pour ce faire, les effets de certains facteurs (comme le traitement des conformations dans les calculs COSMO-RS,l’infuence de la force ionique pouvant influencer la comparaison entre les données expérimentales et les données prédites, seront discutés.

  1. Characterising Biomass Burning Aerosol in WRF-Chem using the Volatility Basis Set, with Evaluation against SAMBBA Flight Data

    Science.gov (United States)

    Lowe, D.; Topping, D. O.; Archer-Nicholls, S.; Darbyshire, E.; Morgan, W.; Liu, D.; Allan, J. D.; Coe, H.; McFiggans, G.

    2015-12-01

    The burning of forests in the Amazonia region is a globally significant source of carbonaceous aerosol, containing both absorbing and scattering components [1]. In addition biomass burning aerosol (BBA) are also efficient cloud condensation nuclei (CCN), modifying cloud properties and influencing atmospheric circulation and precipitation tendencies [2]. The impacts of BBA are highly dependent on their size distribution and composition. A bottom-up emissions inventory, the Brazilian Biomass Burning Emissions Model (3BEM) [3], utilising satellite products to generate daily fire emission maps is used. Injection of flaming emissions within the atmospheric column is simulated using both a sub-grid plume-rise parameterisation [4], and simpler schemes, within the Weather Research and Forecasting Model with Chemistry (WRF-Chem, v3.4.1) [5]. Aerosol dynamics are simulated using the sectional MOSAIC scheme [6], incorporating a volatility basis set (VBS) treatment of organic aerosol [7]. For this work we have modified the 9-bin VBS to use the biomass burning specific scheme developed by May et al. [8]. The model has been run for September 2012 over South America (at a 25km resolution). We will present model results evaluating the modelled aerosol vertical distribution, size distribution, and composition against measurements taken by the FAAM BAe-146 research aircraft during the SAMBBA campaign. The main focus will be on investigating the factors controlling the vertical gradient of the organic mass to black carbon ratio of the measured aerosol. This work is supported by the Nature Environment Research Council (NERC) as part of the SAMBBA project under grant NE/J010073/1. [1] D. G. Streets et al., 2004, J. Geophys. Res., 109, D24212. [2] M. O. Andreae et al., 2004, Science, 303, 1337-1342. [3] K. Longo et al., 2010, Atmos. Chem. Phys., 10, 5,785-5,795. [4] S. Freitas et al., 2007, Atmos. Chem. Phys., 7, 3,385-3,398. [5] S. Archer-Nicholls et al., 2015, Geosci. Model Dev., 8

  2. 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

  3. Evaluation of Meso-NH and WRF/CHEM simulated gas and aerosol chemistry over Europe based on hourly observations

    OpenAIRE

    Berger, A; Barbet, C.; M. Leriche; L. Deguillaume; Mari, C; N. Chaumerliac; Bègue, N; P. Tulet; Gazen, D.; Escobar, J

    2016-01-01

    Gas and aerosol chemistry of 10 km -resolution mesoscale models Meso-NH and WRF/CHEM were evaluated on three cases over Europe. These one-day duration cases were selected from Freney et al. (2011) and occurred on contrasted meteorological conditions and at different seasons: a cyclonic circulation with a well-marked frontal zone on winter, an anti-cyclonic situation with local storm precipitations on summer and a cold front in the northwest of Europe associated to a convergence of air masses ...

  4. 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.

  5. Anthropogenic contribution to cloud condensation nuclei and the first aerosol indirect climate effect modelled by GEOS-Chem/APM

    Science.gov (United States)

    Yu, F.

    2013-05-01

    Atmospheric particles influence climate indirectly by acting as cloud condensation nuclei (CCN) that affect cloud properties (albedo, lifetime, etc.) and precipitation. The first aerosol indirect radiative forcing (FAIRF) (i.e., cloud albedo effect) constitutes the largest uncertainty among the various radiative forcings quantified by the latest IPCC assessment report (IPCC2007). In order to confidently interpret climate change over the past century and project future change, it is essential to reduce the FAIRF uncertainty. One of the large sources of the uncertainty is the poor knowledge of the number concentrations and spatial distributions of pre-industrial and present-day aerosols. All previous and recent FAIRF studies are based on global models with simplified chemistry and aerosol microphysics, which may lead to large uncertainties in predicted aerosol properties and FAIRF values. Here, we investigate the anthropogenic contribution to CCN and associated FAIRF using a state-of-the-art global chemical transport and aerosol model (GEOS-Chem/APM) that contains a number of advanced features (including size-resolved sectional particle microphysics, online comprehensive SOx-NOx-Ox-VOCs chemistry, consideration of nitrate and secondary organic aerosols, online aerosol-cloud-radiation calculation, usage of more accurate assimilated meteorology, etc.). As far as we know, this is the first time that a global model with full chemistry and size-resolved (sectional) particle microphysics is employed to study FAIRF. Key aerosol properties predicted by GEOS-Chem/APM for the present-day case have been evaluated against a large set of land-, ship-, aircraft-, and satellite- based aerosol measurements including total particle number concentrations, CCN concentrations, AODs, and vertical profiles of extinction coefficients. The GEOS-Chem/APM model, with its advanced features and ability to reproduce observed aerosol properties (including CCN) around the globe, is expected to

  6. Comment on ``Free energy simulations of single and double ion occupancy in gramicidin A'' [J. Chem. Phys. 126, 105103 (2007)

    Science.gov (United States)

    Roux, Benoît; Andersen, Olaf S.; Allen, Toby W.

    2008-06-01

    In a recent article published by Bastug and Kuyucak [J. Chem. Phys.126, 105103 (2007)] investigated the microscopic factors affecting double ion occupancy in the gramicidin channel. The analysis relied largely on the one-dimensional potential of mean force of ions along the axis of the channel (the so-called free energy profile of the ion along the channel axis), as well as on the calculation of the equilibrium association constant of the ions in the channel binding sites. It is the purpose of this communication to clarify this issue.

  7. 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.

  8. Response to 'Comment on 'Excitations in photoactive molecules from quantum Monte Carlo'' [J. Chem. Phys. 122, 087101 (2005)

    International Nuclear Information System (INIS)

    We find that regions of the excited state potential energy surface of formaldimine, which are accessible from the Franck-Condon configuration, are incorrectly described by the restricted open-shell Kohn-Sham (ROKS) approach. In these regions, the deviations of the ROKS energies from the time-dependent density functional theory results are not a simple shift. Contrary to what is argued in the Comment by Doltsinis and Fink [J. Chem. Phys.122, 087101 (2005)], these differences can play a role in the excited state molecular dynamics of formaldimine at finite temperature

  9. 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.

  10. 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.

  11. 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.

  12. WRF-Chem Simulations of Lightning-NOx Production and Transport in Oklahoma and Colorado Thunderstorms Observed During DC3

    Science.gov (United States)

    Cummings, Kristin A.; Pickering, Kenneth E.; Barth, M.; Bela, M.; Li, Y.; Allen, D.; Bruning, E.; MacGorman, D.; Rutledge, S.; Basarab, B.; Fuchs, B.; Pollack, I.; Ryerson, T.; Carey, L.; Flocke, F.; Campos, T.; Weinheimer, A.; Diskin, G.

    2016-01-01

    The focus of this analysis is on lightning-generated nitrogen oxides (LNOx) and their distribution for two thunderstorms observed during the Deep Convective Clouds and Chemistry (DC3) field campaign in May-June 2012. The Weather Research and Forecasting Chemistry (WRF-Chem) model is used to perform cloud-resolved simulations for the May 29-30 Oklahoma severe convection, which contained one supercell, and the June 6-7 Colorado squall line. Aircraft and ground-based observations (e.g., trace gases, lightning and radar) collected during DC3 are used in comparisons against the model-simulated lightning flashes generated by the flash rate parameterization schemes (FRPSs) incorporated into the model, as well as the model-simulated LNOx predicted in the anvil outflow. Newly generated FRPSs based on DC3 radar observations and Lightning Mapping Array data are implemented in the model, along with previously developed schemes from the literature. The results of these analyses will also be compared between storms to investigate which FRPSs were most appropriate for the two types of convection and to examine the variation in the LNOx production. The simulated LNOx results from WRF-Chem will also be compared against other previously studied mid-latitude thunderstorms.

  13. 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.

  14. 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.

  15. 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

  16. Interaction of host-guest complexes of cucurbit[n]urils with double probe guests

    Institute of Scientific and Technical Information of China (English)

    MA; Peihua; DONG; Jun; XIANG; Shuangchun; XUE; Saifeng; ZH

    2004-01-01

    [1]Freeman, W. A., Mock, W. L., Shih, N. Y., Cucurbituril, J. Am.Chem. Soc., 1981, 103: 7367-7368.[2]Day, A. I., Arnold, A. P., Method for synthesis cucurbiturils, WO 0068232, 2000, 8.[3]Kim, J., Jung, I. S., Kim, S. Y. et al., New cucurbituril homologues: syntheses, isolation, characterization, and X-ray crystal structures of cucurbit[n]uril (n = 5, 7 and 8), J. Am. Chem. Soc.,2000, 122(3): 540-541.[4]Day, A. I., Blanck, R. J, Amold, A. P., A cucurbituril-based gyroscane: a new supramolecular form, Angew. Chem. Int. Ed., 2002,41(2): 275-277.[5]Blanck, R. J., Sleeman, A. J. White, T. J. et al., Cucurbit[7]uril and o-carborane self-assemble to form a molecular ball bearing,Nano. Lett., 2002, 2(2), 147-149.[6]Liu, J. X., Tao, Z., Xue, S. F. et al., Investigation of host-guest compounds of cucurbit[n = 5-8]uril with some piperazine derivatives, Chin. J. Inorg. Chem., 2004, 20(2): 139-147[7]Zhou, Y. L., Liu, Y., Inclusion complex of β-cyclodextrin and α-aminopyridine and its assembling behavior, Science in China,Ser. B, 2004, 34(1): 68-74.[8]Ong, W., Kaifer, A. E., Molecular encapsulation by cucurbit[7]uril of the apical 4,4'-bipyridinium residuein newkome-type dendrime,Angew. Chem. Inter. Ed., 2003, 42: 2164-2167.[9]Samsonenko, D. G., Gerasko, O. A., Mitkina, T. V. et al., Synthesis and crystal structure of supramolecular adducts of macrocyclic cavitand cucurbituril with chromium (Ⅲ) and nickel (Ⅱ) aqua complexes, Russian J. Coord. Chem. (Translation of Koordinatsionnaya Khimiya), 2003, 29(3): 166-174.[10]He, X. Y., Li, G., Chen, H. L., A new cucurbituril-based metallo-rotaxane, Inorg. Chem. Commun., 2002, (5): 633-641.[11]Fedin, V. P., Sokolov, M. N., Dybtsev, D. N. et al., Supramolecular assemblies of [Mo3Se4Clx(H2O)9-x](4-x)+ with cucurbituril;complementarity control through the variation of x, Inorg. Chim.Acta., 2002, 331(1): 31-38.[12]Lorenzo, S., Day, A., Craig, D. et al., The first endoannular metal halide

  17. La discrimination : une frontière par rapport à l’intégration

    Directory of Open Access Journals (Sweden)

    Rosita Fibbi

    2010-12-01

    Full Text Available La Suisse s’est dotée d’une politique officielle d’intégration qui s’adresse prioritairement aux nouveaux immigrants. Toutefois les difficultés d’intégration concernent également la jeunesse d’origine immigrée qui réside dans le pays depuis des années. Deux études menées au Forum suisse pour l’étude des migrations et de la population montrent que ces jeunes sont confrontés à la discrimination à l’entrée sur le marché du travail, même lorsqu’ils disposent de qualifications identiques à celles de leurs congénères.Discrimination: a boundary to integrationSwitzerland has developed an official policy of integration with a priority accorded to new immigrants. However, integration difficulties concern also young people of immigrant origins who have lived in the country for a long time. Two studies carried out by the Swiss Forum for the Study of Migrations and the Population show that these young individuals are confronted with discrimination when they seek to enter the work force, even when they dispose of identical qualifications to those of their generation.La discriminación como barrera fronteriza contra la immigraciónSuiza se ha dotado de una política oficial dirigida prioritariamente a los imigrantes recientes. Sin embargo las dificultades de la integración atañen tambien a los jovenes de origen extranjero que residen en el pais desde hace años. Dos estudios realizados por el Foro suizo para el estudio de las migraciones y de la población ponen en evidencia que esos jovenes estan confrontados a la discriminación cuando llegan a la edad de trabajar aunque posean el mismo nivel de cualificación que los autoctonos.

  18. Construction d’un outil pour évaluer le degré d’intégration des TIC dans l’enseignement

    Directory of Open Access Journals (Sweden)

    Pierre-François Coen

    2006-01-01

    Full Text Available Après un bref survol des enjeux liés à l’intégration des TIC dans l’enseignement, cet article présente le processus de construction d’un instrument (les Vignettes de situation pour l’intégration des TIC ou Visi-TIC destiné à évaluer le degré d’intégration des TIC dans l’enseignement. Il présente les différentes étapes d’élaboration et de validation de cet outil. Proposé en deux variantes (française/allemande pour des élèves âgés de 6 à 7 ans jusqu’à 18 ans, ce nouvel outil s’appuie sur le modèle systémique de l’innovation de Depover et Strebelle (1997, et présente l’avantage d’envisager l’intégration des TIC dans une dynamique de changement.

  19. The IntFOLD server: an integrated web resource for protein fold recognition, 3D model quality assessment, intrinsic disorder prediction, domain prediction and ligand binding site prediction.

    Science.gov (United States)

    Roche, Daniel B; Buenavista, Maria T; Tetchner, Stuart J; McGuffin, Liam J

    2011-07-01

    The IntFOLD server is a novel independent server that integrates several cutting edge methods for the prediction of structure and function from sequence. Our guiding principles behind the server development were as follows: (i) to provide a simple unified resource that makes our prediction software accessible to all and (ii) to produce integrated output for predictions that can be easily interpreted. The output for predictions is presented as a simple table that summarizes all results graphically via plots and annotated 3D models. The raw machine readable data files for each set of predictions are also provided for developers, which comply with the Critical Assessment of Methods for Protein Structure Prediction (CASP) data standards. The server comprises an integrated suite of five novel methods: nFOLD4, for tertiary structure prediction; ModFOLD 3.0, for model quality assessment; DISOclust 2.0, for disorder prediction; DomFOLD 2.0 for domain prediction; and FunFOLD 1.0, for ligand binding site prediction. Predictions from the IntFOLD server were found to be competitive in several categories in the recent CASP9 experiment. The IntFOLD server is available at the following web site: http://www.reading.ac.uk/bioinf/IntFOLD/.

  20. 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

  1. Vibrational evidence for chiral recognition phenomena in vacuo

    Science.gov (United States)

    Suhm, Martin A.

    2007-06-01

    'eh'eret, F. Lahmani, A. Zehnacker, Chem. Phys. Lett. 1995, 237, 480 [2] J.P.I. Hearn, R.V. Cobley, B.J. Howard, J. Chem. Phys., 2005, 123, 134324; Z. Su, N. Borho, Y. Xu, J. Am. Chem. Soc. 2006, 128, 17126 [3] K. Le Barbu, F. Lahmani, A. Zehnacker, J. Phys. Chem. A, 2002, 106, 6271 [4] N. Borho and M. A. Suhm, Phys. Chem. Chem. Phys., 2002, 4, 2721 [5] N. Borho and M. A. Suhm, Org. Biomol. Chem., 2003, 1, 4351 [6] T. Scharge, T. H"aber, M. A. Suhm, Phys. Chem. Chem. Phys., 2006, 8, 4664 [7] N. Borho, M. A. Suhm, K. Le Barbu-Debus, A. Zehnacker, Phys. Chem. Chem. Phys., 2006, 8, 4449 [8] T. B. Adler, N. Borho, M. Reiher, M. A. Suhm, Angew. Chem. Int. Ed., 2006, 45, 3440

  2. 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.

  3. Structural and functional analysis of the symmetrical Type I restriction endonuclease R.EcoR124I(NT.

    Directory of Open Access Journals (Sweden)

    James E Taylor

    Full Text Available Type I restriction-modification (RM systems are comprised of two multi-subunit enzymes, the methyltransferase (∼160 kDa, responsible for methylation of DNA, and the restriction endonuclease (∼400 kDa, responsible for DNA cleavage. Both enzymes share a number of subunits. An engineered RM system, EcoR124I(NT, based on the N-terminal domain of the specificity subunit of EcoR124I was constructed that recognises the symmetrical sequence GAAN(7TTC and is active as a methyltransferase. Here, we investigate the restriction endonuclease activity of R. EcoR124I(NTin vitro and the subunit assembly of the multi-subunit enzyme. Finally, using small-angle neutron scattering and selective deuteration, we present a low-resolution structural model of the endonuclease and locate the motor subunits within the multi-subunit enzyme. We show that the covalent linkage between the two target recognition domains of the specificity subunit is not required for subunit assembly or enzyme activity, and discuss the implications for the evolution of Type I enzymes.

  4. 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

  5. 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.

  6. 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

  7. The ChemCam instrument suite on the Mars science laboratory (MSL) rover: Science objectives and mast unit description

    International Nuclear Information System (INIS)

    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 de-multiplexer), 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. (authors)

  8. Top-Down Inversion of Aerosol Emissions through Adjoint Integration of Satellite Radiance and GEOS-Chem Chemical Transport Model

    Science.gov (United States)

    Xu, X.; Wang, J.; Henze, D. K.; Qu, W.; Kopacz, M.

    2012-12-01

    The knowledge of aerosol emissions from both natural and anthropogenic sources are needed to study the impacts of tropospheric aerosol on atmospheric composition, climate, and human health, but large uncertainties persist in quantifying the aerosol sources with the current bottom-up methods. This study presents a new top-down approach that spatially constrains the amount of aerosol emissions from satellite (MODIS) observed reflectance with the adjoint of a chemistry transport model (GEOS-Chem). We apply this technique with a one-month case study (April 2008) over the East Asia. The bottom-up estimated sulfate-nitrate-ammonium precursors, such as sulfur dioxide (SO2), ammonia (NH3), and nitrogen oxides (NOx), all from INTEX-B 2006 inventory, emissions of black carbon (BC), organic carbon (OC) from Bond-2007 inventory, and mineral dust simulated from DEAD dust mobilization scheme, are spatially optimized from the GEOS-Chem model and its adjoint constrained by the aerosol optical depth (AOD) that are derived from MODIS reflectance with the GEOS-Chem aerosol single scattering properties. The adjoint inverse modeling for the study period yields notable decreases in anthropogenic aerosol emissions over China: 436 Gg (33.5%) for SO2, 378 Gg (34.5%) for NH3, 319 (18.8%) for NOx, 10 Gg (9.1%) for BC, and 30 Gg (15.0%) for OC. The total amount of the mineral dust emission is reduced by 56.4% from the DEAD mobilization module which simulates dust production of 19020 Gg. Sub-regional adjustments are significant and directions of changes are spatially different. The model simulation with optimized aerosol emissions shows much better agreement with independent observations from sun-spectrophotometer observed AOD from AERONET, MISR (Multi-angle Imaging SpectroRadiometer) AOD, OMI (Ozone Monitoring Instrument) NO2 and SO2 columns, and surface aerosol concentrations measured over both anthropogenic pollution and dust source regions. Assuming the used bottom-up anthropogenic

  9. 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.

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

    Directory of Open Access Journals (Sweden)

    Abdou Karim Diallo

    2014-02-01

    Full Text Available 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 diffusion properties of associated chemical species, the model shows that the sensor response depends on the main influential parameters such as: (i polarization parameters on the microelectrode, i.e., voltage (Vp and time (tp; (ii distance between the gate sensitive area and the microelectrode (d; and (iii hydrogen peroxide concentration ([H2O2]. The model developed can predict the ElecFET response behaviour and creates new opportunities for H2O2-based enzymatic detection of biomolecules.

  11. Comment on ''Mean force potential for the calcium--chloride ion pair in water'' [J. Chem. Phys. 99, 4229 (1993)

    International Nuclear Information System (INIS)

    The interionic potential of mean force (pmf) for the Ca++--Cl- ion pair in water is computed using the molecular dynamics computer simulation technique. The calculated pmf indicates a stable contact pair (CIP) and a solvent-separated pair (SSIP) centered at 2.9 and 5.0 A with a 2.8 kcal/mol barrier to dissociation. The SSIP well is about 2.0 kcal/mol deeper than the CIP suggesting that water molecules in the first hydration shell are strongly coordinated to the Ca++ ion. Our results do not agree with the pmf reported recently by Guardia, Robinson, Padro [J. Chem. Phys. 99, 4229 (1993)]. Possible reasons for the discrepancy are discussed

  12. Closure on the single scattering albedo in the WRF-Chem framework using data from the MILAGRO campaign

    Directory of Open Access Journals (Sweden)

    J. C. Barnard

    2009-02-01

    Full Text Available Data from the MILAGRO field campaign, which took place in the Mexico City Metropolitan Area (MCMA during March 2006, is used to perform a closure experiment between aerosol chemical properties and aerosol optical properties. Measured aerosol chemical properties, obtained from the MILAGRO T1 site, are fed to two different "chemical to optical properties" modules. One module uses a sectional approach and is identical to that used in the WRF-Chem model, while the other is based on a modal approach. This modal code is employed as an independent check on the WRF-Chem module. Both modules compute aerosol optical properties and, in particular, the single-scattering albedo, ϖ0, as a function of time. The single-scattering albedos are compared to independent measurements obtained from a photoacoustic spectrometer (PAS. Because chemical measurements of the aerosol coarse mode were not available, and the inlet of the PAS could not ingest aerosols larger than about 2 to 3 μm, we focus here on the fine-mode ϖ0. At 870 nm, the wavelength of the PAS measurements, the agreement between the computed (modal and WRF-Chem and observed fine-mode ϖ0, averaged over the course of the campaign, is reasonably good. The observed ϖ0 value is 0.77, while for both modules, the calculated value was 0.75 resulting in a difference of 0.02 between observations and both computational approaches. This difference is less than the uncertainty of the observed ϖ0 values (6%, or 0.05, and therefore "closure" is achieved, at least for mean values. After adjusting some properties of black carbon absorption and mass concentration within plausible uncertainty limits, the two modules simulate well the diurnal variation of ϖ0, and the absorption coefficient, Babs, but are less successful in calculating the variation of the scattering coefficient, Bscat. This difficulty is probably

  13. Lightning NOx emissions over the USA investigated using TES, NLDN, LRLDN, IONS data and the GEOS-Chem model

    Directory of Open Access Journals (Sweden)

    K. E. Pickering

    2009-01-01

    Full Text Available Knowledge of the lightning source of NOx is required to better understand NOx and ozone distributions and changes in the troposphere, the oxidising capacity of the troposphere as well as some of the feedbacks between chemistry and climate change. In this paper, we use the National Lightning Detection (NLDN and the Long Range Lightning Detection Network (LRLDN data as well as the HYPSLIT transport and dispersion model to show the presence of ozone enhanced layers downwind of convective events in the ozone vertical profiles from the Tropospheric Emission Spectrometer (TES instrument over the USA in July 2006. We use the TES dataset in conjunction with ozonesonde measurements from the Intercontinental Chemical Transport Experiment (INTEX Ozonesonde Network Study (IONS 2006 to test the parameterization of the lightning source of NOx in a global chemistry transport model. We find that the global 3-D chemistry transport model GEOS-Chem with a lightning activity calculated with a parameterization based on cloud top height, scaled regionally and monthly to OTD/LIS (Optical Transient Detector/Lightning Imaging Sensor climatology, and with a production of 260 mol NO/Flash captures the ozone enhancements seen by TES, but underestimates their intensities. We show that the model's ability to reproduce the location of the enhancements is due to the fact that this model reproduces the pattern of the convective events occurrence on a daily basis during the summer of 2006, even though it does not well represent the relative distribution of lightning intensities. By imposing an updated lightning NO production value of 520 mol NO/Flash, we decrease the bias between TES and GEOS-Chem over the US in July 2006 by 40%.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. QSAR screening of 70,983 REACH substances for genotoxic carcinogenicity, mutagenicity and developmental toxicity in the ChemScreen project

    DEFF Research Database (Denmark)

    Wedebye, Eva Bay; Dybdahl, Marianne; Nikolov, Nikolai Georgiev;

    2015-01-01

    The ChemScreen project aimed to develop a screening system for reproductive toxicity based on alternative methods. QSARs can, if adequate, contribute to the evaluation of chemical substances under REACH and may in some cases be applied instead of experimental testing to fill data gaps for informa......The ChemScreen project aimed to develop a screening system for reproductive toxicity based on alternative methods. QSARs can, if adequate, contribute to the evaluation of chemical substances under REACH and may in some cases be applied instead of experimental testing to fill data gaps...

  19. QSAR pre-screen of 70,983 substances for genotoxic carcinogenicity, mutagenicity and developmental toxicity in the EU FP7 project ChemScreen

    DEFF Research Database (Denmark)

    Wedebye, Eva Bay; Dybdahl, Marianne; Nikolov, Nikolai Georgiev;

    2014-01-01

    The focus of the EU FP7 project ChemScreen, which was completed by the end of 2013, was to generate alternative testing methods for reproductive toxicity under REACH. If found adequate, QSARs can be applied in REACH as a replacement for animal tests. As no testing for reproductive effects should...... known toxic heavy metals (Cd, As, Hg and Pb) and these were flagged as they may be assumed to possess the properties of the heavy metal part unless otherwise known. The QSAR pre-screen results were fed into subsequent ChemScreen activities to develop an in vitro/in silico screening system to predict...

  20. Testosterone and farnesoid X receptor agonist INT-747 counteract high fat diet-induced bladder alterations in a rabbit model of metabolic syndrome.

