WorldWideScience

Sample records for angew chem int

  1. Time-and Space-Resolved Spectroscopic Investigation on pi-Conjugated Nanostructures

    Science.gov (United States)

    2014-07-30

    Bonding Interactions of meso-Imidazolyl Groups Hirotaka Mori, Young Mo Sung, Byung Sun Lee, Dongho Kim and Atsuhiro Osuka Angew . Chem. Int. Ed...Chi, Jun Ding, Juan Casado, Dongho Kim and Jishan Wu Angew . Chem. Int. Ed., 52(33), 8561-8565. August 12, 2013 13. S2 Fluorescence Dynamics of...meso-Aryl-substituted Subporphyrins Jooyoung Sung, Pyosang Kim, Shun Saga, Shin-ya Hayashi, Atsuhiro Osuka, and Dongho Kim Angew . Chem. Int. Ed., 52

  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. Konsten att inte svara

    DEFF Research Database (Denmark)

    Gabrielsen, Jonas; Høedt-Rasmussen, Inger

    2016-01-01

    Hur ger man ett vettigt svar - udtan at göre det? Och hur ger man ett meningsfullt svar - som inte besvarar frågan? Och hur gör man alla nöjda anda?......Hur ger man ett vettigt svar - udtan at göre det? Och hur ger man ett meningsfullt svar - som inte besvarar frågan? Och hur gör man alla nöjda anda?...

  4. Some comments on the paper: Controllability of fractional neutral stochastic functional differential systems, Z. Angew. Math. Phys. 65 (2014), no. 5, 941-959

    Science.gov (United States)

    Pierri, Michelle; O'Regan, Donal

    2016-04-01

    The abstract results and applications presented in "Controllability of fractional neutral stochastic functional differential systems, Z. Angew. Math. Phys. 65 (2014), no. 5, 941-959, are not correct. Moreover, the class of differential control problems studied in [1] is not H-controllable.

  5. 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,...

  6. Int\\'egralit\\'e des coefficients de Taylor de racines d'applications miroir

    CERN Document Server

    Delaygue, Eric

    2010-01-01

    We prove the integrality of the Taylor coefficients of roots of mirror maps at the origin. By mirror maps, we mean formal power series z.exp(G(z)/F(z)), where F(z) and G(z)+log(z)F(z) are particular solutions of certain generalized hypergeometric differential equations. This enables us to prove a conjecture stated by Zhou in "Integrality properties of variations of Mahler measures" [arXiv:1006.2428v1 math.AG]. The proof of these results is an adaptation of the techniques used in our article "Crit\\`ere pour l'int\\'egralit\\'e des coefficients de Taylor des applications miroir", [J. Reine Angew. Math. (to appear)].

  7. Total synthesis of (-)- and (+)-tedanalactam

    Digital Repository Service at National Institute of Oceanography (India)

    Majik, M.S.; Parameswaran, P.S.; Tilve, S.G.

    ) Taylor, R. J. K.; Reid, M.; Foot, J.; Raw, S. A. Acc. Chem. Res. 2005, 38, 851. (9) (a) Becker, H.; Sharpless, K. B. Angew. Chem., Int. Ed. Engl. 1996, 35, 448. (b) Kolb, H. C.; VanNieuwenhze, M. S.; Sharpless. K. B. Chem. Rev. 1994, 94, 2483. (10...

  8. 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.

  9. 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...

  10. Designing Superoleophobic Surfaces (Postprint)

    Science.gov (United States)

    2007-12-07

    Woodward, J. P. S. Badyal, S. A. Brewer, C. Willis, Chem. Mater. 12, 2031 (2000). 15. K. Tsujii, T. Yamamoto, T. Onda , S. Shibuichi, Angew. Chem. Int. Ed...Engl. 36, 1011 (1997). 16. S. Shibuichi, T. Yamamoto, T. Onda , K. Tsujii, J. Colloid Interface Sci. 208, 287 (1998). 17. W. Chen et al., Langmuir 15

  11. 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...

  12. 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

  13. ChemFlow, chemometrics using Galaxy

    OpenAIRE

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

    2016-01-01

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

  14. 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.

  15. Int-Soft (Generalized) Bi-Ideals of Semigroups

    Science.gov (United States)

    Jun, Young Bae; Song, Seok-Zun

    2015-01-01

    The notions of int-soft semigroups and int-soft left (resp., right) ideals in semigroups are studied in the paper by Song et al. (2014). In this paper, further properties and characterizations of int-soft left (right) ideals are studied, and the notion of int-soft (generalized) bi-ideals is introduced. Relations between int-soft generalized bi-ideals and int-soft semigroups are discussed, and characterizations of (int-soft) generalized bi-ideals and int-soft bi-ideals are considered. Given a soft set (α;S) over U, int-soft (generalized) bi-ideals generated by (α;S) are established. PMID:25710051

  16. A Directional Entropic Force Approach to Assemble Anisotropic Nanoparticles into Superlattices

    Science.gov (United States)

    2013-11-07

    Report Number Block 13: Supplementary Note © 2013 . Published in Angewandte Chemie International Edition , Vol. 52 (52) (2013), ( (52). DoD Components...bars: 200 nm. Angewandte Chemie 13981Angew. Chem. Int. Ed. 2013, 52, 13980 –13984 2013 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim www.angewandte.org 6...superlattices. Angewandte Chemie 13983Angew. Chem. Int. Ed. 2013, 52, 13980 –13984 2013 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim www.angewandte.org 8 the

  17. 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 ...

  18. 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…

  19. 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.

  20. "CHEM"opera for Chemistry Education

    Science.gov (United States)

    Chung, Yong Hee

    2013-01-01

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

  1. Restoration of AMPTE/CHEM Data

    Science.gov (United States)

    Vandegriff, J.

    2006-12-01

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

  2. (NII) Novel Catalytic, Synthesis Methods for Main Group

    Science.gov (United States)

    2014-12-23

    Application of Fundamental Organometallic Chemistry to the Development of a Gold- Catalyzed Synthesis of Sulfinate Derivatives.” Angew. Chem. Int. Ed. Engl...applied in selective functionalization of organic molecules. In recent chemistry relevant to this problem, we reported remarkable reactivity leading to

  3. Direct-Write Polymer Nanolithography in Ultra-High Vacuum

    Science.gov (United States)

    2012-01-19

    and the ability to turn off and on deposition (Figure 1a). Many different materials (e. g., metals [11], nanoparticles [12], and SAM molecules [10...2004, 16, 203–213. doi:10.1002/adma.200300385 3. Ginger , D. S.; Zhang, H.; Mirkin, C. A. Angew. Chem., Int. Ed. 2004, 43, 30–45. doi:10.1002/anie

  4. 3-D Metal-Organic Framework Based on Cationic 2-D Cuprate Layers: Cu3(OH)4[C10H6(SO3)2

    Science.gov (United States)

    2009-11-10

    from ambient temperature to 1000 C at a rate of 10 C 3min -1. Crystal morphology was observed using a Hitachi S-4500 scanning electron microscope... Puebla , E.; Monge, M. A. Angew. Chem., Int. Ed. 2006, 45, 7998–8001. (18) Tran, D. T.; Zavalij, P. Y.; Oliver, S. R. J. Acta Crystallogr. 2002, E58, m742

  5. Regio- and stereoselective glucosylation of diols by sucrose phosphorylase using sucrose or glucose 1-phosphate as glucosyl donor

    NARCIS (Netherlands)

    Renirie, R.; Pukin, A.; Lagen, van B.; Franssen, M.C.R.