    Science.gov (United States)

    Morelli, Annamaria; Comeglio, Paolo; Filippi, Sandra; Sarchielli, Erica; Cellai, Ilaria; Vignozzi, Linda; Yehiely-Cohen, Ravit; Maneschi, Elena; Gacci, Mauro; Carini, Marco; Adorini, Luciano; Vannelli, Gabriella B; Maggi, Mario

    2012-10-01

    In the male, metabolic syndrome (MetS) is associated to an increased risk of benign prostatic hyperplasia (BPH) and lower urinary tract symptoms (LUTS). A recently established rabbit model of high fat diet (HFD)-induced MetS showed hypogonadism and the presence of prostate gland alterations, including inflammation, hypoxia and fibrosis. The present study investigated whether HFD-induced MetS might also alter bladder structure and function. Testosterone and the farnesoid X receptor (FXR) agonist INT-747, were evaluated for possible effects on HFD bladder. MetS rabbits develop bladder alterations, including fibrosis (reduced muscle/fiber ratio), hypoxia [2-fold increase as compared to regular diet (RD) group], low-grade inflammation (increased leukocyte infiltration and inflammatory markers) and RhoA/ROCK hyperactivity. Bladder strips from HFD rabbits, pre-contracted with carbachol, showed an overactive response to the selective ROCK inhibitor Y-27632. All these HFD-induced bladder alterations were partially blunted by testosterone and almost completely reverted by INT-747. Both treatments prevented some MetS features (glucose intolerance and visceral fat increase), thus suggesting that their effects on bladder could be ascribed to an improvement of the metabolic and/or hypogonadal state. However, a pathogenetic role for hypogonadism has been ruled out as GnRH analog-induced hypogonadal rabbits, fed a regular diet, did not show any detectable bladder alterations. In addition, INT-747 did not revert the MetS-induced hypogonadal state. FXR mRNA was highly expressed in rabbit bladder and positively associated with visceral fat increase. A direct effect of INT-747 on bladder smooth muscle was further suggested by inhibition of RhoA/ROCK-mediated activity by in vitro experiments on isolated cells. In conclusion, HFD-related MetS features are associated to bladder derangements, which are ameliorated by testosterone or INT-747 administration. INT-747 showed the most marked

  1. Module photovoltaïque et ombrages : étude et intégration d'une structure d'équilibrage

    OpenAIRE

    Vighetti, Stéphane; Lembeye, Yves; Ferrieux, Jean-Paul; Barbaroux, Jean

    2010-01-01

    National audience Les systèmes photovoltaïques (PV) actuels nécessitent la mise en série d'un grand nombre de cellules PV pour atteindre la tension nécessaire au convertisseur. Cette mise en série peut, en cas d'ombrage, même faible, impacter tous les modules et causer une perte notable de puissance. De plus, le développement du PV intégré au bâti en zone urbaine met en exergue ces problèmes d'ombrages. Cet article propose d'intégrer une topologie d'électronique de puissance au sein même d...

  2. Conjugal transfer using the bacteriophage phiC31 att/int system and properties of the attB site in Streptomyces ambofaciens.

    Science.gov (United States)

    Kim, Mi-Kyung; Ha, Heon-Su; Choi, Sun-Uk

    2008-04-01

    To facilitate molecular genetic studies of Streptomyces ambofaciens that produces spiramycin, a commercially important macrolide antibiotic used in human medicine against Gram-positive pathogenic bacteria, the conditions for the conjugal transfer of DNA from E. coli to S. ambofaciens were established using a bacteriophage phiC31 att/int system. The transconjugation efficiency of S. ambofaciens varied with the medium used; the highest frequency was obtained on AS-1 medium containing 10 mM MgCl(2) without heat treatment of the spores. In addition, by cloning and sequencing the attB site, we identified that S. ambofaciens contains a single attB site within an ORF coding for a pirin homolog, and its attB site sequence shows 100% nt identity to the sequence of S. coelicolor and S. lividans, which have the highest efficiency in transconjugation using the phiC31 att/int system.

  3. Contribution à la conception de circuits intégrés analogiques en technologie CMOS basse tension pour application aux instruments d'observation de la Terre

    OpenAIRE

    Standarovski, Denis

    2005-01-01

    Le présent mémoire de thèse s'inscrit dans la problématique d'intégration de chaînes pour traitement du signal vidéo issu d'un capteur CCD dédiées aux instruments d'observation de la Terre. La solution présentée à travers cette étude consiste à concevoir des circuits intégrés spécifiques (ASIC) analogiques avec des technologies CMOS sub-microniques basse-tension, principalement développées pour les circuits numériques complexes. Dans une première partie, nous présentons le contexte de l'étude...

  4. Synthesis, crystal structure and electrical properties of the tetrahedral quaternary chalcogenides CuM2InTe4 (M=Zn, Cd)

    Science.gov (United States)

    Nolas, George S.; Hassan, M. Shafiq; Dong, Yongkwan; Martin, Joshua

    2016-10-01

    Quaternary chalcogenides form a large class of materials that continue to be of interest for energy-related applications. Certain compositions have recently been identified as possessing good thermoelectric properties however these materials typically have the kesterite structure type with limited variation in composition. In this study we report on the structural, optical and electrical properties of the quaternary chalcogenides CuZn2InTe4 and CuCd2InTe4 which crystallize in the modified zinc-blende crystal structure, and compare their properties with that of CuZn2InSe4. These p-type semiconductors have direct band gaps of about 1 eV resulting in relatively high Seebeck coefficient and resistivity values. This work expands on the research into quaternary chalcogenides with new compositions and structure types in order to further the fundamental investigation of multinary chalcogenides for potential thermoelectrics applications.

  5. Application d'un SIG à la révision du parcellaire dans le cadre d'aménagements forestiers intégrés

    OpenAIRE

    Bousson, Emmanuelle; Lejeune, Philippe; Rondeux, Jacques

    1998-01-01

    En sylviculture intensive, la mise en oeuvre d’aménagements s’appuie classiquement sur un découpage de la forêt en parcelles, unités de base de la gestion permettant, par une description adéquate, de fournir l’image de l’état actuel de la forêt sur les plans écologique, biologique et sylvicole. Dans le cadre d’une gestion “intégrée” ou “pluri-fonctionnelle” intégrant d’autres paramètres que la seule production ligneuse, il s’avère souvent indispensable de procéder à une révision du parcellair...

  6. Jardin interdit au cœur de l’Éden. Conflits d’intérêts dans le Parc National du Manu (Pérou)

    OpenAIRE

    Puygrenier Vargas, Fany

    2014-01-01

    Conçues selon les seuls critères occidentaux pour préserver des écosystèmes mis en péril par la surexploitation des ressources, les aires naturelles protégées sont le théâtre d’enjeux idéologiques, politiques, économiques et sociaux. Instaurées sur des terres habitées, elles sont sources de conflits entre les autorités chargées d’en assurer l’intégrité et des populations locales ayant des pratiques et intérêts propres, divergents de ceux des conservationnistes. C’est par exemple le cas du par...

  7. Functional Characterization of the Semisynthetic Bile Acid Derivative INT-767, a Dual Farnesoid X Receptor and TGR5 AgonistS⃞

    OpenAIRE

    Rizzo, Giovanni; Passeri, Daniela; Franco, Francesca; Ciaccioli, Gianmario; Donadio, Loredana; Rizzo, Giorgia; Orlandi, Stefano; Sadeghpour, Bahman; Wang, Xiaoxin X.; Jiang, Tao; Levi, Moshe; Pruzanski, Mark; Adorini, Luciano

    2010-01-01

    Two dedicated receptors for bile acids (BAs) have been identified, the nuclear hormone receptor farnesoid X receptor (FXR) and the G protein-coupled receptor TGR5, which represent attractive targets for the treatment of metabolic and chronic liver diseases. Previous work characterized 6α-ethyl-3α,7α-dihydroxy-5β-cholan-24-oic acid (INT-747), a potent and selective FXR agonist, as well as ...

  8. Lin- CD34hi CD117int/hi FcεRI+ cells in human blood constitute a rare population of mast cell progenitors.

    Science.gov (United States)

    Dahlin, Joakim S; Malinovschi, Andrei; Öhrvik, Helena; Sandelin, Martin; Janson, Christer; Alving, Kjell; Hallgren, Jenny

    2016-01-28

    Mast cells are rare tissue-resident immune cells that are involved in allergic reactions, and their numbers are increased in the lungs of asthmatics. Murine lung mast cells arise from committed bone marrow-derived progenitors that enter the blood circulation, migrate through the pulmonary endothelium, and mature in the tissue. In humans, mast cells can be cultured from multipotent CD34(+) progenitor cells. However, a population of distinct precursor cells that give rise to mast cells has remained undiscovered. To our knowledge, this is the first report of human lineage-negative (Lin(-)) CD34(hi) CD117(int/hi) FcεRI(+) progenitor cells, which represented only 0.0053% of the isolated blood cells in healthy individuals. These cells expressed integrin β7 and developed a mast cell-like phenotype, although with a slow cell division capacity in vitro. Isolated Lin(-) CD34(hi) CD117(int/hi) FcεRI(+) blood cells had an immature mast cell-like appearance and expressed high levels of many mast cell-related genes as compared with human blood basophils in whole-transcriptome microarray analyses. Furthermore, serglycin, tryptase, and carboxypeptidase A messenger RNA transcripts were detected by quantitative reverse transcription-polymerase chain reaction. Altogether, we propose that the Lin(-) CD34(hi) CD117(int/hi) FcεRI(+) blood cells are closely related to human tissue mast cells and likely constitute an immediate precursor population, which can give rise to predominantly mast cells. Furthermore, asthmatics with reduced lung function had a higher frequency of Lin(-) CD34(hi) CD117(int/hi) FcεRI(+) blood mast cell progenitors than asthmatics with normal lung function.

  9. Utilisation des représentations spatiales en Gestion Intégrée des Zones Côtières

    OpenAIRE

    Ritschard, Lucille; Gourmelon, Françoise; Chlous, Frédérique

    2015-01-01

    International audience This article aims to study how mapping contributes to organize and implement Integrated Coastal Zone Management projects. In order to observe the use of spatial representations and better understand the stakeholder's mapping practices a qualitative methodology is used. The results show that mapping was mostly used to structure and stabilize the actor's network. . Cet article vise à interroger les usages des représentations spatiales dans les projets de Gestion Int...

  10. (Dés)intégration des modèles existants dans l'enseignement de la littérature à des apprenants de L2 ?

    OpenAIRE

    Marcant, Marie-Dominique

    2013-01-01

    Pour citer cet article : Marcant, Marie-Dominique. 2014. (Dés)intégration des modèles existants dans l'enseignement de la littérature à des apprenants de L2 ?. Actes des 16èmes Rencontres Jeunes Chercheurs en Sciences du Langage : Modèles et modélisation dans les sciences du langage (RJC 2013), 66-79. http://hal.archives-ouvertes.fr/hal-00964884

  11. 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…

  12. 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…

  13. 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)

  14. 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...

  15. University-School Partnerships: On the Impact on Students of Summer Schools (for School Students Aged 17-18) Run by Bristol ChemLabs

    Science.gov (United States)

    Shaw, A. J.; Harrison, T. G.; Croker, S. J.; Medley, M.; Sellou, L.; Shallcross, K. L.; Williams, S, J.; Grayson, D. J.; Shallcross, D. E.

    2010-01-01

    Chemistry summer schools for 17-18 year old school students in the UK were run by Bristol ChemLabS, a Centre for Excellence in Teaching and Learning in Chemistry at the University of Bristol. Students attending were all studying Chemistry at post-16 level (A level in the UK) and experienced not only new practical techniques but also lectures on…

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

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Zhiyuan; Zhao, Chun; Huang, Jianping; Leung, Lai-Yung R.; Qian, Yun; Yu, Hongbin; Huang , Lei; Kalashnikova, O.

    2016-05-10

    A fully coupled meteorology-chemistry model (WRF-Chem) has been configured to conduct quasi-global simulation for the 5 years of 2010-2014 and evaluated with multiple observation datasets for first time. The simulation over the transpacific transport region is evaluated using various reanalysis and observational datasets for meteorological fields and aerosol properties. In general, precipitation and winds are well simulated by the model. The simulation 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 outflows of pollutants and dust and the emissions of marine aerosols. The assessment of simulated extinction Angstrom exponent (EAE) indicates that the model generally reproduces the variability of aerosol size distributions. In addition, the vertical profile of aerosol extinction and its seasonality over the Pacific that are dominated by marine aerosols near the surface and the outflow of pollutants and dust above 4 km 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 U.S., the model reproduces 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 transpacific transported dust, sulfate, and nitrate can make significant contribution to surface concentrations over the rural areas of the western U.S., while the peaks of carbonaceous aerosol surface concentrations are dominated by the North American emissions

  17. Modeling Urban Air Quality in the Berlin-Brandenburg Region: Evaluation of a WRF-Chem Setup

    Science.gov (United States)

    Kuik, F.; Churkina, G.; Butler, T. M.; Lauer, A.; Mar, K. A.

    2015-12-01

    Air pollution is the number one environmental cause of premature deaths in Europe. Despite extensive regulations, air pollution remains a challenging issue, especially in urban areas. For studying 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 (incl. black carbon, VOCs as well as mobile measurements of particle size distribution and particle mass). The model setup includes 3 nested domains with horizontal resolutions of 15km, 3km, and 1km, online biogenic emissions using MEGAN 2.0, and anthropogenic emissions from the TNO-MACC-II inventory. This work serves as a basis for future studies on different aspects of air pollution in the Berlin-Brandenburg region, including how heat waves affect emissions of biogenic volatile organic compounds (BVOC) from urban vegetation (summer 2006) and the impact of selected traffic measures on air quality in the Berlin-Brandenburg area (summer 2014). The model represents the meteorology as observed in the region well for both periods. An exception is the heat wave period in 2006, where the temperature simulated with 3km and 1km resolutions is biased low by around 2°C for urban built-up stations. First results of simulations with chemistry show that, on average, WRF-Chem simulates concentrations of O3 well. However, the 8 hr maxima are underestimated, and the minima are overestimated. While NOx daily means are modeled reasonably well for urban stations, they are overestimated for suburban stations. PM10 concentrations are underestimated by the model. The biases and correlation coefficients of simulated O3, NOx, and PM10 in comparison to surface observations do not show improvements for the 1km domain in comparison to the 3km domain. To improve the model performance of the 1km domain we will include an

  18. 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

  19. 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

  20. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Yang Q.; Lee Y.; Gustafson Jr., W. I.; Fast, J. D.; Wang, H.; Easter, R. C.; Morrison, H.; Chapman, E. G.; Spak, S. N.; Mena-Carrasco, M. A.

    2011-12-02

    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

  2. INT (2-(4-Iodophenyl)-3-(4-Nitrophenyl)-5-(Phenyl) Tetrazolium Chloride) Is Toxic to Prokaryote Cells Precluding Its Use with Whole Cells as a Proxy for In Vivo Respiration.

    Science.gov (United States)

    Villegas-Mendoza, Josué; Cajal-Medrano, Ramón; Maske, Helmut

    2015-11-01

    Prokaryote respiration is expected to be responsible for more than half of the community respiration in the ocean, but the lack of a practical method to measure the rate of prokaryote respiration in the open ocean resulted in very few published data leaving the role of organotrophic prokaryotes open to debate. Oxygen consumption rates of oceanic prokaryotes measured with current methods may be biased due to pre-incubation size filtration and long incubation times both of which can change the physiological and taxonomic profile of the sample during the incubation period. In vivo INT reduction has been used in terrestrial samples to estimate respiration rates, and recently, the method was introduced and applied in aquatic ecology. We measured oxygen consumption rates and in vivo INT reduction to formazan in cultures of marine bacterioplankton communities, Vibrio harveyi and the eukaryote Isochrysis galbana. For prokaryotes, we observed a decrease in oxygen consumption rates with increasing INT concentrations between 0.05 and 1 mM. Time series after 0.5 mM INT addition to prokaryote samples showed a burst of in vivo INT reduction to formazan and a rapid decline of oxygen consumption rates to zero within less than an hour. Our data for non-axenic eukaryote cultures suggest poisoning of the eukaryote. Prokaryotes are clearly poisoned by INT on time scales of less than 1 h, invalidating the interpretation of in vivo INT reduction to formazan as a proxy for oxygen consumption rates.

  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. 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.

  5. 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.

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

    International Nuclear Information System (INIS)

    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 2 and H2O2 by the injection of a sufficiently large amount of H2 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 O2 and H2O2 with H2 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 μg/cm2 on the critical component and crack flank surfaces. In order to study and understand the transport, (re-)distribution and deposition behaviour of the noble metals in the reactor coolant circuit and to control the SCC mitigation effectiveness of NobleChem, analytical methods determining the local Pt and Rh

  7. Phase transformation of poled "chem-prep" PZT 95/5-2Nb ceramic under quasi-static loading conditions.

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Moo Yul; Montgomery, Stephen Tedford; Hofer, John H.

    2004-10-01

    Specimens of poled 'chem-prep' PNZT ceramic from batch HF803 were tested under hydrostatic, uniaxial, and constant stress difference loading conditions at three temperatures of -55, 25, and 75 C and pressures up to 500 MPa. The objective of this experimental study was to obtain the electro-mechanical properties of the ceramic and the criteria of FE (Ferroelectric) to AFE (Antiferroelectric) phase transformations so that grain-scale modeling efforts can develop and test models and codes using realistic parameters. The poled ceramic undergoes anisotropic deformation during the transition from a FE to an AFE structure. The lateral strain measured parallel to the poling direction was typically 35 % greater than the strain measured perpendicular to the poling direction. The rates of increase in the phase transformation pressures per temperature changes were practically identical for both unpoled and poled PNZT HF803 specimens. We observed that the retarding effect of temperature on the kinetics of phase transformation appears to be analogous to the effect of shear stress. We also observed that the FE-to-AFE phase transformation occurs in poled ceramic when the normal compressive stress, acting perpendicular to a crystallographic plane about the polar axis, equals the hydrostatic pressure at which the transformation otherwise takes place.

  8. Chem-Prep PZT 95/5 for Neutron Generator Applications: Powder Fractionation Study of Production-Scale Powders

    International Nuclear Information System (INIS)

    The Materials Chemistry Department 1846 has developed a lab-scale chem-prep process for the synthesis of PNZT 95/5, referred to as the ''SP'' process (Sandia Process). This process (TSP) has been successfully transferred to and scaled-up by Department 14192 (Ceramics and Glass Department), producing the larger quantities of PZT powder required to meet the future supply needs of Sandia for neutron generator production. The particle size distributions of TSP powders routinely have been found to contain a large particle size fraction that was absent in development (SP) powders. This SAND report documents experimental studies focused on characterizing these particles and assessing their potential impact on material performance. To characterize these larger particles, fractionation of several TSP powders was performed. The ''large particle size fractions'' obtained were characterized by particle size analysis, SEM, and ICP analysis and incorporated into compacts and sintered. Large particles were found to be very similar in structure and composition as the bulk of the powder. Studies showed that the large-size fractions of the powders behave similarly to the non-fractionated powder with respect to the types of microstructural features once sintered. Powders were also compared that were prepared using different post-synthesis processing (i.e. differences in precipitate drying). Results showed that these powders contained different amounts and sizes of porous inclusions when sintered. How this affects the functional performance of the PZT 95/5 material is the subject of future investigations

  9. Handheld chem/biosensor using extreme conformational changes in designed binding proteins to enhance surface plasmon resonance (SPR)

    Science.gov (United States)

    Lepak, Lori A.; Schnatz, Peter; Bendoym, Igor; Kosciolek, Derek; Koder, Ronald; Crouse, David T.

    2016-05-01

    We present research results centered on development of a highly sensitive handheld chem/biosensor device using a novel class of engineered proteins, designed to undergo extreme conformational changes upon binding their target, which in turn cause extreme changes in refractive index in the protein layer. These proteins are attached to a detector chip with a structured metasurface, to translate the refractive index change into an enhanced shift in surface plasmon resonances (SPR), thereby improving the sensitivity of the overall detector relatively to current commercially available SPR systems. Theoretical calculations have demonstrated the potential of the conformational changes in the engineered proteins to provide the desired change in refractive index. A plasmonic chip with a simple grating metasurface structure was designed to maximize the SPR shift. A prototype chip and a prototype for the overall device housing were fabricated with the inclusion of all other required (commercially available) optical components. The proposed device holds considerable promise as a low-cost, highly sensitive, field-deployable detection system for chemical and biological toxins.

  10. 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.

  11. Periodicity and map for discovery of new ionic liquids

    Institute of Scientific and Technical Information of China (English)

    ZHANG; Suojiang

    2006-01-01

    [1]Trohalaki,S.,Pachter,R.,Drake,G.W.,Hawkins,T.,Quantitative structure-property relationships for melting points and densities of ionic liquids,Energy & Fuels,2005,19:279-284.[2]Holbery,J.D.,Seddon,K.R.,The phase behavior of 1-alkyl-3-methylimidazolium tetrafluoroborates,ionic liquids and ionic liquid crystals,J.Chem.Soc.Dalton Trans.,1999,13:2133-2139.[3]Katritzky,A.R.,Lomaka,A.,Petrukhin,R.et al.,QSPR correlation of the melting point for pyridinium bromides,potential ionic liquids,J.Chem.Inf.Comput.Sci.,2002,42:71-74.[4]Katritzky,A.R.,Jain,R.,Lomaka,A.et al.,Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA program,J.Chem.Inf.Comput.Sci.,2002,42:225-231.[5]Eike,D.M.,Brennecke,J.F.,Maginn,E.J.,Predicting melting points of quaternary ammonium ionic liquids,Green Chemistry,2003,5:323-328.[6]Dupont,J.,Souza,R.F.,Suarez,A.Z.,Ionic liquid (molten salt) phase organometallic catalysis,J.Chem.Rev.,2002,102:3667-3692.[7]Turner,E.A.,Pye,C.C.,Singer,R.D.,Use of ab initio calculations toward the rational design of room temperature ionic liquids,J.Phys.Chem.A,2003,107(13):2277-2288.[8]Morrow,T.I.,Maginn,E.J.,Molecular dynamics study of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate,J.Phys.Chem.B,2002,106:12807-12813.[9]Cadena,C.,Antony,J.L.,Shah,J.K.et al.,Why is CO2 so soluble in imidazolium-based ionic liquids? J.Am.Chem.Soc.,2004,126(16):5300-5308.[10]Liu,Z.,Huang,S.,Wang,W.,A refined force field for molecular simulation of imidazolium-based ionic liquids,J.Phys.Chem.B,2004,108(34):12978-12989.[11]Earle,M.J,Seddon,K.R.,Ionic liquids,green solvents for the future,Pure Appl.Chem.,2000,72(7):1391-1398.[12]Mendeleev on periodicity:I and II,http://www.rod.beavon.clara.net/periodic1.htm[13]Hoffmann,R.,Building bridges between inorganic and organic chemistry,Angew.Chem.Int.Ed.Engl.,1982,21(10):711-800.

  12. Chem Ed Compacts

    Science.gov (United States)

    Wolf, Walter A., Ed.

    1977-01-01

    Presents classroom and laboratory teaching and demonstration ideas, including a demonstration of optical rotation, automatic potentiometric titration, preparation of radioactive lead, and an organic lab practical in library resources. (SL)

  13. 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...

  14. 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…

  15. 人类趋化因子受体1(CMKLR1/hChemR23)转基因小鼠对实验性腹膜炎和牙周炎的炎症抑制效应%Attenuation of experimental peritonitis and periodontitis in human chemokine-like receptor 1 ( CMKLR1 or hChemR23 ) transgenic mice

    Institute of Scientific and Technical Information of China (English)

    高丽; Robert Gyurko; Thomas VanDyke

    2012-01-01

    Objective: To prepare a transgenic mouse model with myeloid-selective expression of human chemokine-like receptor 1 (CMKLRl or hChemR23 ) and investigate the in vivo inflammatory response of the particular transgenic mice in induced-peritonitis and perindontitis. Methods; The full-length hChemR23 cDNA and hCD11b promoters were cloned into pcDNA3 plasmid. Purified transgene (2. 9 kb) was used to make transgenic mice at Boston University Transgenic/Knock out Mouse Core Facility. Copy numbers and mRNA level of hChemR23 transgene in the founders were verified by Custom TaqMan Gene Expression Real-time PCR assay. Hemizygous colonies were amplified by out-breeding hChemR23 transgenic males with wide-type FVB females. Transgenic mice were injected intraperitoneally with 1 mL of zymosan A solution ( 1 g/L in PBS). Peritoneal lavage cells slained with PE-conjugated anti-mouse F4/80 and FITC-conjugated anti-mouse Ly6G were analyzed by FACSort. Then 9-0 silk ligature was tied around the first molar to induce a periotontitis mouse model. The distance of eementoenamel junction to the alveolar bone crest ( CEJ-ABC) was calculated to evaluate the alveolar bone loss. Data were analyzed with student' s t-test and variance analysis. Results: One out of the four Fl founders carried the hChemR23 transgene. hChemR23 transgenic mice had reduced 56% fewer positive labeled polymorpho-nuclear neutrophil (PMNs) in peritonitis abdominal lavage fluid as compared with wide-type littermates. In a ligature-induced peirodontitis mouse model, hChemR23 transgenic mice showed decreased alveolar bone loss as compared with WT littermates ( P < 0. 05 ). Conclusion: The hChemR23 transgenic mice over-expressed the hChemR23 at mRNA level and had reduced inflammation in the acute peritonitis and ligature-induced periodontitis model.%目的:构建髓细胞选择性表达人类趋化因子受体1(chemokine receptor-like 1,CMKLR1或human chemerin receptor 23,hChemR23)的转基因小鼠,检测其在小鼠腹

  16. Development of an integrated chemical weather prediction system for environmental applications at meso to global scales: NMMB/BSC-CHEM

    Science.gov (United States)

    Jorba, O.; Pérez, C.; Karsten, K.; Janjic, Z.; Dabdub, D.; Baldasano, J. M.

    2009-09-01

    forecasting applications in regional or global domains. An emission process allows the coupling of different emission inventories sources such as RETRO, EDGAR and GEIA for the global domain, EMEP for Europe and HERMES for Spain. The photolysis scheme is based on the Fast-J scheme, coupled with physics of each model layer (e.g., aerosols, clouds, absorbers as ozone) and it considers grid-scale clouds from the atmospheric driver. The dry deposition scheme follows the deposition velocity analogy for gases, enabling the calculation of deposition fluxes from airborne concentrations. No cloud-chemistry processes are included in the system yet (no wet deposition, scavenging and aqueous chemistry). The modeling system developments will be presented and first results of the gas-phase chemistry at global scale will be discussed. REFERENCES Janjic, Z.I., and Black, T.L., 2007. An ESMF unified model for a broad range of spatial and temporal scales, Geophysical Research Abstracts, 9, 05025. Pérez, C., Haustein, K., Janjic, Z.I., Jorba, O., Baldasano, J.M., Black, T.L., and Nickovic, S., 2008. An online dust model within the meso to global NMMB: current progress and plans. AGU Fall Meeting, San Francisco, A41K-03, 2008. Damian, V., Sandu, A., Damian, M., Potra, F., and Carmichael, G.R., 2002. The kinetic preprocessor KPP - A software environment for solving chemical kinetics. Comp. Chem. Eng., 26, 1567-1579. Sandu, A., and Sander, R., 2006. Technical note:Simulating chemical systems in Fortran90 and Matlab with the Kinetic PreProcessor KPP-2.1. Atmos. Chem. and Phys., 6, 187-195.

  17. Modelling atmospheric oxidation of 2-aminoethanol (MEA) emitted from post-combustion capture using WRF-Chem.

    Science.gov (United States)

    Karl, M; Svendby, T; Walker, S-E; Velken, A S; Castell, N; Solberg, S

    2015-09-15

    Carbon capture and storage (CCS) is a technological solution that can reduce the amount of carbon dioxide (CO2) emissions from the use of fossil fuel in power plants and other industries. A leading method today is amine based post-combustion capture, in which 2-aminoethanol (MEA) is one of the most studied absorption solvents. In this process, amines are released to the atmosphere through evaporation and entrainment from the CO2 absorber column. Modelling is a key instrument for simulating the atmospheric dispersion and chemical transformation of MEA, and for projections of ground-level air concentrations and deposition rates. In this study, the Weather Research and Forecasting model inline coupled with chemistry, WRF-Chem, was applied to quantify the impact of using a comprehensive MEA photo-oxidation sequence compared to using a simplified MEA scheme. Main discrepancies were found for iminoethanol (roughly doubled in the detailed scheme) and 2-nitro aminoethanol, short MEA-nitramine (reduced by factor of two in the detailed scheme). The study indicates that MEA emissions from a full-scale capture plant can modify regional background levels of isocyanic acid. Predicted atmospheric concentrations of isocyanic acid were however below the limit value of 1 ppbv for ambient exposure. The dependence of the formation of hazardous compounds in the OH-initiated oxidation of MEA on ambient level of nitrogen oxides (NOx) was studied in a scenario without NOx emissions from a refinery area in the vicinity of the capture plant. Hourly MEA-nitramine peak concentrations higher than 40 pg m(-3) did only occur when NOx mixing ratios were above 2 ppbv. Therefore, the spatial variability and temporal variability of levels of OH and NOx need to be taken into account in the health risk assessment. The health risk due to direct emissions of nitrosamines and nitramines from full-scale CO2 capture should be investigated in future studies. PMID:25958366

  18. Upper troposphere and stratosphere distribution of hydrocarbon species in ACE-FTS measurements and GEOS-Chem simulations

    Science.gov (United States)

    Koo, Ja-Ho; Walker, Kaley A.; Jones, Dylan B. A.; Jones, Ashley; Sheese, Patrick E.; Boone, Chris D.; Bernath, Peter F.; Manney, Gloria L.

    2016-04-01

    Measurements of carbon-containing species, referred to herein as "hydrocarbons", are important components needed for describing and understanding the influence of natural and anthropogenic emissions on atmospheric chemistry. Analysis of the global pattern of hydrocarbons contributes to our understanding of the influence of regional and seasonal variation in air pollution and natural fire events. The Atmospheric Chemistry Experiment Fourier Transform Spectrometer (ACE-FTS) has monitored trace gases in the upper troposphere and stratosphere based on solar occultation measurements for more than ten years. In this study, we investigate the global pattern of seven "hydrocarbon" species (CO, C2H6, C2H2, HCN, H2CO, CH3OH, and HCOOH) and OCS using the ACE-FTS version 3.5 dataset from 2004 to 2013. All hydrocarbons show strong seasonal variation and regional differences, but the detailed pattern differs according to the speciation of the hydrocarbons. For example, in the Northern Hemisphere, CO, C2H6, and C2H2 show the highest mixing ratios in winter, but high CH3OH and HCOOH appear in summer. In the Southern hemisphere, H2CO, HCN, and HCOOH show high mixing ratios in springtime. These patterns indicate the impact of different emission sources including fuel combustion, wildfire emission, and chemical production. By calculating correlations with CO, these results can provide useful information to characterize each hydrocarbon emission. The ACE-FTS measurements have also been compared with GEOS-Chem output to examine the model performance and spatiotemporal patterns in the simulations.

  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. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    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.

  2. Dust-induced radiative feedbacks in north China: A dust storm episode modeling study using WRF-Chem

    Science.gov (United States)

    Liu, Lixia; Huang, Xin; Ding, Aijun; Fu, Congbin

    2016-03-01

    Radiative forcing of dust aerosol and the radiative feedbacks on the planetary boundary layer (PBL) in North China during a typical Asian dust storm in the early April of 2011 was investigated by an online coupled meteorology-chemistry-aerosol model WRF-Chem. Dust-induced daily mean radiative forcing (RF) at the ground surface and in the atmosphere were estimated to be -21.1 W m-2 and 12.7 W m-2, respectively, over Gobi desert, and -13.1 W m-2 and 4.8 W m-2, respectively, in downwind region over the North China Plain (NCP). Comparatively, radiative perturbation on short-wave radiation was approximately twice that on long-wave radiation in magnitude. In the daytime, when solar radiation dominated, the surface cooling and atmospheric heating due to dust increased PBL stability, leading to reductions of PBL height (PBLH) about 90 m and decreases in wind speed up to 0.4 m s-1. On the contrary, the radiative forcing in terrestrial radiation caused an opposite response at night, especially in the downwind region. Although dust emission was repressed by weakened wind speed during daytime, the elevated PBLH along with larger deflation at night lifted more dust particles to higher altitude (by up to 75 m in average), which prolonged dust residence time in the atmosphere and further intensified dust loading in downwind areas. Taking dust radiative feedbacks into consideration notably narrowed gaps between model-predicted air temperature vertical profiles with corresponding observations, suggesting a significant importance of dust-radiation interaction in PBL meteorology during dust storms.

  3. 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.

  4. Vers des centrales inertielles compactes basées sur des nanojauges piezorésistives : problématique de co-intégration

    OpenAIRE

    Deimerly, Yannick

    2013-01-01

    This thesis was carried out in an industrial context of strong competition in connection with miniature silicon sensors for the huge so-called “consumer” market, where the “Smartphone” is the killer application; its increasing functionality creates a need for the so-called ‘10-axis' inertial multi-sensors (3-axis accelerometer, 3-axis magnetometer, 3-axis gyro sensor and pressure). Similarly to integrated circuits, cost constraints on such sensors translate into a requirement in terms of inte...

  5. Comparaison de populations de carpe commune (Cyprinus carpio à taille commerciale : intérêt d'une approche globale

    Directory of Open Access Journals (Sweden)

    PEREIRA V.

    1999-07-01

    Une discrimination géographique des populations est possible mais elle repose sur une approche globale intégrant l'ensemble des paramètres. Les différences semblent essentiellement liées aux conditions environnementales et permettent de distinguer les lots issus des régions où l'élevage est plus intensif et traditionnellement centré sur la carpe (Dombes, Forez, Lorraine et les lots correspondant à un élevage plus extensif et davantage orienté vers le marché du repeuplement (Allier, Brenne, Poitou-Charentes.

  6. The Odda System: Integration of Conventional Programming and Artificial Intelligence Le système ODDA : intégration de programmation classique et d'intelligence artificielle

    Directory of Open Access Journals (Sweden)

    Cayeux E.

    2006-11-01

    Full Text Available The ODDA system (Offshore Directional Drilling Advisor is an example of how numerical packages, a relational database, graphical interfaces and knowledge bases can be integrated into an industrial application. Le système ODDA (Offshore Directional Drilling Advisor est un exemple illustrant la façon dont des progiciels numériques, une base de données relationnelle, des interfaces graphiques et des bases de connaissances peuvent être intégrés dans une application industrielle.

  7. Etude et mise au point de composants magnétiques multicouches pour intégration en électronique de puissance

    OpenAIRE

    Brun, Edouard,

    2014-01-01

    Ces dernières années, les besoins en électronique de puissance s’orientent vers la miniaturisation globale des cartes électroniques, parallèlement à une augmentation des puissances de travail. C’est dans ce contexte que s’inscrivent les travaux de cette thèse, principalement axée sur l’élaboration, l’amélioration des performances et l’intégration de composants passifs (inductances, transformateurs…) en électronique de puissance.Les matériaux choisis pour remplir les fonctions magnétiques de c...

  8. The Int7G24A variant of transforming growth factor-beta receptor type I is a risk factor for colorectal cancer in the male Spanish population: a case-control study

    International Nuclear Information System (INIS)

    The Int7G24A variant of transforming growth factor-beta receptor type I (TGFBR1) has been shown to increase the risk for kidney, ovarian, bladder, lung and breast cancers. Its role in colorectal cancer (CRC) has not been established. The aims of this study were to assess the association of TGFBR1*Int7G24A variant with CRC occurrence, patient age, gender, tumour location and stage. We performed a case-control study with 504 cases of sporadic CRC; and 504 non-cancerous age, gender and ethnically matched controls. Genotyping analysis was performed using allelic discrimination assay by real time PCR. The Int7G24A variant was associated with increased CRC incidence in an additive model of inheritance (P for trend = 0.005). No significant differences were found between Int7G24A genotypes and tumour location or stage. Interestingly, the association of the Int7G24A variant with CRC risk was significant in men (odds ratio 4.10 with 95% confidence intervals 1.41-11.85 for homozygous individuals; P for trend = 0.00023), but not in women. We also observed an increase in susceptibility to CRC for individuals aged less than 70 years. Our data suggest that the Int7G24A variant represents a risk factor for CRC in the male Spanish population

  9. 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

  10. Elucidating the Structure of Sugars: MW Spectroscopy Combined with Ultrafast UV Laser Vaporization

    Science.gov (United States)

    Cocinero, Emilio J.; Ecija, Patricia; Basterretxea, Francisco J.; Fernandez, Jose A.; Castano, Fernando; Lesarri, Alberto; Grabow, Jens-Uwe; Cimas, Alvaro

    2013-06-01

    Carbohydrates are one of the most versatile biochemicalbuilding blocks, widely acting in energetic, structural or recognition processes. Even the small monosaccharides display unique structural and conformational freedom and may coexist in many open-chain or cyclic forms. We recently initiated the investigation of a series of monosaccharides using a combination of ultrafast laser vaporization and microwave spectroscopy in supersonic jet expansions. We present several structural studies on carbohydrates of aldoses and ketoses of five and six carbon sugars vaporized by UV ultrafast laser vaporization and stabilized in a jet expansion. The experimental evidence confirms that sugars exhibits a α-/β-pyranose conformation (6-membered ring), sharply contrasting with the furanose form (5-membered ring) found in the nature (as component of RNA, sucrose). In addition, thanks to the use of enriched samples, we have experimentally determined the substitution and effective structures. Finally, the structure of several monosaccharides was compared and common structural patterns of their conformational landscape will be showed. E. J. Cocinero, A. Lesarri, P. écija, F. J. Basterretxea, J. U. Grabow, J. A. Fernández and F. Castaño Angew. Chem. Int. Ed. 51, 3119-3124, 2012. E. J. Cocinero, A. Lesarri, P. écija, Á. Cimas, B. G. Davis, F. J. Basterretxea, J. A. Fernández and F. Castaño J. Am. Chem. Soc. 135, 2845-2852, 2013.

  11. Structure determination of ultra dense magnesium borohydride: A first-principles study

    Science.gov (United States)

    Fan, Jing; Duan, Defang; Jin, Xilian; Bao, Kuo; Liu, Bingbing; Cui, Tian

    2013-06-01

    Magnesium borohydride (Mg(BH4)2) is one of the potential hydrogen storage materials. Recently, two experiments [Y. Filinchuk, B. Richter, T. R. Jensen, V. Dmitriev, D. Chernyshov, and H. Hagemann, Angew. Chem., Int. Ed. 50, 11162 (2011);, 10.1002/anie.201100675 L. George, V. Drozd, and S. K. Saxena, J. Phys. Chem. C 113, 486 (2009), 10.1021/jp807842t] found that α-Mg(BH4)2 can irreversibly be transformed to an ultra dense δ-Mg(BH4)2 under high pressure. Its volumetric hydrogen content at ambient pressure (147 g/cm3) exceeds twice of DOE's (U.S. Department of Energy) target (70 g/cm3) and that of α-Mg(BH4)2 (117 g/cm3) by 20%. In this study, the experimentally proposed P42nm structure of δ-phase has been found to be dynamically unstable. A new Fddd structure has been reported as a good candidate of δ-phase instead. Its enthalpy from 0 to 12 GPa is much lower than P42nm structure and the simulated X-ray diffraction spectrum is in satisfied agreement with previous experiments. In addition, the previously proposed P-3m1 structure, which is denser than Fddd, is found to be a candidate of ɛ-phase due to the agreement of Raman shifts.

  12. Raman scattering with strongly coupled vibron-polaritons

    Science.gov (United States)

    Strashko, Artem; Keeling, Jonathan

    2016-08-01

    Strong coupling between cavity photons and molecular vibrations can lead to the formation of vibron-polaritons. In a recent experiment with PVAc molecules in a metal-metal microcavity [Shalabney et al., Angew. Chem., Int. Ed. 54, 7971 (2015), 10.1002/anie.201502979], such a coupling was observed to enhance the Raman scattering probability by several orders of magnitude. Inspired by this, we theoretically analyze the effect of strong photon-vibron coupling on the Raman scattering amplitude of organic molecules. This problem has recently been addressed by del Pino, Feist, and Garcia-Vidal [J. Phys. Chem. C 119, 29132 (2015), 10.1021/acs.jpcc.5b11654] using exact numerics for a small number of molecules. In this paper we derive compact analytic results for any number of molecules, also including the ultrastrong-coupling regime. Our calculations predict a division of the Raman signal into upper and lower polariton modes, with some enhancement to the lower polariton Raman amplitude due to the mode softening under strong coupling.

  13. 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

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

    Directory of Open Access Journals (Sweden)

    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

  15. 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%.

  16. 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.

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

    Directory of Open Access Journals (Sweden)

    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. 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

  19. 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.

  20. 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

  1. Validating the WRF-Chem model for wind energy applications using High Resolution Doppler Lidar data from a Utah 2012 field campaign

    Science.gov (United States)

    Mitchell, M. J.; Pichugina, Y. L.; Banta, R. M.

    2015-12-01

    Models are important tools for assessing potential of wind energy sites, but the accuracy of these projections has not been properly validated. In this study, High Resolution Doppler Lidar (HRDL) data obtained with high temporal and spatial resolution at heights of modern turbine rotors were compared to output from the WRF-chem model in order to help improve the performance of the model in producing accurate wind forecasts for the industry. HRDL data were collected from January 23-March 1, 2012 during the Uintah Basin Winter Ozone Study (UBWOS) field campaign. A model validation method was based on the qualitative comparison of the wind field images, time-series analysis and statistical analysis of the observed and modeled wind speed and direction, both for case studies and for the whole experiment. To compare the WRF-chem model output to the HRDL observations, the model heights and forecast times were interpolated to match the observed times and heights. Then, time-height cross-sections of the HRDL and WRF-Chem wind speed and directions were plotted to select case studies. Cross-sections of the differences between the observed and forecasted wind speed and directions were also plotted to visually analyze the model performance in different wind flow conditions. A statistical analysis includes the calculation of vertical profiles and time series of bias, correlation coefficient, root mean squared error, and coefficient of determination between two datasets. The results from this analysis reveals where and when the model typically struggles in forecasting winds at heights of modern turbine rotors so that in the future the model can be improved for the industry.

  2. WRF-Chem simulations of a typical pre-monsoon dust storm in northern India: influences on aerosol optical properties and radiation budget

    Directory of Open Access Journals (Sweden)

    R. Kumar

    2013-08-01

    Full Text Available The impact of a typical pre-monsoon season (April–June dust storm event on the regional aerosol optical properties and radiation budget in northern India is analyzed. The dust storm event lasted from 17 to 22 April 2010 and the WRF-Chem model estimated total dust emissions of 7.5 Tg over the model domain. Both in situ (AERONET and satellite observations show significant increase (>50% in local to regional scale aerosol optical depth (AOD and decrease (>70% in the Angström exponent (α during this period. Amongst the AERONET sites in this region, Kanpur was influenced the most where the AOD reached up to 2.1 and the α decreased to −0.09 during the dust storm period. The WRF-Chem model reproduced the spatial and temporal distributions of dust plumes and aerosol optical properties but generally underestimated the AOD. The average MODIS and WRF-Chem AOD (550 nm values in high dust laden region are estimated as 0.80 ± 0.30 and 0.68 ± 0.28, respectively. Model results show that dust particles cool the surface and the top of the atmosphere, and warm the atmosphere. The regionally averaged radiative perturbation due to dust aerosols is estimated as −2.0 ± 3.0 W m−2 at the top of the atmosphere, 2.3 ± 1.8 W m−2 in the atmosphere and −4.4 ± 3.1 W m−2 at the surface. The impact of these radiative perturbations on the surface energy budget is estimated to be small on a regional scale but significant locally.

  3. L'énergie: facteur d'intégration en Amérique du sud ? (Axe IX, Symposium 37)

    OpenAIRE

    Schausteck Le Prioux, Bruna

    2010-01-01

    L'énergie est une question stratégique pour toutes les nations et est la clé pour le développement économique et social. La question énergétique a été cruciale pour l'interdépendance et la coopération en Amérique du sud, donnant lieu à plusieurs interconnexions électriques depuis les années 1970 et gazières depuis les années 1990. Cependant, depuis quelques années, l'énergie ne semble plus accomplir son rôle intégrateur dans le sous-continent. Les épisodes de la non-exportation de gaz argenti...

  4. Intégration à TRNSYS du noyau de CODYRUN, code de simulation thermo-aéraulique de bâtiments : le Type 59

    OpenAIRE

    Bastide, Alain; Boyer, Harry; Lauret, Philippe; Lucas, Franck; Garde, Francois; Garde, François

    2001-01-01

    National audience Ce papier traite de l'intégration à l'environnement TRNSYS du noyau de calcul d'un modèle développé depuis une dizaine d'années à l'Université de la Réunion, développement entrepris initialement en partenariat avec le CETHIL de l'INSA de Lyon. Il part du constat d'une segmentation des utilisateurs-développeurs en thermique des bâtiments, partagés entre un groupe sous environnement TRNSYS (type19 et 56 principalement) et l'autre mettant en œuvre des codes spécifiques (ESP,...

  5. Stephen Kalberg, Les valeurs, les idées et les intérêts. Introduction à la sociologie de Max Weber

    OpenAIRE

    Belghanem, Ali

    2012-01-01

    Mal lue, mal traduite, souvent située par rapport à des dichotomies qu’elle a largement contribué à dépasser, l’œuvre de Max Weber connaît un regain d’intérêt. Après La sociologie historique et comparée de Max Weber (Paris, Éd. La Découverte, 2002), on peut désormais lire en français le deuxième livre que Stephen Kalberg, spécialiste internationalement reconnu de Max Weber, consacre à la revisite de l’œuvre de ce dernier. La préface du livre, signée par Alain Caillé et Philippe Chanial, assig...

  6. Professionnalisation et développement professionnel des enseignants dans un contexte d’intégration des TICE : le cas du Québec

    OpenAIRE

    Karsenti, Thierry; Grégoire, Pascal

    2015-01-01

    Contexte La question de la professionnalisation et du développement professionnel des formateurs universitaires du Québec dans un contexte d’intégration des TICE revêt plusieurs défis. En effet, même si les formateurs universitaires forment des enseignants du primaire et du secondaire aux TICE, de même qu’aux usages pédagogiques des TICE auprès des élèves, ils ne sont, eux, pas tenus d’être formés dans ce domaine. Autrement dit, dans les neuf universités du Québec qui forment de futurs maître...

  7. L'évolution de la théorie des contrats incomplets face à la dé-intégration verticale

    OpenAIRE

    Olivier Sautel

    2007-01-01

    L’objet de cet article consiste à éclairer les renouvellements de la théorie des Contrats Incomplets (TCI) initiée par Hart et Moore (1990) face au mouvement de dé-intégration verticale qui marque les structures industrielles. En effet, il s’opère une redéfinition progressive du rôle de la propriété des actifs au sein de cette théorie de la firme. La propriété des actifs n’est plus considérée comme l’instrument nécessaire et suffisant de la gestion des incitations. Au-delà de la possession ju...

  8. Le règlement intérieur : un garde-fou nécessaire ? Le cas d'une entreprise sociale pour l'habitat

    OpenAIRE

    Emilie Maillart

    2011-01-01

    L'aspect juridique est omniprésent dans la gestion des ressources humaines d'une entreprise. Il faut quotidiennement composer avec les obligations légales qui incombent aux entreprises de droits privées. Ce mémoire a pour but de présenter le règlement intérieur, non pas comme un outil juridique, mais comme un outil de gestion des ressources humaines à la disposition de l'employeur. Il s'agit de mettre en évidence le fait que l'évolution de la réglementation du travail en France a favorisé la ...

  9. COST-STIC Cartes Orientées Services Transactionnels et Systèmes Transactionnels Intégrant des Cartes

    OpenAIRE

    Lecomte, Sylvain

    1998-01-01

    Le domaine d'application des cartes à microprocesseur est de plus en plus vaste (le secteur monétaire, la téléphonie, la santé). Dorénavant, la carte s'intègre dans des systèmes distribués (paiement sur Internet, téléphonie mobile). Ainsi, malgré l'apparition de nouvelles cartes utilisant des langages de programmation répandus (comme Java pour la JavaCard), le développement des applications carte, dans un milieu distribué et très sujet aux pannes, se révèle de plus en plus complexe. Le modèle...

  10. Technologies informatiques à l'école primaire. De la modernité réformatrice à l'intégration pédagogique innovante.

    OpenAIRE

    Béziat, Jacques

    2003-01-01

    Après avoir posé le cadre lié à l'intégration des TIC à l'école, cette thèse fait une analyse des discours des enseignants d'école primaire qui se servent des TIC dans leur classe. Cette analyse porte sur des articles dans la presse professionnelle, des sites web scolaires et un travail d'enquête. Cette analyse est faite sur une période allant de 1970 à 2002, période d'émergence des TIC à l'école. Entre autre, il en ressort que, même si les enseignants ont souvent une pratique innovante audac...

  11. La modélisation de l’immunité des circuits intégrés au-delà de 1 GHz

    OpenAIRE

    Op 'T Land, Sjoerd

    2014-01-01

    La compatibilité électromagnétique (CEM) est l'aptitude des produits électroniques à coexister au niveau électromagnétique. Dans la pratique, c'est une tâche très complexe que de concevoir des produits compatibles. L'arme permettant de concevoir des produits bon-du-premier-coup est la modélisation. Cette thèse étudie l'utilité et la faisabilité de la modélisation de l'immunité des circuits intégrés (CI) au-delà de 1 GHz. Si les pistes des circuits imprimés déterminent l'immunité rayonnée de c...

  12. L’utilisation de l’hydrolyse enzymatique pour la production de nanocellulose dans une stratégie de bioraffinage forestier intégré

    OpenAIRE

    Bombeck, Pierre-Louis; Hebert, Jacques; Richel, Aurore

    2016-01-01

    Introduction. Dans un monde qui cherche à se défaire de sa dépendance à la pétrochimie, le concept de bioraffinage de la biomasse forestière est de plus en plus étudié. Dans une recherche de valorisation maximale des composants de cette biomasse, la transformation de fibres de cellulose en nanocellulose séduit de plus en plus l’industrie papetière par sa haute valeur ajoutée. Littérature. Le concept de bioraffinage forestier intégré vise l’adaptation des usines de pâte à papier en bioraffi...

  13. Un modèle intégrateur du capital-client de la marque : une perspective psycho-cognitive

    OpenAIRE

    Czellar, Sandor; Denis, Jean-Emile

    2001-01-01

    L'approche psycho-cognitive du capital-client est exposée après avoir examiné les différents courants de recherche sur la valeur de la marque. Celle-ci constitue actuellement le paradigme dominant. Sur la base des travaux antérieurs, un modèle intégrateur des antécédents et des conséquences du capital-client est proposé. Ce modèle englobe l'ensemble du processus de création du capital-client, de la conception d'une stratégie marketing jusqu'aux conséquences à long terme du capital-client. La ...

  14. Intéractions et autres processus physico-chimiques entre le chlore et les matrices cimentaires : rapport de recherche post-doctoral

    OpenAIRE

    BARBERON, Fabien; LABORATOIRE CENTRAL DES PONTS ET CHAUSSEES - LCPC

    2004-01-01

    La durabilité des ouvrages a toujours été un souci majeur du génie civil. En particulier, les ouvrages situés dans des zones climatiques agressives (côtes maritimes, montage etc.) subissent des agressions permanentes ou périodiques. Parmi les différents types d'agressions, la dégradation par le chlore, qui nous intéresse ici, suit un autre processus particulier. L'ion chlorure, présent naturellement dans l'eau ou les sols, pénètre dans le matériau par l'intermédiaire des pores. Au court du te...

  15. 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.