    2010-01-01

    Previously it has been shown that glycerol can be regioselectively glucosylated by sucrose phosphorylase from Leuconostoc mesenteroides to form 2-O-alpha-D-glucopyranosyl-glycerol (Coedl et al., Angew. Chem. Int. Ed. 47 (2008) 10086-10089). A series of compounds related to glycerol were investigated

  6. Interacting bubble clouds and their sonochemical production

    NARCIS (Netherlands)

    Stricker, L.; Dollet, B.; Fernandez Rivas, D.; Lohse, D.

    2013-01-01

    An acoustically driven air pocket trapped in a pit etched on a surface can emit a bubble cluster. When several pits are present, the resulting bubble clusters interact in a nontrivial way. Fernández Rivas et al. [Angew. Chem. Int. Ed. 49, 9699–9701 (2010)] observed three different behaviors at incre

  7. Charge Transport Across Insulating Self-Assembled Monolayers: Non-equilibrium Approaches and Modeling To Relate Current and Molecular Structure

    NARCIS (Netherlands)

    Mirjani, F.; Thijssen, J.M.; Whitesides, G.M.; Ratner, M.A.

    2014-01-01

    This paper examines charge transport by tunneling across a series of electrically insulating molecules with the structure HS(CH2)4CONH(CH2)2R) in the form of self-assembled monolayers (SAMs), supported on silver. The molecules examined were studied experimentally by Yoon et al. (Angew. Chem. Int. Ed

  8. 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 Angew. Chem., Int. Ed. 47, 8020.

  9. 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.

  10. 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.

  11. 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…

  12. 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.

  13. Choisir l'intérim : sous quelles conditions ?

    OpenAIRE

    Kornig, Cathel

    2007-01-01

    Le travail temporaire est apparu en France dans les années 1950 et s'est développé ensuite de façon exponentielle. Les intérimaires cumulent instabilité de l'emploi, du travail et de la relation à l'employeur. Pourtant, 20 % de la population intérimaire souhaite momentanément rester dans l'intérim. Pourquoi cette minorité choisirait-elle la précarité ? L'analyse des conditions de travail et d'emploi des intérimaires professionnels met en évidence une gestion différenciée de la main d'œuvre in...

  14. Drosophila chem mutations disrupt epithelial polarity in Drosophila embryos

    Directory of Open Access Journals (Sweden)

    José M. Zamudio-Arroyo

    2016-12-01

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

  15. PubChem BioAssay: 2017 update

    Science.gov (United States)

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

    2017-01-01

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

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

    Science.gov (United States)

    Zheng, Min; Waller, Mark P

    2017-05-01

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

  17. 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.

  18. 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.

  19. L'intégrité au CERN

    CERN Document Server

    HR, Department

    2015-01-01

    Pour mener à bien sa mission, le CERN compte sur la confiance et le soutien matériel de ses États membres et de ses partenaires, et se doit de gérer de manière exemplaire les ressources qui lui sont confiées. Dès lors, le CERN attend la plus haute intégrité de la part de tous ses collaborateurs (membres du personnel, consultants, contractants travaillant sur le domaine ou personne engagée à tout autre titre au CERN ou pour le compte de celui-ci). L’intégrité est l’une des valeurs essentielles du CERN. Elle est définie dans le Code de conduite comme le fait d’« agir avec éthique, en toute honnêteté intellectuelle et en étant responsable de ses actes ».

  20. 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.

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

    Science.gov (United States)

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

    2009-12-01

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

  2. Drosophila homolog of the murine Int-1 protooncogene.

    OpenAIRE

    1988-01-01

    We have isolated phage clones from Drosophila melanogaster genomic and cDNA libraries containing a sequence homologous to the murine Int-1 protooncogene. The Drosophila gene is represented by a single locus at position 28A1-2 on chromosome 2. The gene is expressed as a 2.9-kilobase-long polyadenylylated mRNA in embryo, larval, and pupal stages. It is hardly detectable in adult flies. The longest open reading frame of the cDNA clone corresponds to a protein 469 amino acids long. Alignment of t...