  16. 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

  17. 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

  18. CH4 and CO distributions over tropical fires during October 2006 as observed by the Aura TES satellite instrument and modeled by GEOS-Chem

    Directory of Open Access Journals (Sweden)

    J. Worden

    2013-04-01

    Full Text Available 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

  19. CH4 and CO distributions over tropical fires as observed by the Aura TES satellite instrument and modeled by GEOS-Chem

    Directory of Open Access Journals (Sweden)

    M. Lee

    2012-10-01

    Full Text Available 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

  20. 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

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

    International Nuclear Information System (INIS)

    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

  2. Pre-flight calibration and initial data processing for the ChemCam laser-induced breakdown spectroscopy instrument on the Mars Science Laboratory rover

    International Nuclear Information System (INIS)

    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

  3. 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

  4. 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.

  5. 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

  6. University-School Partnerships: on the impact on students of Summer Schools (for school students aged 17-18) run by Bristol ChemLabS

    OpenAIRE

    Grayson, David

    2010-01-01

    PUBLISHED Chemistry summer schools for 17-18 year old school students in the UK were run by Bristol ChemLabS, a Centre for Excellence in Teaching and Learning in Chemistry at the University of Bristol. Students attending were all studying Chemistry at post-16 level (A level in the UK) and experienced not only new practical techniques but also lectures on cutting-edge science as well as interacting with postgraduate role models. The students completed pre and post summer scho...

  7. La collaboration entre les enseignants, les parents et les spécialistes portant sur des élèves ayant des besoins particuliers dans un contexte d'intégration scolaire

    OpenAIRE

    Razzano, Gelsomina; Ramel, Serge

    2012-01-01

    Intégration scolaire et collaboration sont les thèmes principaux de cette étude. Ces deux notions sont réunies afin de définir quelle peut être l’influence de la collaboration dans un contexte donné, celui de l’intégration. Pour l’intégration, on peut dire qu’avoir dans sa classe un élève différent peut être riche de sens. Aussi bien pour l’élève en question (qui peut ainsi vivre sa vie comme les autres) que pour le reste de la classe. L’école est un lieu où l’on apprend à se connaître,...

  8. 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

  9. Variabilité chimique et intérêt économique des huiles essentielles de deux menthes sauvages : Mentha pulegium (Fliou) et Mentha rotundifolia (Domrane) de l’ouest algérien.

    OpenAIRE

    TAALBI, Amina

    2016-01-01

    Notre travail s’est basé principalement sur une étude de la variabilité chimique et l’intérêt économique des huiles essentielles de deux menthes sauvages de l’ouest algérien: Mentha pulegium et Mentha rotundifolia. Ces deux menthes, largement répandue en Algérie, de la famille des Lamiaceae sont connus dans le monde pour leurs propriétés thérapeutiques (antiseptique, antinévralgique, analgésique…) et l’intérêt économique de leurs huiles essentielles....

  10. Enjeux des abonnements électroniques pour les centres de documentation d'aujourd'hui. Etude de cas : Intérêt des abonnements électroniques pour le CNDR SP

    OpenAIRE

    Colin, Marie

    2013-01-01

    Le CNDR SP est un centre de ressources spécialisées dans les soins palliatifs, le deuil, la fin de vie... Le service information-documentation du centre s'interroge sur l'intérêt des abonnements électroniques aux revues pour le Centre. Pour identifier s'il y a un intérêt, nous allons analyser en premier lieu l'existant, ensuite nous analyserons les besoins, et enfin, nous analyserons les offres tarifaires des différents acteurs. Ainsi, nous verrons que le mode d'abonnement qui convient le mie...

  11. 高度耐腐蚀、耐温、耐磨、高韧性重防腐蚀涂料ChemLINE 784%A High Degree of Corrosion Resistance, Temperature Resistance, Wear Resistance, High Toughness Heavy Duty Coatings: ChemLINE 784

    Institute of Scientific and Technical Information of China (English)

    范东亮; 陆士平; 陈家麟; 王天堂

    2009-01-01

    Faced with the complexity of the corrosive medium and harsh corrosive environment, the commonly available rosins, coatings, rubber, stainless steel corrosion resistant materials and other traditional materials have some limitations. This article introduced ChemLINE 784, a kind of high degree of corrosion resistance, temperature resistance, wear resistance, high toughness heavy duty coating. ChemLINE 784 made up the shortcomings of the traditional corrosion resistance materials, provided a good, reliable, long-term technology solutions for our corrosion resistance field.%面对复杂的腐蚀介质和苛刻的腐蚀环境,国内现有常用的树脂、涂料、橡胶、不锈钢等传统防腐蚀材料都存在一定的局限性.本文介绍一种具有高度耐腐蚀、耐温、耐磨,高韧性、环保、长效等诸多优点的重防腐蚀涂料ChemLINE 784,弥补了传统耐蚀材料的不足,为我国的防腐蚀材料领域提供了一种优异、可靠、长效的技术解决方案.

  12. 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

  13. 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

  14. 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.

  15. 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

  16. S’exercer à l’empathie : une expérience pédagogique en design d’intérieur

    Directory of Open Access Journals (Sweden)

    Rabah Bousbaci

    2010-11-01

    Full Text Available All professions have obligations to the public they serve, i.e.: the patient for physicians, psychoa- nalysts, or nurses; the client for lawyers; the consumer for managers; etc. The user or occupant of the built environment is the intended public of interior design services. How do interior design students learn to imagine the occupants of the built environments they design? The concept of empathy, commonly defined as the capacity of identification with and understanding of another’s situation, feelings, and motives, is particularly suitable to explore this attitude. This paper has two parts. The first one presents an interior design academic exercise where students learn to imagine the occupants of their design project by using a methodological tool called an “ethical compass”. The compass is composed of three poles, which remind the three fundamental rela- tions in the human condition as they were considered in the Stoic tradition: man’s relation to oneself, to others, and to nature. In the second part, the paper outlines several theoretical elements, which help to understand, to strengthen, and eventually to make progress about some of the conceptual bases that underline this approach. Mainly, it outlines important ethical theories and specific approaches to the concept of empathy.RÉSUMÉLes professionnels ont par définition un public bénéficiaire de leurs services : le patient pour le médecin, le psychologue ou l’infirmière ; le client pour l’avocat ; le consommateur pour le ges- tionnaire d’une entreprise commerciale ; etc. L’usager ou l’habitant du cadre bâti constitue un des destinataires des services professionnels du designer d’intérieur. De quelle manière peut-on apprendre aux étudiants/futurs professionnels du design d’intérieur à se mettre à la place de l’usager/habitant des espaces qu’ils conçoivent ? Le concept de l’empathie, communément décrit comme la capacité de se mettre à la place

  17. Revenir sur ses pas. Le pèlerinage à Chalma (Mexique et l’intégration d’un ethnologue « porteur »

    Directory of Open Access Journals (Sweden)

    Miguel Ángel Rodríguez Lizana

    2009-03-01

    Full Text Available Revenir sur ses pas. Le pèlerinage à Chalma (Mexique et l’intégration d’un ethnologue « porteur ». La plupart des études ethnologiques du pèlerinage se focalisent sur le point de vue des dévots qui font le parcours pour aller à la rencontre d’un saint, d’un dieu, etc. Or, à Milpa Alta, c’est la Vierge sous la forme d’une statue qui est supposée faire le pèlerinage en allant à la rencontre du Seigneur de Chalma. Pour essayer de saisir la logique des comportements dans l’espace et dans le social, j’ai participé à trois reprises au pèlerinage et j’ai réalisé un film. Ces moments précis de l’enquête ont contribué à définir mon expérience ethnographique et notamment mon intégration dans le village. En effet, lors des entretiens, mes interlocuteurs parlaient du pèlerinage comme d’une activité qui n’est pas transmissible par la description verbalisée mais uniquement par la réalisation concrète du parcours pèlerin. Autrement dit, pour comprendre certaines séquences rituelles du pèlerinage, il fallait y participer personnellement. Je reviens ici sur les étapes de mon intégration qui ont permis que j’accède au déploiement de la hiérarchie sociale, au rapport entre les vivants et les morts, au mouvement structurel qui anime le village de Milpa Alta vers l’extérieur.Retracing one’s steps. The pilgrimage to Chalma (Mexico and the integration of a “bearer” ethnologist. Most ethnological studies of pilgrimage focus on the point of view of the pilgrims who make the journey to visit a saint, a god, etc. But in Milpa Alta, it is the Virgin in the form of a statue who is supposed to do the pilgrimage by going to meet the Lord of Chalma. I took part in the pilgrimage three times and made a film, in an attempt to understand the logic of behaviours on both the spatial and social levels. These precise moments of the survey played a part in defining my ethnographic experience and, in particular

  18. Modeling of Soil Erosion by IntErO model: The Case Study of the Novsicki Potok Watershed, of the Prokletije high mountains of Montenegro

    Science.gov (United States)

    Spalevic, Velibor; Al-Turki, Ali M.; Barovic, Goran; Leandro Naves Silva, Marx; Djurovic, Nevenka; Soares Souza, Walisson; Veloso Gomes Batista, Pedro; Curovic, Milic

    2016-04-01

    The application of soil conservation programs to combat erosion and sedimentation are significantly contributing to the protection of the natural resources. Watershed management practices include the assessment of Physical-Geographical, Climate, Geological, Pedological characteristics, including the analysis of Land Use of the regions concerned. The policy makers are increasingly looking for the different land uses and climatic scenarios that can be used for valuable projections for watershed management. To increase knowledge about those processes, use of hydrological and soil erosion models is needed and that is allowing quantification of soil redistribution and sediment productions. We focused on soil erosion processes in one of Northern Montenegrin mountain watersheds, the Novsicki Potok Watershed of the Polimlje River Basin, using modeling techniques: the IntErO model for calculation of runoff and soil loss. The model outcomes were validated through measurements of lake sediment deposition at the Potpec hydropower plant dam. Our findings indicate a medium potential of soil erosion risk. With 464 m³ yr‑1 of annual sediment yield, corresponding to an area-specific sediment yield of 270 m³km-2 yr‑1, the Novsicki Potok drainage basin belongs to the Montenegrin basins with the medium sediment discharge; according to the erosion type, it is surface erosion. The value of the Z coefficient was calculated on 0.403, what indicates that the river basin belongs to 3rd destruction category (of five). Our results suggest that the calculated peak discharge from the river basin was 82 m3s-1 for the incidence of 100 years. According to our analysis there is a possibility for large flood waves to appear in the studied river basin. With this research we, to some extent, improved the knowledge on the status of sediment yield and runoff of the river basins of Montenegro, where the map of Soil erosion is still not prepared. The IntErO model we used in this study is relatively

  19. Modeling of Soil Erosion by IntErO model: The Case Study of the Novsicki Potok Watershed, of the Prokletije high mountains of Montenegro

    Science.gov (United States)

    Spalevic, Velibor; Al-Turki, Ali M.; Barovic, Goran; Leandro Naves Silva, Marx; Djurovic, Nevenka; Soares Souza, Walisson; Veloso Gomes Batista, Pedro; Curovic, Milic

    2016-04-01

    The application of soil conservation programs to combat erosion and sedimentation are significantly contributing to the protection of the natural resources. Watershed management practices include the assessment of Physical-Geographical, Climate, Geological, Pedological characteristics, including the analysis of Land Use of the regions concerned. The policy makers are increasingly looking for the different land uses and climatic scenarios that can be used for valuable projections for watershed management. To increase knowledge about those processes, use of hydrological and soil erosion models is needed and that is allowing quantification of soil redistribution and sediment productions. We focused on soil erosion processes in one of Northern Montenegrin mountain watersheds, the Novsicki Potok Watershed of the Polimlje River Basin, using modeling techniques: the IntErO model for calculation of runoff and soil loss. The model outcomes were validated through measurements of lake sediment deposition at the Potpec hydropower plant dam. Our findings indicate a medium potential of soil erosion risk. With 464 m³ yr-1 of annual sediment yield, corresponding to an area-specific sediment yield of 270 m³km-2 yr-1, the Novsicki Potok drainage basin belongs to the Montenegrin basins with the medium sediment discharge; according to the erosion type, it is surface erosion. The value of the Z coefficient was calculated on 0.403, what indicates that the river basin belongs to 3rd destruction category (of five). Our results suggest that the calculated peak discharge from the river basin was 82 m3s-1 for the incidence of 100 years. According to our analysis there is a possibility for large flood waves to appear in the studied river basin. With this research we, to some extent, improved the knowledge on the status of sediment yield and runoff of the river basins of Montenegro, where the map of Soil erosion is still not prepared. The IntErO model we used in this study is relatively

  20. Le nouveau Xinjiang : intégration et recompositions territoriales d’une périphérie chinoise

    Directory of Open Access Journals (Sweden)

    Alain Cariou

    2009-06-01

    Full Text Available Le Xinjiang est généralement présenté comme l’archétype de la périphérie chinoise en raison de son enclavement, de son retard de développement et de son peuplement constitué de minorités nationales. Pourtant, depuis peu, cette périphérie présente le paradoxe d’un développement accéléré qui la singularise des autres provinces intérieures de la Chine par son premier rand pour son IDH et son PIB. Cette évolution s’explique par son rôle géostratégique dû à sa richesse en ressources naturelles et à sa position frontalière ce qui lui confère la fonction de « tête de pont » commerciale de la Chine en Asie centrale. L’achèvement du réseau routier et ferroviaire transcontinental porteur de migrations Han participe de la politique nationale de sécurisation et d’intégration économique et culturelle du Xinjiang ce que traduit le rapide déclin des minorités nationales.This paper analyses recent geographic change in the Xinjiang Uygur Autonomous Region. Xinjiang plays a geostratégic role in China due to abundance of natural resources such as oil, gas an coal but also for its particular geographic location in the heartland of Central Asia. The area gives to China an high potentiel for trade with the newly independent Central Asian republics and Eurasia. That’s the reason why central government take active measures for an acceleration of the economic development in the region with the aim of promoting regional security, cultural and économic integration. Nowadays, an unprecedent change taken place in Xinjiang with the improvements in transportation infrastructure. The expansion of the transcontinantal railway and highways between Est China to Central Asia has created a fast growing economies and the increase of Han migration. The rapide decline of the proportion of ethnic minority nationality is the result of a political strategy of Chinese national expansion and territorial intergation in order to control

  1. Intégration du système de mesure de foudre au Säntis avec un capteur de champ électrique installé par la HES-SO Valais

    OpenAIRE

    Lovey, Jérôme; Pavanello, Davide

    2012-01-01

    Ce projet a pour but d’intégrer un capteur de champ électrostatique à l’installation de mesure de signaux de foudre en opération au Mont Säntis. Cette installation, conçue à des fins de recherche, pourra aussi servir d’outil d’alerte pour orage imminent.

  2. Technical Note: Evaluation of the WRF-Chem "aerosol chemical to aerosol optical properties" module using data from the MILAGRO campaign

    Directory of Open Access Journals (Sweden)

    J. C. Barnard

    2010-04-01

    Full Text Available A comparison between observed aerosol optical properties from the MILAGRO field campaign, which took place in the Mexico City Metropolitan Area (MCMA during March 2006, and values simulated by the Weather Research and Forecasting (WRF-Chem model, reveals large differences. To help identify the source of the discrepancies, data from the MILAGRO campaign are used to evaluate the "aerosol chemical to aerosol optical properties" module implemented in the full chemistry version of the WRF-Chem model. The evaluation uses measurements of aerosol size distributions and chemical properties obtained at the MILAGRO T1 site. These observations are fed to the module, which makes predictions of various aerosol optical properties, including the scattering coefficient, Bscat; the absorption coefficient, Babs; and the single-scattering albedo, ϖ0; all as a function of time. Values simulated by the module are compared with independent measurements obtained from a photoacoustic spectrometer (PAS at a wavelength of 870 nm. Because of line losses and other factors, only "fine mode" aerosols with aerodynamic diameters less than 2.5 μm are considered here. Over a 10-day period, the simulations of hour-by-hour variations of Bscat are not satisfactory, but simulations of Babs and ϖ0 are considerably better. When averaged over the 10-day period, the computed and observed optical properties agree within the uncertainty limits of the measurements and simulations. Specifically, the observed and calculated values are, respectively: (1 Bscat, 34.1±5.1 Mm−1 versus 30.4±3.4 Mm−1; (2 Babs, 9.7±1.0 Mm−1 versus 11.7±1.2 Mm−1; and (3 ϖ0, 0.78±0.05 and 0.74±0.03. The discrepancies in values of ϖ0 simulated by the full WRF-Chem model thus cannot be attributed to the

  3. Sources, seasonality, and trends of southeast US aerosol: an integrated analysis of surface, aircraft, and satellite observations with the GEOS-Chem chemical transport model

    Science.gov (United States)

    Kim, P. S.; Jacob, D. J.; Fisher, J. A.; Travis, K.; Yu, K.; Zhu, L.; Yantosca, R. M.; Sulprizio, M. P.; Jimenez, J. L.; Campuzano-Jost, P.; Froyd, K. D.; Liao, J.; Hair, J. W.; Fenn, M. A.; Butler, C. F.; Wagner, N. L.; Gordon, T. D.; Welti, A.; Wennberg, P. O.; Crounse, J. D.; St. Clair, J. M.; Teng, A. P.; Millet, D. B.; Schwarz, J. P.; Markovic, M. Z.; Perring, A. E.

    2015-09-01

    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 × 25 km2 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. OA is simulated successfully with a simple parameterization, assuming irreversible uptake of low-volatility products of hydrocarbon oxidation. 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, 25 % in the cloud convective layer at 1.5-3 km, and 15 % 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 OA. 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 8-28 % (consistently biased low). The large AOD decline observed from summer to winter is driven by sharp declines in both sulfate and OA from August to October. These declines

  4. 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

  5. Traitement automatisé de la néologie : pourquoi et comment intégrer l'analyse thématique ?

    Directory of Open Access Journals (Sweden)

    Gérard Christophe

    2014-07-01

    L’originalité du Logoscope le distingue des outils similaires existants : contrairement ces derniers, l’acquisition semi-automatisée des néologismes intègre d’emblée les conditions textuelles et discursives de l’innovation lexicale. Cette direction de recherche est en effet essentielle : dans le domaine de la néologie, tout ce que nous savons déjà de la morphologie d’une langue et des types de formation des mots devrait être complété par une description des conditions de production et de réception des néologismes, étant donné qu’aucune création lexicale ne se produit jamais en dehors d’un texte particulier et d’une situation de communication définie. Pratiquement, nous proposons donc un outil d’acquisition et une ressource néologique qui documente non seulement les néologismes au moyen des variables traditionnelles (morphologie, formation du mot, parties du discours, etc., mais aussi au moyen de variables chargées de décrire dans quel contexte communicationnel précis ils apparaissent.

  6. Modélisation de l'intégration de ressources TAL pour l'apprentissage des langues : la plateforme MIRTO

    Directory of Open Access Journals (Sweden)

    Claude Ponton

    2005-11-01

    Full Text Available Le présent article se focalise sur le développement d'outils de traitement automatique des langues (TAL pour l'apprentissage des langues assisté par ordinateur (ALAO. Après avoir identifié les limitations inhérentes aux outils d'ALAO dépourvus de composantes TAL, nous décrivons le cadre général du projet MIRTO, une plateforme de création d'activités pédagogiques fondé sur des outils TAL en développement au sein de notre laboratoire. Cette plateforme est organisée en quatre couches distinctes et successives : fonctions, scripts, activités et scénarios. À travers plusieurs exemples, nous expliquons en quoi l'architecture de MIRTO permet l'implantation de fonctions TAL classiques au sein de scripts, lesquels facilitent la conception, sans compétence informatique préalable, d'activités didactiques, elles-mêmes éventuellement intégrées au sein de séquences plus complexes, ou scénarios.

  7. Galectin-9 Ameliorates Con A-Induced Hepatitis by Inducing CD4+CD25low/int Effector T-Cell Apoptosis and Increasing Regulatory T Cell Number

    Science.gov (United States)

    Zhang, Mengying; Zhong, Min; Suo, Qifeng

    2012-01-01

    Background T cell-mediated liver damage is a key event in the pathogenesis of many chronic human liver diseases, such as liver transplant rejection, primary biliary cirrhosis, and sclerosing cholangitis. We and other groups have previously reported that galectin-9, one of the β-galactoside binding animal lectins, might be potentially useful in the treatment of T cell-mediated diseases. To evaluate the direct effect of galectin-9 on hepatitis induced by concanavalin A (Con A) administration in mice and to clarify the mechanisms involved, we administered galectin-9 into mice, and evaluated its therapeutic effect on Con A-induced hepatitis. Methodology/Principal Findings Galectin-9 was administrated i.v. to Balb/c mice 30 min before Con A injection. Compared with no treatment, galectin-9 pretreatment significantly reduced serum ALT and AST levels and improved liver histopathology, suggesting an ameliorated hepatitis. This therapeutic effect was not only attributable to a blunted Th1 immune response, but also to an increased number in regulatory T cells, as reflected in a significantly increased apoptosis of CD4+CD25low/int effector T cells and in reduced proinflammatory cytokine levels. Conclusion/Significance Our findings constitute the first preclinical data indicating that interfering with TIM-3/galectin-9 signaling in vivo could ameliorate Con A-induced hepatitis. This strategy may represent a new therapeutic approach in treating human diseases involving T cell activation. PMID:23118999

  8. Co-occurrence of ACSSuT and cephalosporin resistance phenotypes is mediated by int1-associated elements in nontyphoidal Salmonella enterica from human infections in Spain.

    Science.gov (United States)

    Campos, Maria Jorge; Palomo, Gonzalo; Hormeño, Lorena; Ugarte, María; Porrero, María Concepción; Herrera-León, Silvia; Vadillo, Santiago; Píriz, Segundo; Quesada, Alberto

    2013-10-01

    A screening of antimicrobial resistance and its genetic determinants has been performed on 300 Salmonella enterica isolates collected during 2004-2008 from human infections in Spain. Salmonella Typhimurium and Salmonella Enteritidis were the major serotypes, which were found with similar frequencies covering 80% of the bacterial collection. Salmonella Typhimurium isolates frequently shared low susceptibility to antimicrobials of the penta-resistance phenotype (ACSSuT) and/or cephalosporin resistance. The ACSSuT profile was found closely linked to int1-associated gene cassettes, with major elements carrying DNA fragments of 1.0 Kb (aadA2 gene) plus 1.2 Kb (blaPSE-1 gene) or 2.0 Kb (aadA1 and blaOXA-1 genes). Among these, ACSSuT and cephalosporin resistances were associated in Salmonella Typhimurium isolates expressing the blaOXA gene. β-lactamase activities were also detected from isolates carrying blaTEM, blaCMY, or blaSHV, although only the two last genes expressed extended-spectrum β-lactamases. The clonal analysis of S. enterica strains suggests that both horizontal and vertical transfer mechanisms are involved in the wide dissemination of their antimicrobial resistance.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Modeling of Lightning-Related Plumes into the Chemistry and Transport GEOS-Chem Global Model: Impact on the Upper Tropospheric Chemistry.

    Science.gov (United States)

    Gressent, A.

    2014-12-01

    This work is dedicated to the study of the lightning-related plumes in terms of origin, quantification of the plumes trace gas, and impact on the budget of ozone in particular in the upper troposphere (critical region regarding the greenhouse effect). Recently, Gressent et al., 2014, demonstrated that the majority (74%) of large scale plumes (>300km) from lightning emissions (LNOx) is related to warm conveyor belts and extra-tropical cyclones originating from North America and entering the intercontinental pathway between North America and Europe, leading to a negative (positive) west to east NOy (O3) zonal gradient with -0.4 (+18) ppb difference during spring and -0.6 (+14) ppb difference in summer. In order to better constraint lightning emissions impact in global models, a plume parameterization has been implemented in the 3D chemistry and transport GEOS-Chem global model (Harvard University). Such parameterization was successfully developed for aircraft exhausts application (Cariolle et al., 2009). It allows reproducing sub-grid processes related to lightning NOx chemistry and the chemical evolution during transport in the atmosphere. The issue is here based on the evaluation of parameters such as the plume lifetime and the effective reaction rate constant within the plume. The Dynamically Simple Model of Atmospheric Chemical Complexity (DSMACC) is used to determine such critical values and to better understand the chemical interactions between NOx and O3 species within the undiluted fraction of the plume. Additionally high-resolved simulations of the French meso-scale Meso-NH model are applied over specific case studies of thunderstorms in order to consider the dynamical conditions necessary to represent the plume dilution to the background atmosphere. Finally, sensitivity tests are carried out with the GEOS-Chem model to evaluate the impact of this plume-in-grid model on the ozone and nitrogen species budget.

  14. 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.

  15. 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.

  16. Sensitivities of WRF-Chem to dust emission schemes and land surface properties in simulating dust cycles during springtime over East Asia

    Science.gov (United States)

    Su, Lin; Fung, Jimmy C. H.

    2015-11-01

    The sensitivities of Weather Research and Forecasting model coupled with chemistry (WRF-Chem) to the Air Force Weather Agency (AFWA) and Shao2011 (S11) dust emission schemes, and to various land surface properties generated from United States Geological Survey (USGS) and Beijing Normal University (BNU) soil data over East Asia for spring 2012, are examined in this study. The results show that the dust emissions generated with the S11 scheme are 2-5 times that generated with the AFWA emission scheme, with emissions ranging from 0.2-1 Tg/d over East Asia in the relevant period. The AFWA emission scheme omits almost the entire Gobi desert and produces low dust emissions, whereas large amounts of dust emission in this region are produced with the S11 emission scheme, regardless of whether USGS or BNU soil data are used. The surface particulate matter 10 (PM10) concentrations are reasonably well reproduced by the model with different configurations. However, the S11 emission scheme has better performance in simulating the surface PM10 concentrations than the AFWA scheme, especially near the Gobi desert. Comparisons with satellite-based observations suggest that WRF-Chem gives better performance with S11 emission scheme in reproducing the horizontal and vertical distribution of aerosol optical properties. The discrepancy between the performances of the AFWA and S11 emission schemes is mainly due to the underestimation of the dust emission over the Gobi desert by the AFWA scheme, which scales the dust emission directly based on the erodibility factor, indicating that the erodibility factor over the Gobi desert is highly underestimated and highlighting an urgent need to improve the erodibility data set.