  3. ChemAND - a system health monitor for plant chemistry

    Energy Technology Data Exchange (ETDEWEB)

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

    2001-03-01

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

  4. 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.  

  5. Cryptophane-Folate Biosensor for 129Xe NMR

    Science.gov (United States)

    2014-12-01

    2005) Head- to-tail peptide cyclodimerization by copper -catalyzed azide-alkyne cycloaddition. Angew. Chem., Int. Ed. Engl. 44, 2215−2220. (55...cryptophane biosensor was synthesized in 20 nonlinear steps, which included functionalization with folate recognition moiety, solubilizing peptide , and...carbonic anhydrases I or II.36 Another example included a peptide - labeled 129Xe biosensor by Schlundt et al. that produced a 1 ppm downfield shift upon

  6. Superoleophobic Surfaces through Control of Sprayed-on Stochastic Topography (Pre-Print)

    Science.gov (United States)

    2012-05-01

    T.; Onda , T.; Shibuichi, S., Super oil-repellent surfaces. Angew. Chem.- Int. Edit. Engl. 1997, 36, 1011-1012. 12. Shibuichi, S.; Yamamoto, T.; Onda ...Yamamoto, T.; Onda , T.; Tsujii, K., Super water- and oil-repellent surfaces resulting from fractal structure. J. Colloid Interface Sci. 1998, 208, 287...294. S5. Onda , T.; Shibuichi, S.; Satoh, N.; Tsujii, K., Super-water-repellent fractal surfaces. Langmuir 1996, 12, 2125-2127. S6. Schneider, G. J

  7. Standoff Detection of Explosives Using Luminescent Particles

    Science.gov (United States)

    2011-01-28

    demonstrate that improvements in spectral features can be brought about by annealing the films under a solvent- saturated atmosphere, where for the...Mackay, K.; Friend, R. H.; Burns, P. L.; Holmes, A. B. Nature (London) 1990, 347, 539–541. (b) Kraft , A.; Grimsdale, A. C.; Holmes, A. B. Angew. Chem., Int...by the absence of a saturated intermediate during polymerization. By using fewer equivalents of base/oxidant, we were able to test for the existence of

  8. A Facile Synthesis of Dynamic, Shape-Changing Polymer Particles

    Science.gov (United States)

    2014-04-02

    Continuation Sheet) Continuation for Block 13 ARO Report Number Block 13: Supplementary Note © 2014 . Published in Angewandte Chemie ... International Edition , Vol. Ed. 0 53, (27) (2014), ( (27). DoD Components reserve a royalty-free, nonexclusive and irrevocable right to reproduce, publish, or...solubilization of the P2VP chains. Angewandte Chemie 7021Angew. Chem. Int. Ed. 2014, 53, 7018 –7022 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

  9. Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods.

    Science.gov (United States)

    Sure, Rebecca; Grimme, Stefan

    2016-08-02

    Recently, Diederich et al. synthesized the first supramolecular capsule with a well-defined four-point halogen bonding interaction [Angew. Chem., Int. Ed., 2015, 54, 12339]. This interesting system comprising about 400 atoms represents a challenging test case for accurate quantum chemical methods. We investigate it with our new density functional based composite method for structures and noncovalent interactions (PBEh-3c) as well as our standard protocol for supramolecular thermochemistry and give predictions for chemical modifications to improve the binding strength.

  10. Preconcentration for Improved Long-term Monitoring of Contaminants in Groundwater

    Science.gov (United States)

    2014-04-10

    study employed a new type of template molecule. Previously, the target analog employed for molecular imprinting was a ten carbon chain terminated...Beck, J.S., Ordered mesoporous molecular sieves synthesized by a liquid-crystal template mechanism. Nature 1992, 359, 710- 712. 20. Corriu, R.J.P... molecular sieves . Angew. Chem. Int. Ed. Engl. 1996, 35, 1102-1105. 44. Bagshaw, S.A.; Prouzet, E.; Pinnavaia, T.J., Templating of mesoporous molecular

  11. 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).