  17. Theoretical study on the reaction mechanism of (CH3)3CO(.) radical with NO

    Institute of Scientific and Technical Information of China (English)

    ZHAO; Hongmei; LIU; Kun; SUN; Chengke; LI; Zonghe

    2004-01-01

    [1]Sun, Z., Zheng, S. J., Wang, J. et al., First experimental observation on different ionic states of the tert-butoxy [(CH3)3CO' ] radical, Chem. Eur. J., 2001, 7(14): 2995-2999.[2]Wang, J., Sun, Z., Zhu, X. J. et al., First experimental observation on different ionic states of the CH3CH2O radical: a HeI photoelectron spectrum of the ethoxy CH3CH2O radical, Chem. Phys. Lett.,2001, 340: 98-102.[3]Zhu, X. J., Ge, M. F., Wang, J. et al., First experimental observation on different ionic states of both methylthio (CH3S') and methoxy (CH3O') radicals, Angew. Chem. Int. Ed., 2000, 39(11):1940-1943.[4]Ramond, T. M., Davico, G. E., Schwartz, R. L. et al., Vibronic structure of alkoxy radicals via photoelectron spectroscopy, J.Chem. Phys., 1999, 112: 1158-1169.[5]Blitz, M., Pilling, M. J., Robertson, S. H. et al., Direct studies on the decomposition of the tert-butoxy radical and its reaction with NO, Phys. Chem. Chem. Phys., 1999, 1: 73-80.[6]Lee, Y. Y., Wann, G., Lee, Y. P., Vibronic analysis of the A → X laser-induced fluorescence of jet-cooled methoxy (CH3O) radical,J. Chem. Phys., 1993, 99: 9465-9471.[7]Wiberg, K. B., Structures and charge distributions in alkoxide ions, J. Am. Chem. Soc., 1990, 112: 3379-3385.[8]Janousek, B. K., Zimmerman, A. H., Reed, K. J. et al., Electron photodetachment from aliphatic molecular anions, gas-phase electron affinities of methoxyl, tert-butoxyl, and neopentoxyl radicals, J. Am. Chem. Soc., 1978, 100: 6142-6148.[9]Griller, D., Ingold, K. U., Persistent carbon-centered radicals,Acc. Chem. Res., 1976, 9: 13-19.[10]Haire, D. L., Janzen, E. G., Synthesis and spin trapping kinetics of new alkyl substituted cyclic nitrones, Can. J. Chem., 1982, 60:1514-1522.[11]Walling, C., Kurkov, V. P., Positive halogen compounds, XV. Kinetics of the chlorination of Hydrocarbons by t-butyl hypochlorite,J. Am. Chem. Soc., 1967, 89: 4895-4901.[12]Becke, A. D., Density-functional thermochemistry, Ⅲ. The

  18. Politiques de non-intégration dans les monarchies du Golfe Non-integration policies in the Gulf monarchies. The reasons behind their longevity

    Directory of Open Access Journals (Sweden)

    Claire Beaugrand

    2010-12-01

    Full Text Available Si la majeure partie des études migratoires sont concentrées sur les migrations dites « Nord-Sud », celles-ci ne constituent pourtant, d’après Peter Sutherland, représentant spécial des Nations Unies pour les migrations, qu’environ la moitié des flux migratoires mondiaux. Malgré les recherches poursuivies par les Ifre, qui notent que « certains pays d’émigration se sont transformés en terre d’immigration », ces migrations « Sud-Sud » restent moins documentées. Un « Sud » est assez particulier, à savoir les pays du Conseil de coopération du Golfe (Ccg, qui, s’ils ne sont ni industrialisés ni ne se qualifient comme appartenant à une région avancée ou développée, comptent parmi les pays les plus riches du monde en termes de PIB per capita. Ce dernier indicateur met au jour deux éléments socio-économiques fondamentaux de la région : d’abord la grande richesse tirée des ressources en hydrocarbures, mais surtout, la population nationale de ces pays, peu nombreuse quand ils ont commencé leur envol économique, est restée proportionnellement faible, malgré les forts besoins en main d’œuvre engendrés par leur développement vertigineux et de leur forte natalité. Aujourd’hui, il ne fait mystère pour personne que dans certains pays du Ccg qui, depuis leur création, sont tous des importateurs nets de main d’œuvre, la présence étrangère l’emporte en nombre sur la population nationale. Cette situation est le résultat de politiques délibérées visant à la non-intégration des populations immigrées. Cette logique de non-intégration défie beaucoup de propositions quasi-axiomatiques des études migratoires, dont le fer de lance a été la sociologie américaine préoccupée par les notions d’assimilation, de diversité ou multiculturalisme découlant d’une immigration considérée comme durable. Même lorsque le centre d’intér��t des études migratoires a été déplacé de

  19. 基于intDCT和扩展嵌入的可逆脆弱认证水印研究%Reversible fragile watermarking for authentication based on integer DCT and expansion embedding

    Institute of Scientific and Technical Information of China (English)

    陈权; 项世军

    2012-01-01

    可逆音频水印能够在水印信息提取后无损恢复原始音频载体,可用于完整性认证和篡改识别。通过使用整数离散余弦变换(integer discrete cosine transform,intDCT)和扩展嵌入技术。提出了一种可逆脆弱音频水印认证算法。发现了音频帧在经过intDCT变换、幅度扩展嵌入和intDCT逆变换后会出现较大的失真,详细分析了失真的成因并提出了解决对策;在DCT域,通过对高频部分分别应用差分扩展和预测误差扩展两种嵌入策略,设计了两种可用于音频完整性认证的可逆脆弱水印方案。实验结果表明所提出的算法具有较小的嵌入失真和满意的嵌入容量,能够很好地进行完整性认证和篡改定位。%Reversible audio watermarking can restore the original audio data after extracting the watermark and be used for integrity verification and tamper detecting. A reversible fragile watermarking scheme was proposed for audio using intDCT ( integer discrete cosine transform) and expansion embedding technology. It is noting that a audio frame would be distorting after undergoing intDCT, amplitude expansion embedding and inverse intDCT. The reason of the distortion was analyzed and the corresponding solution was proposed. Two reversible watermarking algorithms for audio integrity verification were proposed. They employed two different embedding strategies, difference expansion embedding and pre- diction error expansion embedding in DCT high-frequency domain respectively. Experimental results show that the proposed algorithm can achieve less distortion and satisfied embedding capacity for integrity verification and tampering location.

  20. Fracture numérique, fracture sociale : aux frontières de l'intégration et de l'exclusion

    Directory of Open Access Journals (Sweden)

    Luc Vodoz

    2010-12-01

    Full Text Available La fracture numérique est une ligne de rupture symbolique, le tracé d'un clivage entre d'une part les individus ou groupes sociaux qui sont – ou se sentent – bien intégrés à la « société de l'information », d'autre part ceux qui sont – ou se sentent – exclus de cette société. Comme bien d'autres frontières, cette ligne est difficilement visible voire totalement imperceptible dans le terrain. Ce texte relate un cheminement sur la frontière, sur les logiques prévalant à l'articulation entre deux espaces, entre deux réalités comme entre deux points de vue. Il s’efforce de comprendre ce que vivent celles et ceux qui se situent sur la limite, qui tentent de la franchir ou au contraire d'éviter leur expulsion. L’investigation s’est déroulée dans les milieux de la formation professionnelle et continue en matière de TIC. Plus largement, il s'agissait d'examiner les éventuelles correspondances entre intégration à (ou exclusion de la « société de l'information » d'une part, et d'autre part l'intégration (ou l'exclusion sociale plus générale des personnes considérées.Digital gap, social gap: sitting on the boundaries of integration and exclusionThe digital gap is a symbolic demarcation of rupture, a line that traces the separation between individuals or social groups who are – or feel they are –integrated into the “information society”, and those who are – or feel – excluded from this society. As with many other boundaries, this particular line is difficult to perceive or even is totally imperceptible in the field. Analysing a journey on the boundary itself, this text concentrates on the logics emerging from the connection between the two spaces, two realities, two points of view. It attempts to understand what those who find themselves on this limit actually live, as do also those who attempt de jump the gap or on the contrary try to avoid their expulsion. The enquiry took place in a

  1. High-performance piezoelectric nanogenerators for self-powered nanosystems: quantitative standards and figures of merit

    Science.gov (United States)

    Wu, Wenzhuo

    2016-03-01

    Harvesting energies from the atmosphere cost-effectively is critical for both addressing worldwide long-term energy needs at the macro-scale, and achieving the sustainable maintenance-free operation of nanodevices at the micro-scale (Wang and Wu 2012 Angew. Chem. Int. Ed. 51 11700-21). Piezoelectric nanogenerator (NG) technology has demonstrated its great application potential in harvesting the ubiquitous and abundant mechanical energy. Despite of the progress made in this rapidly-advancing field, a fundamental understanding and common standard for consistently quantifying and evaluating the performance of the various types of piezoelectric NGs is still lacking. In their recent study Crossley and Kar-Narayan (2015 Nanotechnology 26 344001), systematically investigated dynamical properties of piezoelectric NGs by taking into account the effect of driving mechanism and load frequency on NG performance. They further defined the NGs’ figures of merit as energy harvested normalized by applied strain or stress for NGs under strain-driven or stress-driven conditions, which are commonly seen in the vibrational energy harvesting. This work provides new insight and a feasible approach for consistently evaluating piezoelectric nanomaterials and NG devices, which is important for designing and optimizing nanoscale piezoelectric energy harvesters, as well as promoting their applications in emerging areas e.g. the internet of things, wearable devices, and self-powered nanosystems.

  2. Microsparks Generated by Charged Particles in Dielectric Liquids

    Science.gov (United States)

    Geiger, Robert

    2012-10-01

    The electrodynamics of charged particles in dielectric liquids have been described by several authors [1,2]. As a charged particle approaches an electrode of opposite charge the local electric field eventually exceeds the dielectric strength of the liquid and a microspark is generated. These plasmas can be very small, about type of discharge can provide a simple means of generating non-thermal plasmas in dielectric liquids, such as oils or other hydrocarbons, which can be used to chemically process the liquids. Such a technology may lead to a highly efficient method of heavy oil upgrading which can be easily scaled. In order to understand the plasma properties optical emission spectroscopy is carried out for various hydrocarbons and voltage-current characteristics are used to determine the energy cost for this process. [4pt] [1] Melcher, James R. Continuum Electromechanics. Cambridge, MA: MIT Press, 1981.[0pt] [2] Jones, Thomas B. Electromechanics of Particles. Cambridge University Press 1995.[0pt] [3] Staack, D., Fridman, A., Gutsol, A., Gogotsi, Y. and Friedman, G. 2008, Angew. Chem., Int. Ed. 47, 8020.

  3. HOCCO versus OCCO: Comparative spectroscopy of the radical and diradical reactive intermediates

    Science.gov (United States)

    Dixon, Andrew R.; Xue, Tian; Sanov, Andrei

    2016-06-01

    We present a photoelectron imaging study of three glyoxal derivatives: the ethylenedione anion (OCCO-), ethynediolide (HOCCO-), and glyoxalide (OHCCO-). These anions provide access to the corresponding neutral reactive intermediates: the OCCO diradical and the HOCCO and OHCCO radicals. Contrasting the straightforward deprotonation pathway in the reaction of O- with glyoxal (OHCCHO), which is expected to yield glyoxalide (OHCCO-), OHCCO- is shown to be a minor product, with HOCCO- being the dominant observed isomer of the m/z = 57 anion. In the HOCCO/OHCCO anion photoelectron spectrum, we identify several electronic states of this radical system and determine the adiabatic electron affinity of HOCCO as 1.763(6) eV. This result is compared to the corresponding 1.936(8) eV value for ethylenedione (OCCO), reported in our recent study of this transient diradical [A. R. Dixon, T. Xue, and A. Sanov, Angew. Chem., Int. Ed. 54, 8764-8767 (2015)]. Based on the comparison of the HOCCO-/OHCCO- and OCCO- photoelectron spectra, we discuss the contrasting effects of the hydrogen connected to the carbon framework or the terminal oxygen in OCCO.

  4. Supramolecular polymer transformation: a kinetic study.

    Science.gov (United States)

    Baram, Jonathan; Weissman, Haim; Rybtchinski, Boris

    2014-10-16

    Investigation of supramolecular kinetics is essential for elucidating self-assembly mechanisms. Recently, we reported on a noncovalent system involving a bolaamphiphilic perylene diimide dimer that is kinetically trapped in water but can rearrange into a different, more ordered assembly in water/THF mixtures ( Angew. Chem. Int. Ed. 2014 , 53 , 4123 ). Here we present a kinetic mechanistic study of this process by employing UV-vis spectroscopy. The transformation exhibits a rapid decrease in the red-shifted absorption band, which is monitored in order to track the kinetics at different temperatures (15-50 °C) and concentrations. Fitting the data with the 1D KJMA (Kolmogorov-Johnson-Mehl-Avrami) model affords the activation parameters. The latter as well as seeding experiments indicates that the transformation occurs without the detachment of covalent units, and that hydration dynamics plays a significant role in nucleation, with entropic factors being dominant. Switching off the transformation, and the formation of off-pathway intermediates were observed upon heating to temperatures above 55 °C. These insights into kinetically controlled supramolecular polymer transformations provide mechanistic information that is needed for a fundamental understanding of noncovalent processes, and the rational design of noncovalent materials. PMID:25238603

  5. Free reaction enthalpy profile of the Schrock cycle derived from density functional theory calculations on the full [Mo(HIPT)N3N] catalyst.

    Science.gov (United States)

    Thimm, Wulf; Gradert, Christian; Broda, Henning; Wennmohs, Frank; Neese, Frank; Tuczek, Felix

    2015-10-01

    A series of density functional theory (DFT) calculations on the full [Mo(HIPT)N3N] catalyst are performed to obtain an energy profile of the Schrock cycle. This is a continuation of our earlier investigation of this cycle in which the bulky hexaisopropyterphenyl (HIPT) substituents of the ligand were replaced by hydrogen atoms (Angew. Chem., Int. Ed. 2005, 44, 5639). In an effort to provide a treatment that is as converged as possible from a quantum-chemical point of view, the present study now fully takes the HIPT moieties into account. Moreover, structures and energies are calculated with a near-saturated basis set, leading to models with 280 atoms and 4850 basis functions. Solvent and scalar relativistic effects have been treated using the conductor-like screening model and zeroth-order regular approximation, respectively. Free reaction enthalpies are evaluated using the PBE and B3LYP functionals. A comparison to the available experimental data reveals much better agreement with the experiment than preceding DFT treatments of the Schrock cycle. In particular, free reaction enthalpies of reduction steps and NH3/N2 exchange are now excellently reproduced.

  6. Metastable Nitric Acid Trihydrate in Ice Clouds

    Science.gov (United States)

    Weiss, Fabian; Kubel, Frank; Gálvez, Oscar; Hölzel, Markus; Parker, Stewart F.; Baloh, Philipp; Iannarelli, Riccardo; Rossi, Michel J.; Grothe, Hinrich

    2016-04-01

    The composition of high altitude ice clouds is still a matter of intense discussion. The constituents in question are ice and nitric acid hydrates. The identification and formation mechanisms, however, are still unknown but are essential to understand atmospheric processing such as the seasonal ozone depletion in the lower polar stratosphere or the radiation balance of planet Earth. We found conclusive evidence for a long-predicted phase, which has been named alpha nitric acid trihydrate (alpha-NAT). This phase has been proven by combination of X-ray and neutron diffraction experiments allowing a convincing structure solution. Additionally, vibrational spectra (infrared and inelastic neutron scattering) were recorded and compared with theoretical calculations. A strong affinity between water ice and alpha-NAT has been found, which explains the experimental spectra and the phase transition kinetics essential for identification in the atmosphere. On the basis of our results, we propose a new three-step mechanism for NAT-formation in high altitude ice clouds. F. Weiss et al. Angew. Chem. Int. Ed. 2016, accepted, DOI:10.1002/anie.201510841

  7. Secondary structure of synthetic oligopeptides

    CERN Document Server

    Martinez-Insua, M

    2000-01-01

    The secondary structure of three hydrophobic peptides P2, PRMo and P4 was studied by a combination of Circular Dichroism (CD), Fourier Transform InfraRed (FTIR) and Photoinduced Electron Transfer (PET). These peptides were fluorescence labelled in the central part of the backbone and contained two modified glutamic acid residues (relative positions i, i+4): one conjugated with the fluorescence methoxynapththalene electron donor (DON) and the other with the piperidone electron acceptor (ACC). The three peptides were synthesised to study the length dependence of the switch between alpha-helix and the 3 sub 1 sub 0 -helix conformations, previously observed for peptide PRM1 (Hungerford et al., Angew. Chem., Int. Ed. Engl., 1996, 35, 326-329). The CD and FTIR data indicated that peptides P2, PRMo and P4 adopt alpha-helical conformation in organic media in the temperature range studied and no conformational switch was detected. Furthermore, a mathematical correlation was observed in the PET data, questioning the ag...

  8. MW Spectroscopy Coupled with Ultrafast UV Laser Vaporization: Succinic Acid in the Gas Phase

    Science.gov (United States)

    Mendez, Estibaliz; Ecija, Patricia; Cocinero, Emilio J.; Castano, Fernando; Basterretxea, Francisco J.; Godfrey, Peter D.; McNaughton, Don; Jahn, Michaela K.; Nair, K. P. Rajappan; Grabow, Jens-Uwe

    2013-06-01

    Recent lab and field measurements have indicated critical roles of organic acids in enhancing new atmospheric aerosol formation. In order to understand the nucleation process, here we report an experimental and theoretical investigation of chemical structure of succinic acid. We have used the technique of Fourier Transform Microwave Spectroscopy (FTMW). Succinic acid was vaporized by UV ultrafast laser ablation to suppress thermal decomposition processes^a and seeded into an expanding stream of Ne forming a supersonic jet. The rotational spectrum detected the presence of a single most stable conformation in the cm- mm- wave regions for which accurate rotational and centrifugal distortion parameters have been determined. The study was extended to all monosubstituted isotopic species (^{13}C, ^{18}O, D(O)), which were positively identified, leading to an accurate determination of the effective and substitution structures of the molecule. The experimental study was supplemented by ab initio (MP2) and DFT (M06-2X and B3LYP) calculations. ^{a} E. J. Cocinero, A. Lesarri, P. écija, F. J. Basterretxea, J. U. Grabow, J. A. Fernández and F. Castaño, Angew. Chem. Int. Ed., 51, 3119-3124, 2012.

  9. The role of ions in the self-healing behavior of soft particle suspensions

    Science.gov (United States)

    Scotti, Andrea; Gasser, Urs; Herman, Emily S.; Pelaez-Fernandez, Miguel; Han, Jun; Menzel, Andreas; Lyon, L. Andrew; Fernández-Nieves, Alberto

    2016-05-01

    Impurities in crystals generally cause point defects and can even suppress crystallization. This general rule, however, does not apply to colloidal crystals formed by soft microgel particles [Iyer ASJ, Lyon LA (2009) Angew Chem Int Ed 48:4562–4566], as, in this case, the larger particles are able to shrink and join the crystal formed by a majority of smaller particles. Using small-angle X-ray scattering, we find the limit in large-particle concentration for this spontaneous deswelling to persist. We rationalize our data in the context of those counterions that are bound to the microgel particles as a result of the electrostatic attraction exerted by the fixed charges residing on the particle periphery. These bound counterions do not contribute to the suspension osmotic pressure in dilute conditions, as they can be seen as internal degrees of freedom associated with each microgel particle. In contrast, at sufficiently high particle concentrations, the counterion cloud of each particle overlaps with that of its neighbors, allowing these ions to freely explore the space outside the particles. We confirm this scenario by directly measuring the osmotic pressure of the suspension. Because these counterions are then no longer bound, they create an osmotic pressure difference between the inside and outside of the microgels, which, if larger than the microgel bulk modulus, can cause deswelling, explaining why large, soft microgel particles feel the squeeze when suspended with a majority of smaller particles. We perform small-angle neutron scattering measurements to further confirm this remarkable behavior.

  10. Molecular ordering in a biaxial smectic-A phase studied by scanning transmission X-ray microscopy (STXM).

    Science.gov (United States)

    Kaznacheev, Konstantin; Hegmann, Torsten

    2007-04-14

    Results of STXM investigations of a binary mixture (-TNF = 2 : 1; SmA(b) 140 M 180 Iso) known to form a SmA(b) phase [T. Hegmann, J. Kain, S. Diele, G. Pelzl and C. Tschierske, Angew. Chem. Int. Ed., 2001, 40, 887] are presented. Near edge X-ray absorption fine spectra (NEXAFS) of the -TNF board-like aggregates, in particular the intensity of the low energy peaks associated with aromatic ring pi* orbitals (284.5-286.5 eV), show that the molecular plane of these aggregates is very sensitive to the relative orientation of electric field vector E of linearly polarized light, which is used to determine the molecular orientation in the LC phase. The observed strong in-plane dichroic signal suggests the predominant orientation of the -TNF aggregates to be along the smectic layer normal as well as long-range ordering of the in-plane molecular orientation (biaxiality). Orientational maps derived from series of measurements at different sample rotation angles around the specimen normal clearly show a Schlieren-type texture, and permit a detailed examination of exclusive +/-(1/2) disclination theoretically predicted for the SmA(b) phase.

  11. Influence of the sterol aliphatic side chain on membrane properties: a molecular dynamics study.

    Science.gov (United States)

    Robalo, João R; Ramalho, J P Prates; Huster, Daniel; Loura, Luís M S

    2015-09-21

    Following a recent experimental investigation of the effect of the length of the alkyl side chain in a series of cholesterol analogues (Angew. Chem., Int. Ed., 2013, 52, 12848-12851), we report here an atomistic molecular dynamics characterization of the behaviour of methyl-branched side chain sterols (iso series) in POPC bilayers. The studied sterols included androstenol (i-C0-sterol) and cholesterol (i-C8-sterol), as well as four other derivatives (i-C5, i-C10, i-C12 and i-C14-sterol). For each sterol, both subtle local effects and more substantial differential alterations of membrane properties along the iso series were investigated. The location and orientation of the tetracyclic ring system is almost identical in all compounds. Among all the studied sterols, cholesterol is the sterol that presents the best matching with the hydrophobic length of POPC acyl chains, whereas longer-chained sterols interdigitate into the opposing membrane leaflet. In accordance with the experimental observations, a maximal ordering effect is observed for intermediate sterol chain length (i-C5, cholesterol, i-C10). Only for these sterols a preferential interaction with the saturated sn-1 chain of POPC (compared to the unsaturated sn-2 chain) was observed, but not for either shorter or longer-chained derivatives. This work highlights the importance of the sterol alkyl chain in the modulation of membrane properties and lateral organization in biological membranes.

  12. Top-down and bottom up estimates of methane emissions from the 2006 Indonesian peat fires using Aura TES satellite observations of CH4 and CO and GEOS-Chem"

    Science.gov (United States)

    Worden, J.; Wecht, K.; Frankenberg, C.; Alvarado, M. J.; Bergamaschi, P. M.; Bowman, K. W.; Kort, E. A.; Kulawik, S. S.; Lee, M.; Payne, V.; Worden, H. M.

    2012-12-01

    Tropical fires represent a significant source of methane, yet their contribution to the global methane budget is highly uncertain because fire emissions are highly variable from year-to-year and because the CH4 emissions depend on the stage of the fire. In this paper we use new observations of atmospheric CH4 (as well as CO) in the free troposphere from the Aura Tropospheric Emission Sounder satellite instrument to place constraints on the role of fire emissions versus microbial production (e.g. wetlands and livestock) on the tropical atmospheric methane distribution during a time of significant peat fire emissions from Indonesia in the fall of 2006. We first evaluate the global CH4 distributions from TES and GEOS-Chem and find that biases between observation and model are consistent with previous validation studies of TES data using aircraft measurements. Comparisons account for the vertical resolution and a priori constraints associated with the TES CH4 and CO estimates. Tropospheric averages of CH4 and CO are calculated and the slopes of these distributions are compared to similar distributions calculated by the GEOS-Chem model. For the Indonesia peat fires, we find that TES and GEOS-Chem CH4 distributions as well as the slopes of the observed and modeled CH4/CO distributions are consistent (within the TES observation error). These comparisons provide confidence in the total CH4 emissions used in GEOS-Chem from Indonesia of 4 Tg with 2.8 Tg coming from the peat fires.

  13. 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

  14. Aurélie Choné, Rudolf Steiner, Carl Gustav Jung, Hermann Hesse, passeurs entre Orient et Occident. Intégration et transformation des savoirs sur l’Orient dans l’espace germanophone (1890-1940)

    OpenAIRE

    Michon, Bruno

    2012-01-01

    La publication de la thèse d’Aurélie Choné intéressera à la fois le germaniste, l’historien des idées et le sociologue des religions. L’auteur, germaniste de formation, propose un voyage dans l’Allemagne du début du xxe siècle, à la rencontre de trois auteurs, Rudolf Steiner, Carl Gustav Jung et Hermann Hesse. Elle s’interroge sur l’intégration et la transformation des savoirs sur l’Orient dans chacune de leurs œuvres. La comparaison entre leurs trois domaines de prédilection, respectivement ...

  15. Modélisation des paramètres d’une batterie Plomb-Acide, et son intégration dans un système photovoltaïque autonome

    OpenAIRE

    BENCHERIF, MOHAMMED

    2015-01-01

    La modélisation des mécanismes physico-chimique se déroulant à l’intérieur d’une batterie sont d’une complexité telle que plusieurs approches s’affrontent pour minimiser cette complexité et prédire le plus fidèlement l’état de charge au temps t dans les conditions d’utilisation de la batterie et en prenant en compte leur effets de vieillissement. Dans cette étude, nous limiterons notre modélisation à une batterie plomb-acide intégré à un système photovoltaïque autonome. La conn...

  16. Les modèles de chaînes logistiques intégrant le Coût de la qualité et les outils d'optimisation:Revue de littérature

    OpenAIRE

    douiri, lamiae; Jabri, A.; EL BARKANY, Abdellah

    2015-01-01

    Dans cet article, nous envisageons de faire une revue de littérature sur les modèles modernes intégrant le coût de la qualité (CoQ) distingués en quatre catégories, à savoir les modèles PAF ou modèles de Crosby, les modèles basés sur les coûts d'opportunité, les modèles basés sur les coûts de process et l'approche ABC. Dans une seconde partie, nous présenterons un comparatif des modèles de conception des chaînes logistiques (SCND )intégrant le CoQ en fonction de la catégorie du modèle, object...

  17. Les conditions d'efficacité et d'inefficacité de l'intégration d'élèves en situation de handicap, à l'école primaire: point de vue d'enseignants

    OpenAIRE

    Michaud, Nadia; Doudin, Pierre-André

    2015-01-01

    L'intégration scolaire est un sujet très sensible auprès des enseignants. En effet, les réticences pour accueillir un élève en situation de handicap dans les classes peuvent être nombreuses. D’un point de vue légal, l’Accord Intercantonal sur la collaboration dans le domaine de la pédagogie spécialisée a vu le jour en janvier 2011. Il incite les cantons à préférer les solutions intégratives aux solutions séparatives. On tend ainsi de plus en plus vers le concept de « l’école pour tous ». La p...

  18. Quelle est l'évolution des meilleures pratiques et le développement des instruments de couverture du risque de taux d'intérêts à court-terme ?

    OpenAIRE

    Kurti, Astrit; Sahut, Jean-Michel

    2014-01-01

    Ce travail a pour but d’étudier le risque de taux d’intérêt et la gestion de celui-ci au sein d’une banque de premier ordre. Avec la collaboration de divers employés d’une grande banque suisse, ce travail ressortira les pratiques courantes et leurs évolutions concernant les instruments de couverture du risque de taux d’intérêt à court terme. D’une part, il y aura la gestion de ce risque vis-à-vis de la banque elle-même et, d’autre part, les solutions offertes aux clients, « grandes entreprise...

  19. Méthodologie d'analyse en vue de l'amélioration des interférences électromagnétiques dans les systèmes intégrés RF

    OpenAIRE

    DUPOUX, Céline

    2011-01-01

    Les travaux présentés dans ce mémoire proposent une méthodologie d'étude des interférences électromagnétiques dans les systèmes intégrés RF. Cette thèse se focalise sur les problèmes de couplage rayonné en champ proche entre différentes parties d'une puce électronique ou entre circuits intégrés d'une carte. Ensuite cette méthodologie est appliquée sur deux cas d'études à différentes échelles, dans le premier cas l'étude du couplage entre un amplificateur de puissance 3G et un transceiver e...

  20. Orientations stratégiques pour la GIZC (Gestion intégrée des zones côtières) en baie de Seine : Catalogage des données et organisation de l'information

    OpenAIRE

    Bourcier, Alban; Deprez, Samuel

    2007-01-01

    Sont présentés ici les principaux résultats d'une étude exploratoire menée en collaboration avec la Ville du Havre et l'Agence d'urbanisme de la région havraise dans le cadre d'un appel à projet de la DIACT ayant trait à la Gestion intégrée des zones côtières (GIZC). L'objectif de cette étude était de démontrer l'intérêt de la géomatique (traitement informatique des données géographiques) comme support de management territorial par la mise en place opérationnelle d'un outil de catalogage des ...

  1. InteMech机构分析与仿真系统总体开发技术%Design Technology in the Development of the Software of Analysis and Simulation for Mechanism

    Institute of Scientific and Technical Information of China (English)

    宗志坚; 高群; 陈立平; 陈新度

    2004-01-01

    选择具有自主版权的几何建模平台INTESOLID开发了机构分析与仿真系统.从系统的需求分析、总体设计以及应用流程设计等方面做了全面阐述.最终实现了完全自主版权的CAD与机构分析集成系统.%A series of development has been introduced in the article, including function design, logic model design, object system design as well as class design. A general software named InteMech has been developed based on the work and geometric platform so-called InteCAD. In this way, by integrating the geometric model, topologic model and calculation model together, the software can be used for calculation of kinemics and kinostatics as well as animation and interference test.

  2. 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

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

    International Nuclear Information System (INIS)

    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. SiO2 estimates using univariate cannot be yet used. Na2O and K2O estimates are relevant for high alkali contents, but probably under estimated due to the CCCT initial compositions. Very good results for CaO and Al2O3 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 rapid tool along the Martian

  4. 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

  5. Air quality modeling with WRF-Chem v3.5 in East Asia: sensitivity to emissions and evaluation of simulated air quality

    Science.gov (United States)

    Zhong, Min; Saikawa, Eri; Liu, Yang; Naik, Vaishali; Horowitz, Larry W.; Takigawa, Masayuki; Zhao, Yu; Lin, Neng-Huei; Stone, Elizabeth A.

    2016-04-01

    We conducted simulations using the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem) version 3.5 to study air quality in East Asia at a spatial resolution of 20 km × 20 km. We find large discrepancies between two existing emissions inventories: the Regional Emission Inventory in ASia version 2 (REAS) and the Emissions Database for Global Atmospheric Research version 4.2 (EDGAR) at the provincial level in China, with maximum differences of up to 500 % for CO emissions, 190 % for NO, and 160 % for primary PM10. Such discrepancies in the magnitude and the spatial distribution of emissions for various species lead to a 40-70 % difference in surface PM10 concentrations, 16-20 % in surface O3 mixing ratios, and over 100 % in SO2 and NO2 mixing ratios in the polluted areas of China. WRF-Chem is sensitive to emissions, with the REAS-based simulation reproducing observed concentrations and mixing ratios better than the EDGAR-based simulation for July 2007. We conduct additional model simulations using REAS emissions for January, April, July, and October of 2007 and evaluate simulations with available ground-level observations. The model results illustrate clear regional variations in the seasonal cycle of surface PM10 and O3 over East Asia. The model meets the air quality model performance criteria for both PM10 (mean fractional bias, MFB ⩽ ±60 %) and O3 (MFB ⩽ ±15 %) at most of the observation sites, although the model underestimates PM10 over northeastern China in January. The model predicts the observed SO2 well at sites in Japan, while it tends to overestimate SO2 in China in July and October. The model underestimates observed NO2 in all 4 months. Our study highlights the importance of constraining emissions at the provincial level for regional air quality modeling over East Asia. Our results suggest that future work should focus on the improvement of provincial-level emissions especially estimating primary PM, SO2, and NOx.

  6. 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

  7. Átmenet a mezőgazdaságban - agrárgazdaságtan átmenetben. MTA Közgazdaságtudományi Intézet, Budapest, 2004. november 7-8.

    OpenAIRE

    B., B.; F., Sz.

    2005-01-01

    Az MTA Közgazdaságtudományi Intézet alapításának 50. évfordulójához kapcsolódó konferenciasorozat egyik rendezvénye az Átmenet a mezőgazdaságban - agrárgazdaságtan átmenetben (Transition in Agriculture - Agricultural Economics in Transition) című nemzetközi konferencia volt.

  8. Procédé intégré de traitement du gaz naturel Integrated Process for Natural Gas Treatment

    Directory of Open Access Journals (Sweden)

    Larue J.

    2006-11-01

    Full Text Available L'Institut français du pétrole a développé une nouvelle technique de traitement du gaz naturel, le procédé intégré IFPEXOL, basé sur une nouvelle mise en oeuvre de méthanol à basse température, qui incorpore dans un procédé unique les trois fonctions de déshydratation, extraction des liquides de gaz naturel (LGN et désacidification. Le procédé IFPEXOL se compose de deux sections successives : une première section IFPEX-1 de déshydratation et d'extraction des LGN, une deuxième section IFPEX-2 de désacidification si nécessaire. Pour chaque section, l'influence des paramètres principaux sur les performances du procédé est examinée. Après un programme de recherche et développement au laboratoire et sur une unité pilote, le procédé IFPEXOL a été industrialisé. La première unité IFPEX-1 a démarré en juin 1992 au Canada sur le champ d'East Gilby en association avec Petro-Canada; par la suite, 11 autres unités IFPEX-1, dont 7 sont en opération, ont été vendues. La section IFPEX-2 est en cours de commercialisation. The Institut français du pétrole has developed a new natural gas treatment technique, the integrated IFPEXOL process, based on the use of methanol at low temperature, and which includes 3 functions in only one step : dehydration, NGL recovery and acid gases removal. The IFPEXOL process is split into two successive sections : IFPEX-1 removes NGL and water, IFPEX-2 removes the acid gases when necessary. For each section, the influence of the main parameters on the process performances is examined. After a research and development program at laboratory scale and on a pilot plant, the IFPEXOL process has reached the industrial step. The first IFPEX-1 unit has started up in June 1992 in Canada at Petro-Canada's East Gilby field. Subsequently, 11 other units, of which 7 are running, have been licenced. The results obtained from the industrial plants confirm the simulation models. The IFPEX-2 section is in

  9. Application of a coupled ecosystem-chemical equilibrium model, DayCent-Chem, to stream and soil chemistry in a Rocky Mountain watershed

    Science.gov (United States)

    Hartman, M.D.; Baron, J.S.; Ojima, D.S.

    2007-01-01

    Atmospheric deposition of sulfur and nitrogen species have the potential to acidify terrestrial and aquatic ecosystems, but nitrate and ammonium are also critical nutrients for plant and microbial productivity. Both the ecological response and the hydrochemical response to atmospheric deposition are of interest to regulatory and land management agencies. We developed a non-spatial biogeochemical model to simulate soil and surface water chemistry by linking the daily version of the CENTURY ecosystem model (DayCent) with a low temperature aqueous geochemical model, PHREEQC. The coupled model, DayCent-Chem, simulates the daily dynamics of plant production, soil organic matter, cation exchange, mineral weathering, elution, stream discharge, and solute concentrations in soil water and stream flow. By aerially weighting the contributions of separate bedrock/talus and tundra simulations, the model was able to replicate the measured seasonal and annual stream chemistry for most solutes for Andrews Creek in Loch Vale watershed, Rocky Mountain National Park. Simulated soil chemistry, net primary production, live biomass, and soil organic matter for forest and tundra matched well with measurements. This model is appropriate for accurately describing ecosystem and surface water chemical response to atmospheric deposition and climate change. ?? 2006 Elsevier B.V. All rights reserved.

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

    Directory of Open Access Journals (Sweden)

    Anjaneyulu Yerramilli

    2010-01-01

    Full Text Available The fully coupled WRF/Chem (Weather Research and Forecasting/Chemistry model is used to simulate air quality in the Mississippi Gulf coastal region at a high resolution (4 km for a moderately severe summer ozone episode between 18 CST 7 and 18 CST 10 June 2006. The model sensitivity is studied for meteorological and gaseous criteria pollutants (O3, NO2 using three Planetary Boundary Layer (PBL and four land surface model (LSM schemes and comparison of model results with monitoring station observations. Results indicated that a few combinations of PBL and LSMs could reasonably produce realistic meteorological fields and that the combination of Yonsei University (YSU PBL and NOAH LSM provides best predictions for winds, temperature, humidity and mixed layer depth in the study region for the period of study. The diurnal range in ozone concentration is better estimated by the YSU PBL in association with either 5-layer or NOAH land surface model. The model seems to underestimate the ozone concentrations in the study domain because of underestimation of temperatures and overestimation of winds. The underestimation of NO2 by model suggests the necessity of examining the emission data in respect of its accurate representation at model resolution. Quantitative analysis for most monitoring stations indicates that the combination of YSU PBL with NOAH LSM provides the best results for various chemical species with minimum BIAS, RMSE, and high correlation values.

  11. 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.

  12. 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.

  13. Comment on “A model for phosphate glass topology considering the modifying ion sub-network” [J. Chem. Phys. 140, 154501 (2014)

    Energy Technology Data Exchange (ETDEWEB)

    Sidebottom, David L., E-mail: sidebottom@creighton.edu [Physics Department, Creighton University, 2500 California Plaza, Omaha, Nebraska 68178 (United States)

    2015-03-14

    In a recent paper, Hermansen, Mauro, and Yue [J. Chem. Phys. 140, 154501 (2014)] applied the temperature-dependent constraint theory to model both the glass transition temperature, T{sub g}, and fragility, m, of a series of binary alkali phosphate glasses of the form (R{sub 2}O){sub x}(P{sub 2}O{sub 5}){sub 1−x}, where R represents an alkali species. Key to their success seems to be the retention of linear constraints between the alkali ion (R{sup +}) and the non-bridging oxygens near T{sub g}, which allows the model to mimic a supposed minimum for both T{sub g}(x) and m(x) located near x = 0.2. However, the authors have overlooked several recent studies that clearly show there is no minimum in m(x). We argue that the retention of the alkali ion constraints at these temperatures is unjustified and question whether the model calculations can be revised to meet the actual experimental data. We also discuss alternative interpretations for the fragility based on two-state thermodynamics that can accurately account for its compositional dependence.

  14. In vivo identical reversibility of rad-bio-chem lesions in blood, bone marrow, liver, endocrine system and on the whole body

    International Nuclear Information System (INIS)

    The fundamental scientific researches of a new patented pharmaceutical product STANOSIMAGNE, was initiated, directed and developed since 1995, as interdisciplinary challenge for in vivo decorporation on natural way of radio-toxic uranium (235U) and radionuclides, and the treatment of lesions induced by radiation injury, or heavy metals. The synergic effect - decorporation and reversibility - for in vivo identical reversibility of rad-bio-chem lesions in blood, bone marrow, liver, endocrine system, derma and vital organs verifies and sustains the scientific discovery. The safety and efficiency of clinical administration of the medicine STANOSIMAGNE capsules and ointment is based on the non-clinic (pre-clinic) practical pharmacological research on 635 standard laboratory animals regarding the absence of any kind of toxicity. The pharmacology researches have been carried out, along with medical, pharmaceutical and biochemical didactic specialists, coming from the Laboratories Departments of Pharmacology, Phytochemistry, Biochemistry, Chemistry and Pharmaceutical Technique of the University of Medicine and Pharmacy 'Carol Davila', Bucharest. The treatment of the persons exposed to irradiation or heavy metals contamination, in risk areas, and the continuation of the pilot clinical studies on several cases, that could not be solved by regular medical methods and treatments, are in accordance with the Directive 2001/20/CE, of the Parliament of the European Union, which implement the norms of good practice, in clinical studies.(author)

  15. 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.

  16. 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.

  17. Pourquoi une revue scientifique internationale portant sur l’intégration des TIC en pédagogie universitaire ?

    Directory of Open Access Journals (Sweden)

    Thierry Karsenti

    2004-05-01

    Full Text Available Quelques années après avoir réalisé un film destiné à l’éducation en 1911, Thomas Edison a dit : « Les livres seront incessamment désuets. Les étudiants apprendront bientôt à travers leurs yeux. Il est possible d’enseigner toutes les facettes du savoir humain par le film. Notre système d’éducation sera complètement transformé d’ici dix ans ». Depuis la promesse d’Edison de révolutionner l’enseignement par le film, les expériences d’intégration des technologies en pédagogie universitaire ont connu plusieurs développements : l’utilisation du téléphone, de la radio, de la télévision, de la vidéo, de l’ordinateur, ainsi que des technologies de l’information et de la communication (TIC. Toutefois, depuis le début des années 1980, où, pour la seule fois de son histoire, Time Magazine reconnaissait l’importance de l’ordinateur en octroyant la palme de « personnalité » de l’année à une machine, c’est surtout l’ordinateur et Internet qui connaissent une popularité grandissante en pédagogie universitaire. Dans l’introduction du numéro, le rédacteur en chef de Time Magazine, John A. Meyers, écrivait : « Plusieurs candidats humains auraient pu représenter 1982, mais aucun ne symbolisera autant l’année qui vient de passer, ni ne sera considéré dans l’histoire comme aussi marquant qu’une machine : l’ordinateur ». De nos jours, les TIC, susceptibles de contribuer à la démocratisation de l’accès au savoir, sont d’une puissance et d’une convivialité que ne pouvait imaginer Edison. Elles combinent à la fois les textes, le son, l’image, l’interactivité, la programmation ; elles peuvent « enregistrer » et retransmettre aux quatre coins du globe. La société du savoir « promise dans les années 1970, vantée dans les années 1980 et envisagée dans les années 1990 avec un respect mêlé de crainte et d’incrédulité » est devenue, au XXIe siècle, une r

  18. 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

  19. WRF/Chem study of dry and wet deposition of trifluoroacetic acid produced from the atmospheric degradation of a few short-lived HFCs

    Science.gov (United States)

    Kazil, J.; McKeen, S. A.; Kim, S.; Ahmadov, R.; Grell, G. A.; Talukdar, R. K.; Ravishankara, A. R.

    2011-12-01

    HFC-134a (1,1,1,2-tetrafluoroethane) is the prevalent (used in >80% passenger cars and commercial vehicles worldwide) refrigerant in automobile air conditioning units (MACs). With an atmospheric lifetime of ~14 years and a global warming potential (GWP) of 1430 on a 100-year time horizon, HFC-134a does not meet current and expected requirements for MAC refrigerants in many parts of the world. Therefore, substitutes with lower GWP are being sought. One of the simplest way to achieve lower GWP is to use chemicals with shorter atmospheric lifetimes. In this work, we investigate the dry and wet deposition and the rainwater concentration of trifluoroacetic acid (TFA) produced by the atmospheric oxidation of 2,3,3,3-tetrafluoropropene (TFP) and 1,2,3,3,3-pentafluoropropene (PFP). The WRF/Chem model was used to calculate dry and wet TFA deposition over the contiguous USA during the May-September 2006 period that would result from replacing HFC-134a in MACs with a 1:1 molar ratio mixture of 2,3,3,3-tetrafluoropropene (TFP) and 1,2,3,3,3-pentafluoropropene (PFP). The simulation is evaluated by comparing observations of precipitation and sulfate wet deposition at stations of the National Atmospheric Deposition Program (NADP). Simulated precipitation and sulfate wet deposition correlate well with the observations, but exhibit a positive bias for precipitation and a negative bias for sulfate wet deposition. Atmospheric lifetimes of TFP and PFP against oxidation by the hydroxyl radical OH, a prognostic species in WRF/Chem, are ~5 and ~4 days in the simulation, respectively. The model setup allows the attribution of dry and wet TFA deposition to individual source regions (California, Houston, Chicago, and the remaining contiguous USA in this work). TFA deposition is highest in the eastern USA because of numerous large sources and high precipitation in the region. West of the Continental Divide, TFA deposition is significantly lower, and its origin is dominated by emissions from

  20. 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.

  1. Benchmarking of AREVA BWR FDIC-PEZOG model against first BFE3 cycle 15 application of On-Line NobleChem results

    International Nuclear Information System (INIS)

    The combination of AREVA's BWR FDIC-PEZOG tools allows the calculation of the total liftoff as a measure of fuel performance and a risk indicator for fuel reliability. The AREVA BWR FDIC tool is a crud modeling tool. The PEZOG tool models the platinum-enhanced zirconium oxide growth of fuel cladding when exposed to platinum during operation. Continuous effort to improve these tools used for the total liftoff calculations is illustrated by the benchmarking of the tools after the application of On-Line NobleChemTM at TVA Browns Ferry Unit 3 during Cycle 15. A set of runs using the modified FDIC-PEZOG model and actual plant water chemistry for Cycle 15 and partial data for Cycle 16 were performed. The updated results' deposit thickness and deposit composition predictions for EOC15 were compared to the measured data from EOC15 and are presented in this paper. The updated predicted deposit thickness matched the actual, measured value exactly. Predicted deposit composition near the fuel rod boundary, nearer to the bulk reactor water, and as an averaged deposit, as presented in the paper, compared extremely well with the measured data at EOC15. The updated AREVA methodology resulted in lower fuel oxide thickness predictions over the life of the fuel as compared to the initial evaluations for BFE3 by incorporating more recent experimental data on the thermal conductivity of zirconia; unnecessary conservatism in the prediction of the fuel oxide thickness over the life of the fuel was removed in the improved model. (authors)

  2. 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.

  3. A WRF-Chem Flash Rate Parameterization Scheme and LNOx Analysis of the 29-30 May 2012 Convective Event in Oklahoma During DC3

    Science.gov (United States)

    Cummings, Kristin A.; Pickering, Kenneth E.; Barth, M.; Weinheimer, A.; Bela, M.; Li, Y.; Allen, D.; Bruning, E.; MacGorman, D.; Rutledge, S.; Fuchs, B.; Pollack, I.; Ryerson, T.; Huntrieser, H.

    2014-01-01

    The Deep Convective Clouds and Chemistry (DC3) field campaign in 2012 provided a plethora of aircraft and ground-based observations (e.g., trace gases, lightning and radar) to study deep convective storms, their convective transport of trace gases, and associated lightning occurrence and production of nitrogen oxides (NOx). Based on the measurements taken of the 29-30 May 2012 Oklahoma thunderstorm, an analysis against a Weather Research and Forecasting Chemistry (WRF-Chem) model simulation of the same event at 3-km horizontal resolution was performed. One of the main objectives was to include various flash rate parameterization schemes (FRPSs) in the model and identify which scheme(s) best captured the flash rates observed by the National Lightning Detection Network (NLDN) and Oklahoma Lightning Mapping Array (LMA). The comparison indicates how well the schemes predicted the timing, location, and number of lightning flashes. The FRPSs implemented in the model were based on the simulated thunderstorms physical features, such as maximum vertical velocity, cloud top height, and updraft volume. Adjustment factors were applied to each FRPS to best capture the observed flash trend and a sensitivity study was performed to compare the range in model-simulated lightning-generated nitrogen oxides (LNOx) generated by each FRPS over the storms lifetime. Based on the best FRPS, model-simulated LNOx was compared against aircraft measured NOx. The trace gas analysis, along with the increased detail in the model specification of the vertical distribution of lightning flashes as suggested by the LMA data, provide guidance in determining the scenario of NO production per intracloud and cloud-to-ground flash that best matches the NOx mixing ratios observed by the aircraft.

  4. A Wrf-Chem Flash Rate Parameterization Scheme and LNO(x) Analysis of the 29-30 May 2012 Convective Event in Oklahoma During DC3

    Science.gov (United States)

    Cummings, Kristin A.; Pickering, Kenneth E.; Barth, M.; Weinheimer, A.; Bela, M.; Li, Y.; Allen, D.; Bruning, E.; MacGorman, D.; Rutledge, S.; Fuchs, B.; Pollack, I.; Ryerson, T.; Huntrieser, H.

    2014-01-01

    The Deep Convective Clouds and Chemistry (DC3) field campaign in 2012 provided a plethora of aircraft and ground-based observations (e.g., trace gases, lightning and radar) to study deep convective storms, their convective transport of trace gases, and associated lightning occurrence and production of nitrogen oxides (NOx). Based on the measurements taken of the 29-30 May 2012 Oklahoma thunderstorm, an analysis against a Weather Research and Forecasting Chemistry (WRF-Chem) model simulation of the same event at 3-km horizontal resolution was performed. One of the main objectives was to include various flash rate parameterization schemes (FRPSs) in the model and identify which scheme(s) best captured the flash rates observed by the National Lightning Detection Network (NLDN) and Oklahoma Lightning Mapping Array (LMA). The comparison indicates how well the schemes predicted the timing, location, and number of lightning flashes. The FRPSs implemented in the model were based on the simulated thunderstorms physical features, such as maximum vertical velocity, cloud top height, and updraft volume. Adjustment factors were added to each FRPS to best capture the observed flash trend and a sensitivity study was performed to compare the range in model-simulated lightning-generated nitrogen oxides (LNOx) generated by each FRPS over the storms lifetime. Based on the best FRPS, model-simulated LNOx was compared against aircraft measured NOx. The trace gas analysis, along with the increased detail in the model specification of the vertical distribution of lightning flashes as suggested by the LMA data, provide guidance in determining the scenario of NO production per intracloud and cloud-to-ground flash that best matches the NOx mixing ratios observed by the aircraft.

  5. 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.

  6. 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.

  7. Proton Donor/acceptor Propensities of Ammonia: Rotational Studies of its Molecular Complexes with Organic Molecules

    Science.gov (United States)

    Giuliano, Barbara M.; Maris, Assimo; Melandri, Sonia; Favero, Laura B.; Evangelisti, Luca; Caminati, Walther

    2009-06-01

    We studied the rotational spectra of the adducts of ammonia with several organic molecules, namely tert-butanol, glycidol, ethyl alcohol, anisol and 1,4-difluorobenzene. The adducts with glycidol and ethanol have been observed for both conformers of the substrate molecule. Based on the rotational and ^{14}N quadrupole coupling constants of the various complexes, we found a considerably different behaviour of ammonia, with respect to water, in its proton donor/acceptor double role. In the interaction with the three alcohol molecules, NH_{3} acts as a proton acceptor and the OH groups as a proton donor. However, in the case of glycidol-NH_{3}, a secundary N-H\\cdotsO interaction occurrs between ammonia and the ether oxygen. This interaction generates a sizable V_{3} barrier to the internal rotation of the NH_{3} moiety, while NH_{3} undergoes a free rotation in tert-butanol-NH_{3} and in ethanol-NH_{3}. As to the anisole-NH_{3} and 1,4-difluorobenzene-NH_{3} complexes, the NH_{3} group explicits its double proton donor/acceptor role, although through two weak (C_{Me}-H\\cdotsN and N-H\\cdotsπ) H-bonds. There is, however, an important difference between the two complexes, because in the first one NH_{3} lies out of the aromatic plane, while in the second one it is in the plane of the aromatic ring. B. M. Giuliano, M. C. Castrovilli, A. Maris, S. Melandri, W. Caminati and E. A. Cohen, Chem.Phys.Lett., 2008, 463, 330 B. M. Giuliano, S. Melandri, A. Maris, L. B. Favero and W. Caminati, Angew.Chem.Int.Ed., 2009, 48, 1102

  8. Périmètres irrigués gérés par les agriculteurs: quelle intégration des dynamiques territoriales? Le cas du Moyen Sebou

    Directory of Open Access Journals (Sweden)

    Zakaria Kadiri

    2014-11-01

    Full Text Available Au Maroc, la gestion par les agriculteurs de périmètres irrigués impliquant des équipements hydrauliques conséquents, a souvent été considérée comme aboutissant à des résultats mitigés. Nous proposons de tirer des enseignements de l’expérience du projet Moyen Sebou. Ce projet a été présenté comme une « vitrine » de la gestion participative en irrigation, aboutissant à un fonctionnement du périmètre très différencié d’une zone à l’autre. Au-delà du service d’eau et de la mise en valeur, ce périmètre irrigué a constitué de nouveaux espaces, que les agriculteurs se sont appropriés et qui se sont intégrés aux dynamiques territoriales. Ils ont permis aux agriculteurs de prendre un rôle central dans les relations entre acteurs pour le développement agricole et pour la gestion des territoires. Ces nouveaux rôles ainsi que l’émergence de jeunes leaders ont, à leur tour, joué un rôle important dans la capacité des agriculteurs à gérer une partie du périmètre irrigué. Cependant, les projets d’aménagement en cours, y compris celui de la 2ème tranche d’irrigation au Moyen Sebou, n’intègrent que partiellement ces évolutions des capacités des agriculteurs et cette intégration des périmètres dans les territoires ruraux.

  9. Formation et transformation de défauts ponctuels par insolation UV dans les diélectriques à base de silice: application à l'intégration de composants optiques sur fibre

    Science.gov (United States)

    Boukenter, A.; Goutaland, F.; Kuswanto, H.; Marin, E.; Meunier, J. P.; Ouerdane, Y.

    2003-06-01

    La présence dans les verres germanosilicates de défauts ponctuels résultants de défauts de liaisons interatomiques ou de stœchiométrie peut être à l'origine d'une modification photoinduite sous insolation UV de leur indice de réfraction. Cette modification est mise à profit pour induire une modulation périodique ou variable de l'indice permettant la réalisation de composants optiques intégrés sur fibre: filtres, miroirs, compensateurs de dispersion chromatique, étireur-compresseur d'impulsion optique.. .

  10. L’adhésion à l’allocation universelle et à la couverture maladie universelle   : intérêt personnel ou valeurs sociales  ?

    OpenAIRE

    Christine Le CLAINCHE

    2006-01-01

    Dans cet article, j’analyse le soutien populaire à la proposition de revenu minimum et au droit universel aux soins de santé en France (connu sous le nom de Couverture Maladie Universelle CMU). J’étudie ensuite le raisonnement –intérêt personnel ou valeurs sociales- qui peut être avancé pour un tel soutien. En utilisant un échantillon représentatif de la population française, je montre que ce sont les deux qui l’expliquent, bien que l’effet des valeurs sociales soit plus important que celui d...

  11. Diagnostic des Besoins et des Demandes Spécifiques des Bénéficiaires de Pays Tiers du Contrat d’Accueil et d’Intégration

    OpenAIRE

    Baumann, Michèle; Bucki, Barbara; Karathanasi, Chrysoula; Odero, Angela

    2015-01-01

    Les buts du projet ont été : • Obtenir une photographie des profils sociodémographiques et économiques des 2547 signataires du CAI dont 1130 sont issus de pays tiers • Etablir un diagnostic quantitatif et qualitatif de leurs besoins spécifiques concernant le dispositif du CAI et ses prestations, de ses retombées sur l’intégration et la qualité de vie. Les objectifs du projet • Décrire le profil socioéconomique des signataires de PT au regard de celui des signataires issus de l’UE et des donné...

  12. Principes et méthodes pour l'intégration et l'optimisation du pilotage des systèmes de production et des chaînes logistiques

    OpenAIRE

    Botta-Genoulaz, Valerie

    2005-01-01

    La mondialisation, un paysage international mouvant, l'accélération des échanges, l'apparition de nouveaux marchés, un nouvel environnement sociétal, ... toutes ces tendances induisent une forte interdépendance entre les fonctions (internes et externes à l'entreprise) et conduisent à une approche globale de l'entreprise et de sa chaîne logistique en générant un besoin croissant de réactivité, de flexibilité, d'interconnexion, de communication et de partage d'information. Il s'agit d'intégrati...

  13. Concevoir des itinéraires techniques intégrés pour le colza d'hiver : les acquis d’aujourd’hui et les défis de demain

    OpenAIRE

    Valentin-Morison, Muriel; Pinochet, X

    2010-01-01

    Parmi les grandes cultures le colza est une culture particulièrement exposée à de nombreux bioagresseurs, ce qui se traduit par un IFT de 6,1 en 2006. Néanmoins, l’intérêt agronomique de cette culture, son importance dans les successions du nord de la France et les objectifs ministériels de réduction des produits phytosanitaires, justifient très largement de travailler à l’adaptation des systèmes de culture de manière à améliorer son bilan environnemental. L’objectif de cet article est de syn...

  14. Comments on Triassi et al. Environmental Pollution from Illegal Waste Disposal and Health Effects: A Review on the “Triangle of Death”. Int. J. Environ. Res. Public Health 2015, 12, 1216–1236

    Directory of Open Access Journals (Sweden)

    Maurizio Bifulco

    2015-03-01

    Full Text Available A recent paper was published on Int. J. Environ. Res. Public Health addressing the so-called “Triangle of Death” linked to waste crisis in the Southern Italy [1]. Three decades of illegal waste management including uncontrolled disposal of toxic and industrial material, land filling and unauthorized incineration have transformed these Italian areas, into the poisoned dustbin of the country, the “Triangle of Death” also called “Land of Fires” [2,3], characterized by the presence of a widespread organized crime, a huge social and economic disintegration, a high population density with large migration flows. [...

  15. Simulation d'une structure générique RC-IGBT sans "tension de retournement" adaptée à l'intégration monolithique de cellules de commutation sur puce Si

    OpenAIRE

    Lale, Adem; Bourennane , Abdelhakim; El khadiry, Abdelilah; Richardeau, Frédéric

    2014-01-01

    Une structure IGBT à conduction inverse (RC- IGBT) qui intègre de manière monolithique un IGBT pour la conduction directe et un thyristor auto-amorçable pour la conduction inverse est proposée. Contrairement au RC-IGBT classique, cette nouvelle structure ne présente pas de snapback [1-2] en mode de conduction direct. Le fonctionnement du RC- IGBT que nous proposons a été étudié par des simulations physiques 2D en statique et en dynamique. La structure proposée est ensuite utilisée pour créer ...

  16. An Intrabody Drug (rAAV6-INT41) Reduces the Binding of N-Terminal Huntingtin Fragment(s) to DNA to Basal Levels in PC12 Cells and Delays Cognitive Loss in the R6/2 Animal Model

    Science.gov (United States)

    2016-01-01

    Huntington's disease (HD) is a fatal progressive disease linked to expansion of glutamine repeats in the huntingtin protein and characterized by the progressive loss of cognitive and motor function. We show that expression of a mutant human huntingtin exon-1-GFP fusion construct results in nonspecific gene dysregulation that is significantly reduced by 50% due to coexpression of INT41, an intrabody specific for the proline-rich region of the huntingtin protein. Using stable PC12 cell lines expressing either inducible human mutant huntingtin (mHtt, Q73) or normal huntingtin (nHtt, Q23), we investigated the effect of rAAV6-INT41, an adeno-associated virus vector with the INT41 coding sequence, on the subcellular distribution of Htt. Compartmental fractionation 8 days after induction of Htt showed a 6-fold increased association of a dominate N-terminal mHtt fragment with DNA compared to N-terminal nHtt. Transduction with rAAV6-INT41 reduced DNA binding of N-terminal mHtt 6.5-fold in the nucleus and reduced nuclear translocation of the detected fragments. Subsequently, when rAAV6-INT41 is delivered to the striatum in the R6/2 mouse model, treated female mice exhibited executive function statistically indistinguishable from wild type, accompanied by reductions in Htt aggregates in the striatum, suggesting that rAAV6-INT41 is promising as a gene therapy for Huntington's disease. PMID:27595037

  17. An Intrabody Drug (rAAV6-INT41) Reduces the Binding of N-Terminal Huntingtin Fragment(s) to DNA to Basal Levels in PC12 Cells and Delays Cognitive Loss in the R6/2 Animal Model.

    Science.gov (United States)

    Amaro, I Alexandra; Henderson, Lee A

    2016-01-01

    Huntington's disease (HD) is a fatal progressive disease linked to expansion of glutamine repeats in the huntingtin protein and characterized by the progressive loss of cognitive and motor function. We show that expression of a mutant human huntingtin exon-1-GFP fusion construct results in nonspecific gene dysregulation that is significantly reduced by 50% due to coexpression of INT41, an intrabody specific for the proline-rich region of the huntingtin protein. Using stable PC12 cell lines expressing either inducible human mutant huntingtin (mHtt, Q73) or normal huntingtin (nHtt, Q23), we investigated the effect of rAAV6-INT41, an adeno-associated virus vector with the INT41 coding sequence, on the subcellular distribution of Htt. Compartmental fractionation 8 days after induction of Htt showed a 6-fold increased association of a dominate N-terminal mHtt fragment with DNA compared to N-terminal nHtt. Transduction with rAAV6-INT41 reduced DNA binding of N-terminal mHtt 6.5-fold in the nucleus and reduced nuclear translocation of the detected fragments. Subsequently, when rAAV6-INT41 is delivered to the striatum in the R6/2 mouse model, treated female mice exhibited executive function statistically indistinguishable from wild type, accompanied by reductions in Htt aggregates in the striatum, suggesting that rAAV6-INT41 is promising as a gene therapy for Huntington's disease. PMID:27595037

  18. 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

  19. 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

  20. 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.

  1. 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

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    J. Liu

    2010-08-01

    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 at 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 lower troposphere (LT to 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 an improved agreement with observed CO in the LT and middle troposphere (MT, but CO 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 imply that too much CO has been transported from fires in northern Africa to the UT in the model during burning season, perhaps as

  2. 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

  3. Application of WRF/Chem-MADRID and WRF/Polyphemus in Europe – Part 1: Model description and evaluation of meteorological predictions

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    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

  4. 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

  5. Impact of natural and anthropogenic aerosols on stratocumulus and precipitation in the Southeast Pacific: a regional modelling study using WRF-Chem

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    Q. Yang

    2012-06-01

    Full Text Available Cloud-system resolving simulations with the chemistry version of the Weather Research and Forecasting (WRF-Chem model are used to quantify the relative impacts of regional anthropogenic and oceanic emissions on changes in aerosol properties, cloud macro- and microphysics, and cloud radiative forcing over the Southeast Pacific (SEP during the VAMOS Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx (15 October–16 November 2008. Two distinct regions are identified. The near-coast polluted region is characterized by the strong suppression of non-sea-salt particle activation due to sea-salt particles, a dominant role of first over second indirect effects, low surface precipitation rates, and limited impact of aerosols associated with anthropogenic emissions on clouds. The effects of natural marine aerosols on cloud properties (e.g., cloud optical depth and cloud-top and cloud-base heights, precipitation, and the top of atmosphere and surface shortwave fluxes counteract those of anthropogenic aerosols over this region. The relatively clean remote region is characterized by large contributions of aerosols from non-local sources (lateral boundaries, much stronger drizzle at the surface, and high aerosol-cloud-precipitation interactions under a scenario of five-fold increase in anthropogenic emissions. Clouds in this clean region are quite sensitive (e.g., a 13% increase in cloud-top height and a 9% increase in surface albedo to a moderate increase (25% of the reference case in cloud condensation nuclei (CCN concentration produced by a five-fold increase in regional anthropogenic emissions. The reduction of precipitation due to this increase in anthropogenic aerosols more than doubles the aerosol lifetime in the clean marine boundary layer. Therefore, the aerosol impacts on precipitation are amplified by the positive feedback of precipitation on aerosol, which ultimately alters the cloud micro- and macro-physical properties, leading to

  6. Impact of natural and anthropogenic aerosols on stratocumulus and precipitation in the Southeast Pacific: a regional modelling study using WRF-Chem

    Directory of Open Access Journals (Sweden)

    Q. Yang

    2012-09-01

    Full Text Available Cloud-system resolving simulations with the chemistry version of the Weather Research and Forecasting (WRF-Chem model are used to quantify the relative impacts of regional anthropogenic and oceanic emissions on changes in aerosol properties, cloud macro- and microphysics, and cloud radiative forcing over the Southeast Pacific (SEP during the VAMOS Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx (15 October–16 November 2008. Two distinct regions are identified. The near-coast polluted region is characterized by low surface precipitation rates, the strong suppression of non-sea-salt particle activation due to sea-salt particles, a predominant albedo effect in aerosol indirect effects, and limited impact of aerosols associated with anthropogenic emissions on clouds. Opposite sensitivities to natural marine and anthropogenic aerosol perturbations are seen in cloud properties (e.g., cloud optical depth and cloud-top and cloud-base heights, precipitation, and the top-of-atmosphere and surface shortwave fluxes over this region. The relatively clean remote region is characterized by large contributions of aerosols from non-regional sources (lateral boundaries and much stronger drizzle at the surface. Under a scenario of five-fold increase in regional anthropogenic emissions, this relatively clean region shows large cloud responses, for example, a 13% increase in cloud-top height and a 9% increase in albedo in response to a moderate increase (25% of the reference case in cloud condensation nuclei (CCN concentration. The reduction of precipitation due to this increase in anthropogenic aerosols more than doubles the aerosol lifetime in the clean marine boundary layer. Therefore, the aerosol impacts on precipitation are amplified by the positive feedback of precipitation on aerosol, which ultimately alters the cloud micro- and macro-physical properties, leading to strong aerosol-cloud-precipitation interactions. The high sensitivity is

  7. Sensitivity of chemical transport model simulations to the duration of chemical and transport operators: a case study with GEOS-Chem v10-01

    Science.gov (United States)

    Philip, S.; Martin, R. V.; Keller, C. A.

    2015-11-01

    Chemical 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 chemical transport model at different temporal and spatial resolutions to examine the sensitivity of simulated atmospheric composition to temporal resolution. Subsequently, we compare the tracers simulated with operator durations from 10 to 60 min as typically used by global chemical transport models, and identify the timesteps that optimize both computational expense and simulation accuracy. We found that longer transport timesteps increase 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 at longer transport timesteps. Longer chemical timesteps decrease sulfate and ammonium but increase nitrate due to feedbacks with in-cloud sulfur dioxide oxidation and aerosol thermodynamics. The simulation duration decreases by an order of magnitude from fine (5 min) to coarse (60 min) temporal resolution. We assess the change in simulation accuracy with resolution by comparing the root mean square difference in ground-level concentrations of nitrogen oxides, ozone, carbon monoxide and secondary inorganic aerosols with a finer temporal or spatial resolution taken as truth. Simulation error for these species increases by more than a factor of 5 from the shortest (5 min) to longest (60 min) temporal resolution. Chemical timesteps twice that of the transport timestep offer more simulation accuracy per unit computation. However, simulation error from coarser spatial resolution generally exceeds that from longer timesteps; e.g. degrading from 2° × 2.5° to 4° × 5

  8. Inverse modeling and mapping US air quality influences of inorganic PM2.5 precursor emissions using the adjoint of GEOS-Chem

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    D. T. Shindell

    2008-08-01

    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

  9. Application of Weather Research and Forecasting Model with Chemistry (WRF/Chem) over northern China: Sensitivity study, comparative evaluation, and policy implications

    Science.gov (United States)

    Wang, Litao; Zhang, Yang; Wang, Kai; Zheng, Bo; Zhang, Qiang; Wei, Wei

    2016-01-01

    An extremely severe and persistent haze event occurred over the middle and eastern China in January 2013, with the record-breaking high concentrations of fine particulate matter (PM2.5). In this study, an online-coupled meteorology-air quality model, the Weather Research and Forecasting Model with Chemistry (WRF/Chem), is applied to simulate this pollution episode over East Asia and northern China at 36- and 12-km grid resolutions. A number of simulations are conducted to examine the sensitivities of the model predictions to various physical schemes. The results show that all simulations give similar predictions for temperature, wind speed, wind direction, and humidity, but large variations exist in the prediction for precipitation. The concentrations of PM2.5, particulate matter with aerodynamic diameter of 10 μm or less (PM10), sulfur dioxide (SO2), and nitrogen dioxide (NO2) are overpredicted partially due to the lack of wet scavenging by the chemistry-aerosol option with the 1999 version of the Statewide Air Pollution Research Center (SAPRC-99) mechanism with the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) and the Volatility Basis Set (VBS) for secondary organic aerosol formation. The optimal set of configurations with the best performance is the simulation with the Gorddard shortwave and RRTM longwave radiation schemes, the Purdue Lin microphysics scheme, the Kain-Fritsch cumulus scheme, and a nudging coefficient of 1 × 10-5 for water vapor mixing ratio. The emission sensitivity simulations show that the PM2.5 concentrations are most sensitive to nitrogen oxide (NOx) and SO2 emissions in northern China, but to NOx and ammonia (NH3) emissions in southern China. 30% NOx emission reductions may result in an increase in PM2.5 concentrations in northern China because of the NH3-rich and volatile organic compound (VOC) limited conditions over this area. VOC emission reductions will lead to a decrease in PM2.5 concentrations in eastern China

  10. Decadal evaluation of regional climate, air quality, and their interactions over the continental US and their interactions using WRF/Chem version 3.6.1

    Science.gov (United States)

    Yahya, Khairunnisa; Wang, Kai; Campbell, Patrick; Glotfelty, Timothy; He, Jian; Zhang, Yang

    2016-02-01

    The Weather Research and Forecasting model with Chemistry (WRF/Chem) v3.6.1 with the Carbon Bond 2005 (CB05) gas-phase mechanism is evaluated for its first decadal application during 2001-2010 using the Representative Concentration Pathway 8.5 (RCP 8.5) emissions to assess its capability and appropriateness for long-term climatological simulations. The initial and boundary conditions are downscaled from the modified Community Earth System Model/Community Atmosphere Model (CESM/CAM5) v1.2.2. The meteorological initial and boundary conditions are bias-corrected using the National Center for Environmental Protection's Final (FNL) Operational Global Analysis data. Climatological evaluations are carried out for meteorological, chemical, and aerosol-cloud-radiation variables against data from surface networks and satellite retrievals. The model performs very well for the 2 m temperature (T2) for the 10-year period, with only a small cold bias of -0.3 °C. Biases in other meteorological variables including relative humidity at 2 m, wind speed at 10 m, and precipitation tend to be site- and season-specific; however, with the exception of T2, consistent annual biases exist for most of the years from 2001 to 2010. Ozone mixing ratios are slightly overpredicted at both urban and rural locations with a normalized mean bias (NMB) of 9.7 % but underpredicted at rural locations with an NMB of -8.8 %. PM2.5 concentrations are moderately overpredicted with an NMB of 23.3 % at rural sites but slightly underpredicted with an NMB of -10.8 % at urban/suburban sites. In general, the model performs relatively well for chemical and meteorological variables, and not as well for aerosol-cloud-radiation variables. Cloud-aerosol variables including aerosol optical depth, cloud water path, cloud optical thickness, and cloud droplet number concentration are generally underpredicted on average across the continental US. Overpredictions of several cloud variables over the eastern US result in

  11. O intérprete universitário da Língua Brasileira de Sinais na cidade de Curitiba A sign language university level interpreter working in the city of Curitiba

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    Ana Cristina Guarinello

    2008-04-01

    Full Text Available No Brasil, o trabalho com intérpretes em Língua Brasileira de Sinais iniciou-se nos anos 80 e pode, dessa forma, ser considerado recente, assim como também é recente a legitimidade da sua importância que ainda está em processo de consolidação. A presente pesquisa tem como principal objetivo discutir e explicitar questões relativas ao trabalho de intérpretes de língua de sinais em uma universidade e dois centros universitários particulares da cidade de Curitiba. Para isto foram aplicados dois questionários para dois grupos distintos, um voltado para os intérpretes que atuam em universidades da cidade de Curitiba, e outro voltado para os surdos universitários que possuem intérpretes em sala de aula. Ambos os questionários continham questões abertas e fechadas. De acordo com as análises dos dados, constatou-se a importância dos intérpretes em sala de aula para o processo de aprendizagem dos estudantes surdos. Contudo, verificou-se também uma série de questões que subjaze a discussão sobre a efetividade no contexto da interpretação, tais como: qualidade na formação dos intérpretes, conhecimento antecipado da disciplina para a tradução, dificuldade na relação Língua Portuguesa/LIBRAS, relação intérprete/professor, dentre outras. A partir dessas considerações, vemos que, no cenário da educação dos surdos brasileiros, essas questões apenas refletem o descaso das autoridades com relação à educação dessa população, assim como evidenciam as dificuldades lingüísticas e sociais relativas à surdez. Esse trabalho apresenta-se, nessa direção, como o início de uma reflexão sobre o contexto do intérprete universitário, porém, muito ainda precisa ser entendido para que mudanças mais efetivas possam ser realizadas.In Brazil, work with Brazilian sign language (Libras interpreters began in the eighties, so this can be said to be a recent proposal, as is recent the consideration of sign language as a

  12. Orientations pour l'intégration des TICE dans l'enseignement du français en Syrie. L'exemple du centre de documentation pédagogique de Damas.

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    Christelle Demange-Ducrot

    2005-09-01

    Full Text Available Le secteur éducatif syrien souhaite orienter son action vers les nouvelles technologies de l'information et la sensibilisation du public scolaire aux applications de l'informatique dans le domaine éducatif et en particulier dans le cadre de l'enseignement des langues. Dans l'enseignement-apprentissage des langues, les apports des TICE sont nombreux, mais là où elles apportent sans doute la plus grande plus-value, c'est lors de la mise en place de projets de classe motivants et valorisants, intégrés à des projets de communication authentique. Partant de ce constat, le Centre de Documentation Pédagogique de Damas forme les enseignants de français syriens à l'intégration des TICE dans des projets pédagogiques de classe mettant en œuvre des activités créatives et stimulantes pour communiquer en français. Jusqu'alors, les formations ont centré leurs efforts sur les bases de l'environnement informatique et de la bureautique, avec pour parti pris l'utilisation de logiciels libres. L'année 2005 marquera le lancement et l'expérimentation du dispositif de formation continue à distance destiné aux professeurs de français dans le domaine des TICE.

  13. Aulas de ciências para surdos: estudos sobre a produção do discurso de intérpretes de LIBRAS e professores de ciências

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    Walquíria Dutra de Oliveira

    2015-06-01

    Full Text Available O bilinguismo na educação de surdos pressupõe a língua de sinais como primeira língua do surdo e, com a inclusão escolar, os alunos surdos foram inseridos em instituições regulares de ensino, implicando uma nova estrutura da sala de aula. O ensino de ciências para surdos é um desafio, pois o aluno surdo utiliza uma língua diferente da do professor, e necessita de um intérprete de LIBRAS para ter acesso ao corpo de conhecimentos mediados por ele. A investigação objetivou analisar a produção de narrativas (um gênero do discurso de professores e intérpretes de LIBRAS sobre a aula de ciências para surdos. As narrativas foram produzidas no “diário de aula”, e foram analisadas pela técnica de análise de conteúdo. Nossos resultados apontam que o bilinguismo ainda não permeia a sala de aula inclusiva, e que a barreira linguística é a maior dificuldade encontrada no aprendizado dos conhecimentos científicos pelos alunos surdos.

  14. 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

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    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

  15. WRF-Chem model predictions of the regional impacts of N2O5 heterogeneous processes on night-time chemistry over north-western Europe

    Directory of Open Access Journals (Sweden)

    D. Lowe

    2015-02-01

    Full Text Available Chemical modelling studies have been conducted over north-western Europe in summer conditions, showing that night-time dinitrogen pentoxide (N2O5 heterogeneous reactive uptake is important regionally in modulating particulate nitrate and has a~modest influence on oxidative chemistry. Results from Weather Research and Forecasting model with Chemistry (WRF-Chem model simulations, run with a detailed volatile organic compound (VOC gas-phase chemistry scheme and the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC sectional aerosol scheme, were compared with a series of airborne gas and particulate measurements made over the UK in July 2010. Modelled mixing ratios of key gas-phase species were reasonably accurate (correlations with measurements of 0.7–0.9 for NO2 and O3. However modelled loadings of particulate species were less accurate (correlation with measurements for particulate sulfate and ammonium were between 0.0 and 0.6. Sulfate mass loadings were particularly low (modelled means of 0.5–0.7 μg kg−1air, compared with measurements of 1.0–1.5 μg kg−1air. Two flights from the campaign were used as test cases – one with low relative humidity (RH (60–70%, the other with high RH (80–90%. N2O5 heterogeneous chemistry was found to not be important in the low-RH test case; but in the high-RH test case it had a strong effect and significantly improved the agreement between modelled and measured NO3 and N2O5. When the model failed to capture atmospheric RH correctly, the modelled NO3 and N2O5 mixing ratios for these flights differed significantly from the measurements. This demonstrates that, for regional modelling which involves heterogeneous processes, it is essential to capture the ambient temperature and water vapour profiles. The night-time NO3 oxidation of VOCs across the whole region was found to be 100–300 times slower than the daytime OH oxidation of these compounds. The difference in contribution was less

  16. 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

    2014-01-01

    Full Text Available A source-oriented version of the Weather Research and Forecasting model with chemistry (SOWC, hereinafter was developed. SOWC separately tracks primary particles with different hygroscopic properties rather than instantaneously combining them into an internal mixture. This 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. SOWC more realistically 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 in the San Joaquin Valley (SJV during the California Regional PM10 / PM2.5 Air Quality Study (CRPAQS was chosen for the initial application of the new modeling system. 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. Differences were identified between predictions from the source oriented vs. the internally mixed representation of particles with meteorological feedbacks in WRF/Chem for a number of meteorological parameters: aerosol extinction coefficients, downward shortwave flux, planetary boundary layer depth, and primary and secondary particulate matter concentrations. Comparisons with observations show that SOWC predicts particle scattering coefficients more accurately than the internally mixed model. Downward shortwave radiation predicted by SOWC is enhanced by ~1% at ground level chiefly because diesel engine particles in the source-oriented mixture are not artificially coated with material that

  17. 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 oxides and non-methane volatile organic compounds, the meteorological dependence of natural emissions, and other resolution-dependent processes. The relatively long lifetime of CO allows for the enhancement to be accumulated and carried across the globe. We find that the two-way coupled simulation increases the global tropospheric mean CO concentrations in 2009 by 10.4%, with a greater enhancement at 13.3% in the Northern Hemisphere. Coincidently, the global tropospheric mean hydroxyl radical (OH is reduced by 4.2% (as compared to the interannual variability of OH at 2.3%, resulting in a 4.2% enhancement in the methyl chloroform lifetime (MCF, via reaction with tropospheric OH. The resulting CO

  18. Sur la reconnaissance de la compétence exclusive des groupements religieux afin d‘instaurer leur structure intrinsèque et les normes intérieures des relations en tant qu’une des garanties ...

    Directory of Open Access Journals (Sweden)

    Philip Ryabykh

    2012-11-01

    Full Text Available Version étendue de la déclaration de l'Eglise orthodoxe russe, en tant que tierce partie dans l’affaire «Syndicat “Le Bon Pasteur” c. Roumanie» (requête 2330/09, envoyée à la Grande Chambre de la Cour européenne des droits de l'hommeSOMMAIRE: 1. Brève histoire de l’affaire – 2. Préambule – 3. Protection de la compétence exclusive des groupements religieux en vue d’instaurer leur structure intrinsèque et les normes intérieures des relations au point de vue de la législation de la Roumanie – 4. Application du principe de l’autonomie des groupements religieux et du principe de l’inadmissibilité d’intervenir pour l’État aux affaires intérieures des groupements religieux – 5. Non-contradiction de la Convention des exigences intérieures des groupements religieux sur la loyauté et la conformité des personnes se trouvant dans les relations de service avec le groupement religieux – 6. Absence des raisons fournies par les faits juridiques suffisantes et justifiant réellement l’assimilation (la mise au même niveau des groupements religieux avec n’importe quelles autres organisations-employeurs dans la sphère de la réglementation des relations de travail – 7. Légalité de l’instauration des restrictions à la création et les activités des syndicats dans les certaines sphères des relations publiques – 8. Compétence de la Roumanie de fixer dans la législation les restrictions à la liberté des syndicats conformément à la sphère des relations religieuses – 9. Signification des résultats du jugement de l’affaire «Syndicat “Le Bon Pasteur” c. Roumanie» (requête 2330/09 pour L’Église Orthodoxe Russe- 10. Conclusion.

  19. Ammonium-ionipitoisuuden säilyminen laboratorioprosessissa ja laitevertailu PocketChemTMBa 4430 –(NH4+)vieritestilaitteella ja Cobas Integra 400 plus -analysaattorilla spiroergometria laktaattinäyttein -tutkimuksessa

    OpenAIRE

    Korhonen, Satu; Väänänen, Heini

    2012-01-01

    Opinnäytetyö toteutettiin Meilahden kliinisen fysiologian laboratorion toivomuksesta. Työssä tehtiin PocketChemTMBa 4430 –ammonium-ionivieritestilaitteen ja Cobas Integra 400 plus -analysaattorin välinen laitevertailu, jolla selvitettiin antaako vieritestilaite Meilahden laboratoriossa ammonium-ionimääritykseen käytettävän Cobas Intergran kanssa yhteneviä tuloksia. Työssä selvitettiin myös vaikuttaako laboratorioprosessi spiroergometria laktaatti-näyttein –tutkimuksen aikana otettujen verinäy...

  20. Part I: Reverse-docking studies of a squaramide-catalyzed conjugate addition of a diketone to a nitro-olefin Part II: The development of ChemSort: an education game for organic chemistry

    Science.gov (United States)

    Granger, Jenna Christine

    Part 1: Reverse-docking studies of a squaramide-catalyzed conjugate addition of a diketone to a nitro-olefin. Asymmetric organocatalysis, the catalysis of asymmetric reactions by small organic molecules, is a rapidly growing field within organic synthesis. The ability to rationally design organocatalysts is therefore of increasing interest to organic chemists. Computational chemistry is quickly proving to be an extremely successful method for understanding and predicting the roles of organocatalysts, and therefore is certain to be of use in the rational design of such catalysts. A methodology for reverse-docking flexible organocatalysts to rigid transition state models of asymmetric reactions has been previously developed by the Deslongchamps group. The investigation of Rawal's squaramide-based organocatalyst for the addition of a diketone to a nitro-olefin is described, and the results of the reverse docking of Rawal's catalyst to the geometry optimized transition state models of the uncatalyzed reaction for both the R and S-product enantiomers are presented. The results of this study indicate a preference for binding of the organocatalyst to the R-enantiomer transition state model with a predicted enantiomeric excess of 99%, which is consistent with the experimental results. A plausible geometric model of the transition state for the catalyzed reaction is also presented. The success of this study demonstrates the credibility of using reverse docking methods for the rational design of asymmetric organocatalysts. Part 2: The development of ChemSort: an educational game for organic chemistry. With the advent of the millennial learner, we need to rethink traditional classroom approaches to science learning in terms of goals, approaches, and assessments. Digital simulations and games hold much promise in support of this educational shift. Although the idea of using games for education is not a new one, well-designed computer-based "serious games" are only beginning to

  1. Kinetic and product studies of Criegee intermediate reactions with halogenated and non-halogenated carboxylic acids and their implications in the troposphere

    Science.gov (United States)

    Chhantyal-Pun, Rabi; Rotavera, Brandon; Eskola, Arkke; Taatjes, Craig; Percival, Carl; Shallcross, Dudley; Orr-Ewing, Andrew

    2016-04-01

    Criegee intermediates are important species formed during the ozonolysis of alkenes. Direct measurement and modelling studies have shown that reactions of stabilized Criegee intermediates with species like SO2 and NO2 may have a significant effect in tropospheric chemistry.[1, 2] Reaction rates of Criegee intermediates with simple carboxylic acids like HCOOH and CH3COOH have been shown to be near the collision limit and may be a significant sink for these otherwise stable species in the atmosphere.[3, 4] Results obtained from our time-resolved Cavity Ring-Down Spectroscopy (CRDS) apparatus[5] for reactions of the Criegee intermediates, CH2OO and (CH3)2COO with various halogenated (CF3COOH, CF3CF2COOH, CClF2COOH and CHCl2COOH) and non-halogenated (HCOOH and CH3COOH) carboxylic acids will be presented, together with Structure Activity Relationship (SAR) based on these observations. Structure characterization of the products from these reactions using the Multiplexed PhotoIonization Mass Spectrometry (MPIMS) apparatus[1,3] as well as implications for Secondary Organic Aerosol (SOA) formation, assessed using the global atmospheric model STOCHEM, will also be discussed. Bibliography 1. O. Welz, J. D. Savee, D. L. Osborn, S. S. Vasu, C. J. Percival, D. E. Shallcross and C. A. Taatjes, Science, 2012, 335, 204-207. 2. C. J. Percival, O. Welz, A. J. Eskola, J. D. Savee, D. L. Osborn, D. O. Topping, D. Lowe, S. R. Utembe, A. Bacak, G. McFiggans, M. C. Cooke, P. Xiao, A. T. Archibald, M. E. Jenkin, R. G. Derwent, I. Riipinen, D. W. K. Mok, E. P. F. Lee, J. M. Dyke, C. A. Taatjes and D. E. Shallcross, Faraday Discuss., 2013, 165, 45-73. 3. O. Welz, A. J. Eskola, L. Sheps, B. Rotavera, J. D. Savee, A. M. Scheer, D. L. Osborn, D. Lowe, A. M. Booth, P. Xiao, M. A. H. Khan, C. J. Percival, D. E. Shallcross and C. A. Taatjes, Angew. Chem. Int. Ed., 2014, 53, 4547-4550. 4. M. D. Hurley, M. P. S. Andersen, T. J. Wallington, D. A. Ellis, J. W. Martin and S. A. Mabury, J. Phys. Chem. A

  2. Intégration des alliages d'aluminium dans le câblage électrique automobile : procédés de mise en forme, microstructure et durabilité

    OpenAIRE

    Laurino, Adrien

    2012-01-01

    Cette thèse s'inscrit dans un programme de développement technologique de la Société LEONI. Ce programme de recherche a pour principal objectif de disposer, à l'issue des trois années de l'étude, d'un panel de connaissances scientifiques le plus pertinent possible sur la durabilité des alliages d'aluminium dans des environnements caractéristiques d'un faisceau électrique automobile. Il s'agit, à terme, d'intégrer, à l'échelle industrielle, l'aluminium ou l'un de ses alliages dans les câblages...

  3. Les Javanais du Caillou. Des affres de l’exil aux aléas de l’intégration, Jean-Luc Maurer, avec la collaboration de Marcel Magi et une contribution de Marie-Jo Siban

    Directory of Open Access Journals (Sweden)

    Isabelle Merle

    2012-12-01

    Full Text Available Voici enfin une étude très complète de l’histoire de l’émigration javanaise en Nouvelle-Calédonie à partir de 1896 et de son devenir jusqu’à la période actuelle. Jusqu’alors existait une série de travaux universitaires, limités en nombre ou partiels, consacrés pour la plupart à la situation néo-calédonienne. L’intérêt de l’ouvrage de Jean-Luc Maurer, lui-même spécialiste de l’espace indonésien et auteur en 1974 d’une thèse sur Sumatra, réside dans le fait qu’il englobe un large espace d’inter...

  4. Appréciation de l'intérêt du secteur minier pour les SMA pour l'analyse prospective du marché des métaux stratégiques

    OpenAIRE

    Andriamasinoro, Fenintsoa; Levorato, Vincent

    2014-01-01

    Cet article synthétise et discute les premiers résultats d'une réflexion méthodologique qui a été menée sur le niveau d'intérêt que porte le secteur minier sur l'adoption des SMA pour une analyse prospective du marché des métaux dits stratégiques (c'est-à-dire des mé-taux qui pourraient se raréfier en raison de possibles quota d'exportations imposés par leurs producteurs). En résultats, après propo-sition d'un modèle SMA dit minimal, l'acceptation des SMA par le secteur, dans un cadre opérati...

  5. L'intégration spatiale et temporelle du partage des ressources dans un système agroforestier noyers-céréales : une clef pour en comprendre la productivité ?

    OpenAIRE

    Talbot, Grégoire

    2011-01-01

    Des mesures sur parcelles agroforestières (mélanges d'arbres et de cultures) expérimentales mettent en évidence des productivités exceptionnelles, avec des gains de plus de 30% par rapport à l'assolement de cultures pures. Nous avons mis au point et utilisé un modèle numérique dynamique en 3-D (Hi-sAFe) pour (1) tester si l'intégration spatio-temporelle du partage des ressources (lumière, eau, azote) entre espèces suffit à expliquer cette productivité et (2) évaluer l'impact de différents cho...

  6. Les indices de ségrégation résidentielle : un outil intégré dans un système d’information géographique

    OpenAIRE

    Apparicio, Philippe

    2000-01-01

    Les indices de ségrégation résidentielle semblent méconnus en France ou du moins peu utilisés. L’auteur propose ainsi une définition des indices de ségrégation résidentielle regroupés selon cinq dimensions bien distinctes (l’égalité, l’exposition, la concentration, le regroupement ou l’agrégation spatiale), puis une présentation d’une application développée en Mapbasic. Intégrée dans le logiciel SIG MapInfo, l’application permet de calculer facilement une vingtaine d’indices de ségrégation ré...

  7. Construction de la demande en eau agricole au niveau régional en intégrant le comportement des agriculteurs. Application aux exploitations agricoles collectives de la Mitidja-Ouest (Algérie)

    OpenAIRE

    Imache, Amar

    2008-01-01

    La gestion intégrée de l'eau au sein d'un territoire doit tenir compte de la demande des usagers. En agriculture irriguée, la demande en eau est un construit social déterminé à la fois par les besoins des cultures, par l'offre mais aussi par les contraintes de l'agriculteur. En l'absence d'institutions fortes qui permettent de faire reconnaître ces contraintes, il est difficile d'établir des règles de gestion profitables à tous. Sur le territoire irrigué de la Mitidja-ouest en Algérie, notre ...

  8. L'efficacité d'usage énergétique : pour une meilleure gestion de l'énergie électrique intégrant l'usager dans les bâtiments

    OpenAIRE

    Chenailler, Hervé

    2012-01-01

    La consommation énergétique, et en particulier électrique, des bâtiments est grandement influencée par le comportement de ses usagers. L'analyse de l'usage électrique au travers d'un retour d'expérience réalisé sur une plateforme bâtiment-test nous a permis d'identifier qu'il pouvait exister différentes formes de satisfactions des usagers remettant en question la notion même d'efficacité énergétique d'un bâtiment. Afin de pouvoir intégrer l'acteur humain dans la conception de systèmes complex...

  9. L'efficacité d'usage énergétique : pour une meilleure gestion de l'énergie électrique intégrant les occupants dans les bâtiments

    OpenAIRE

    Chenailler, Hervé

    2012-01-01

    La consommation énergétique, et en particulier électrique, des bâtiments est grandement influencée par le comportement de ses usagers. L'analyse de l'usage électrique au travers d'un retour d'expérience réalisé sur une plateforme bâtiment-test nous a permis d'identifier qu'il pouvait exister différentes formes de satisfactions des usagers remettant en question la notion même d'efficacité énergétique d'un bâtiment. Afin de pouvoir intégrer l'acteur humain dans la conception de systèmes complex...

  10. Enjeux politiques de l’adaptation aux changements climatiques dans les projets de gestion intégrée des zones côtières à Madagascar 

    OpenAIRE

    Andriamasinoro, Jessica Onitsoa; Sarrasin, Bruno

    2016-01-01

    Pour faire face aux changements climatiques, les pays économiquement pauvres comme Madagascar ont été invités par les Nations-Unies à soumettre un Programme d’actions nationales d’adaptation (PANA) qui identifie les projets jugés prioritaires en matière d’adaptation. On trouve parmi ces derniers la gestion intégrée des zones côtières (GIZC). Celle-ci résulte aussi d’une mise à jour du Livre blanc de la politique de développement durable des zones côtières et marines ayant mené à l’élaboration...

  11. Habitudes culinaires et spécialités économiques dans le Delta intérieur du Niger au Mali : indications pour une approche ethnologique des résidus alimentaires archéologiques

    OpenAIRE

    Burri, Elena Maria Elisabeth

    2003-01-01

    Etude ethnoarchéologique portant sur la recherche de relations entre habitudes culinaires et spécialités soci-économique dans le Delta intérieur du Niger. Le contexte ethnologique de la région, où se côtoient plusieurs ethnies économiquement spécialisées dans la production de biens alimentaires spécifiques et les enquêtes de la MAESAO sur la céramique permettent d'aborder cette question. Il s'agit d'abord de montrer la possibilité de déterminer sur un plan archéologique l'utilisation de céram...

  12. Coordination temporelle de centres gérant de façon autonome des ressources : application aux chaînes logistiques intégrées en aéronautique

    OpenAIRE

    Rota, Karine

    1998-01-01

    Dans cette thèse, nous abordons un problème lié à l'évolution du tissu industriel qui s'organise en réseaux d'entreprises participant à la fabrication d'un même produit fini. Après une étude bibliographique très détaillée sur ce thème, nous axons notre travail de recherche sur la gestion à moyen terme de chaînes logistiques. Plus précisément, nous nous intéressons à une entreprise de production en petites séries, qui assure la fonction de sous-traitant. Cette entreprise sous-traitante planifi...

  13. Espagnols en territoire français de 1813 à 1971 : circuits ou intégrations d’exilés et d’émigrés

    Directory of Open Access Journals (Sweden)

    2006-02-01

    Full Text Available IntroductionPourquoi pendant plus d'un siècle et demi, de 1813 à 1971, des Espagnols émigrèrent-ils dans certaines régions de France ? S'y intégrèrent-ils ou n'y ont-ils que transité ? L’émigration en direction d'une contrée frontalière, certes de plus humble envergure qu’une expédition transatlantique, assurait cependant davantage de garanties pour les Péninsulaires car la contiguïté spatiale évitait les périls maritimes ou ménageait un rapatriement moins aléatoire. Mais compte tenu des rare...

  14. Thobie Jacques, Les Intérêts culturels français dans l’Empire ottoman finissant. L’enseignement laïque et en partenariat, Peeters, Leuven, 2009, 461 p.

    Directory of Open Access Journals (Sweden)

    Caroline Piquet

    2010-09-01

    Full Text Available À l’heure où la France cherche à relancer sa politique culturelle au Moyen-Orient avec l’implantation d’universités et de lycées prestigieux, l’ouvrage de Jacques Thobie vient nourrir la réflexion sur le rôle de l’éducation dans les processus d’expansion politique et le jeu des puissances. Jacques Thobie publie ici le complément à sa thèse désormais célèbre, Intérêts et impérialisme français dans l’Empire Ottoman 1895-1914. L’ouvrage n’est que la première partie d’un travail sur l’enseignemen...

  15. Stabilisation d’émulsions d’intérêt pharmaceutique par des protéines et des polysaccharides : exemples de la β-lactoglobuline, de la gomme arabique et de la gomme xanthane

    OpenAIRE

    Jouanny-Bouyer, Eléonore,

    2011-01-01

    L’objectif de cette étude a été de formuler et caractériser des émulsions simples huile/eau d’intérêt pharmaceutique stabilisées par de la β-lactoglobuline (β-lg), de la gomme arabique (GA), de la gomme xanthane (GX) et des mélanges β-lg:GA et β-lg:GX. Les concentrations massiques totales des dispersions de biopolymères étaient de 1 % et ont été augmentées à 2,5 % si les émulsions formulées n’étaient pas stables. Le mélange β-lg:GA a été réalisé à pH 4,2 afin de permettre la formation de comp...

  16. Insécurité urbaine, analyse criminologique et prévention situationnelle intégrée - Urban insecurity, criminological analysis and integrated situational prevention - Insicurezza urbana, analisi criminologica e prevenzione situazionale integrata

    Directory of Open Access Journals (Sweden)

    Koudou O.

    2009-08-01

    Full Text Available L’insécurité en Côte d’Ivoire est stable. Les actions et missions de la police ne suffisent pas pour la réguler. Il est possible de compléter celles-ci par la stratégie de la prévention situationnelle « intégrée ». Celle-ci porte sur huit points complémentaires : 1- Analyse des problèmes criminels ; 2- Intégration de la technologie de sécurité ; 3- Surveillance continue de précision ; 4- Restauration de sites à risques ; 5- Police de proximité anticipatrice ; 6- Actions coordonnées des régulateurs ; 7- Modification de l’attitude des victimes potentielles ; 8- Evaluation et adaptation des actions.Insecurity in Ivory Coast is stable. Acts and assignments of police are not enough to decline it. It is possible to complete these by the strategy of “integrative” situational prevention. These are supported by eight complementary degrees: 1- Analysis of criminals problems; 2- Integration of security technology; 3- Precision in uninterrupted supervision; 4- Restoration of risks situations; 5- Proximity police for anticipation; 6- Regulator co-ordination acts; 7- Modification of potential victims attitudes; 8- Valuation and adaptation acts.L’insicurezza in Costa d’Avorio è stabile. Le azioni e gli interventi della polizia non sono sufficienti a regolarla ed è possibile completarli tramite la strategia della prevenzione situazionale « integrata ». Quest’ultima si basa su otto punti complementari : 1- Analisi dei problemi di criminalità ; 2- Integrazione della tecnologia di sicurezza ; 3- Sorveglianza continua e puntuale ; 4- Ripristino di situazioni a rischio ; 5- Polizia di prossimità preventiva ; 6- Azioni coordinate di regolazione ; 7- Modifiche dei comportamenti delle vittime potenziali ; 8- Valutazione ed adattamento delle azioni intraprese.

  17. Au sujet du passage à l'acte délinquant chez les adolescents contemporains issus de populations migrantes, quels sont les liens avec l'intégration des parents et l'intégration des jeunes (telles qu'elles sont perçues par les adolescents), le niveau d'estime de soi et l'anxiété.

    OpenAIRE

    Boiron, Stéphane,

    2011-01-01

    En prenant le soin de dépeindre un tableau de l'immigration étrangère en France telle qu'on la retrouve de nos jours, nous associons à ce travail descriptif une définition de l'intégration dans la société française contemporaine. Il importe après de présenter le contexte général du passage à l'acte délictueux, puis de décrire des mécanismes psychiques sous-jacents à celui-ci. Ceci nous met alors en mesure de développer des réflexions au sujet de dimensions importantes dans cette recherche cli...

  18. Integrative Modeling of Caprock Integrity in the Context of CO2 Storage: Evolution of Transport and Geochemical Properties and Impact on Performance and Safety Assessment Modélisation intégrée de l’intégrité des roches de couverture dans le contexte du stockage du CO2 : évolution des propriétés de transport et impact sur les performances et la sûreté du stockage

    Directory of Open Access Journals (Sweden)

    Bildstein O.

    2010-06-01

    Full Text Available The objective of the “Géocarbone-Intégrité” project (2005-2008 was to develop a methodology to assess the integrity of the caprock involved in the geological storage of CO2. A specific work package of the project (WP5 was dedicated to the integration of (1 the phenomenology describing the evolution of the storage system with a focus on the mechanisms occurring in the caprock and at the interface with the caprock, and (2 the data obtained from the investigation of petrographical, geomechanical, and geochemical properties, before and after reaction with CO2-rich solutions, performed in the other work packages (WP1 to WP4. This knowledge was introduced in numerical models and specific safety scenarios were defined in order to assess the performance of the CO2 storage system. The results of the modeling show that the injection of CO2 can potentially have a significant effect on the caprock by changing the porosity due to the dissolution and precipitation of minerals, but that the impact is limited to a zone from several decimeters to several meters of the caprock close to the interface with the reservoir depending on whether the supercritical carbon dioxide (SC-CO2 plume enters into the caprock and if fractures are present at this location. The methodology used in this project can be applied to a pilot site for the injection of CO2 in the Paris Basin. A key aspect of the safety of such a facility will be to look at the coupling of geochemical alteration and the evolution of geomechanical properties in the short and medium terms (several hundreds of years. The challenge for the future will be to structure and apply the safety assessment methodology with an operational finality, in order to support the robustness of the transition step to CGS projects at the industrial scale. Le Volet 5 du projet « Géocarbone-Intégrité » visait à intégrer l’ensemble des mécanismes étudiés dans les quatre premiers volets du projet pour une

  19. La frontière boliviano-paraguayenne : des contentieux historiques aux dynamiques d’intégration énergétiques (The Bolivia-Paraguay Border: From Old Enemies to the Integrated Energy Powerhouses

    Directory of Open Access Journals (Sweden)

    Laurent Lacroix

    2011-01-01

    Full Text Available En avril 2009, la Bolivie et le Paraguay signent un traité de démarcation frontalière qui met fin à un contentieux frontalier né de la guerre du Chaco (1932-1935. Pour les deux seuls pays enclavés du continent américain, l'enjeu consiste désormais à réhabiliter une région frontalière qui a longtemps constitué un glacis. Malgré les projets d'intégration économique et de coopération bilatérale, la frontière reste un thème sensible, à l'origine de quelques tensions diplomatiques et militaires. Les deux pays devront outrepasser ces contretemps liés à la mémoire collective encore marquée par le conflit armé qui les a opposés. Sans quoi, le Chaco pourrait bien demeurer un angle mort dans les mégaprojets définis dans le cadre de l'intégration de la région sud-américaine (IIRSA et rester un espace idéal pour les contrebandiers et les trafiquants.(In April 2009, Bolivia and Paraguay signed a treaty establishing their border, ending a dispute born of the war of Chao (1932-1935. For the two land-locked countries of the American continent the challenge was to establish a border region which had long been a buffer zone. Despite economic integration and bilateral cooperation, the border remains a sensitive issue and has been the source of diplomatic and military tension. The two countries must surpass these difficulties stemming from the collective memory of the armed conflict between them. Otherwise Chao will remain the stumbling block to the megaprojects of South American regional integration (IIRSA and borders will remain an ideal place for smugglers and drug traffickers.

  20. L’articulation compétences individuelles / compétences stratégiques : vers une solution de gestion intégrée des compétences

    Directory of Open Access Journals (Sweden)

    Catherine Thomas

    2009-10-01

    Full Text Available La GPEC se réfère explicitement aux enjeux stratégiques. Toutefois, elle ne construit pas une véritable intégration entre d’un côté les préoccupations de la stratégie en termes de métiers de l’entreprise et donc de compétences stratégiques sous jacentes et, d’un autre côté, celles de la GRH en termes de compétences individuelles mises au service de ces métiers ou comme facteurs de leur développement. L’objectif de cet article est donc de penser les modalités de l’articulation compétences individuelles / compétences stratégiques. En particulier, il vise à proposer un dispositif susceptible de faciliter la mise en œuvre de cette articulation. Notre démarche procède en trois temps. Dans un premier temps, nous identifierons les limites de l’articulation Compétences Individuelles / Stratégie telle que pensée et mise en œuvre dans les démarches de GPEC. Sur cette base et dans un deuxième temps, nous proposerons un premier élément de réponse à ces limites en construisant un référentiel puis un modèle des compétences qui autorise la construction d’ontologies. Enfin, dans un troisième temps, nous montrerons dans quelle mesure ce modèle aide au pilotage de l’articulation compétences individuelles, collectives et stratégiques pour à terme se placer au cœur d’une solution technologique de gestion intégrée des compétences.The objective of this study is to propose a working model of how individual competencies are related to strategic competencies and therefore business development. We aim to create a technological solution to this problem, including an application of our proposed model. The study was executed in three phases. The first phase identified the limits of the GPEC, specially the competencies of the individual and those of the organisation relation. Secondly we proposed a model which allowed the creation of ontologies. Lastly, we show how to integrate this model into a practical