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

    Science.gov (United States)

    2015-12-01

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

  13. ChemCam analysis of Martian fine dust

    Science.gov (United States)

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

    2016-10-01

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

  14. Formation and properties of In-Te pairs in Si

    Energy Technology Data Exchange (ETDEWEB)

    Tessema, G.; Vianden, R

    2003-12-31

    Owing to the Coulomb attraction, oppositely charged impurities in semiconductors tend to form pairs when they become mobile. We employed the perturbed angular correlation probe {sup 111}In as an acceptor impurity and studied its interaction with the group VI elements S, Se and Te in Si. They were implanted at room temperature and subsequently the samples were annealed at increasing temperatures in order to remove the implantation-induced damage and increase the mobility of the impurities. After the S and Se implantations, no pair formation was observed. For Te however, a new quadrupole interaction frequency of {nu}{sub Q}=444(1) MHz ({eta}=0) was found, which was attributed to the trapping of a Te atom at the In probe. The formation probability of the In-Te pair and the orientation of the corresponding electric field gradient were studied. The observed properties are compatible with the assumption that a complex between a substitutional In acceptor and a Te atom in the adjacent octahedral interstitial site is formed.

  15. 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...

  16. Agent-based reasoning for distributed multi-INT analysis

    Science.gov (United States)

    Inchiosa, Mario E.; Parker, Miles T.; Perline, Richard

    2006-05-01

    Fully exploiting the intelligence community's exponentially growing data resources will require computational approaches differing radically from those currently available. Intelligence data is massive, distributed, and heterogeneous. Conventional approaches requiring highly structured and centralized data will not meet this challenge. We report on a new approach, Agent-Based Reasoning (ABR). In NIST evaluations, the use of ABR software tripled analysts' solution speed, doubled accuracy, and halved perceived difficulty. ABR makes use of populations of fine-grained, locally interacting agents that collectively reason about intelligence scenarios in a self-organizing, "bottom-up" process akin to those found in biological and other complex systems. Reproduction rules allow agents to make inferences from multi-INT data, while movement rules organize information and optimize reasoning. Complementary deterministic and stochastic agent behaviors enhance reasoning power and flexibility. Agent interaction via small-world networks - such as are found in nervous systems, social networks, and power distribution grids - dramatically increases the rate of discovering intelligence fragments that usefully connect to yield new inferences. Small-world networks also support the distributed processing necessary to address intelligence community data challenges. In addition, we have found that ABR pre-processing can boost the performance of commercial text clustering software. Finally, we have demonstrated interoperability with Knowledge Engineering systems and seen that reasoning across diverse data sources can be a rich source of inferences.

  17. 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…

  18. 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.

  19. 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/).

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

    Science.gov (United States)

    Johnson, Matthew S.

    2015-01-01

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

  1. 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...

  2. Intestinal Mucus Gel and Secretory Antibody are Barriers to Campylobacter jejuni Adherence to INT 407 Cells

    Science.gov (United States)

    1987-06-01

    An in vitro mucus assay was developed to study the role of mucus gel and secretory immunoglobulin A (sIgA) in preventing attachment of Campylobacter ... jejuni to INT 407 cells. An overlay of rabbit small intestinal mucus was found to impede the attachment of C. jejuni to a monolayer of INT 407 cells

  3. 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...

  4. 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.

  5. Hydrogen detection with ChemCam at Gale crater

    Science.gov (United States)

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

    2015-03-01

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

  6. 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.

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

    OpenAIRE

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

    2012-01-01

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

  8. A New DNA-based Logical Gate Comes into Being

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    @@ Across-disciplinary research team, headed by Prof. FAN Chunhai from the CAS Shanghai Institute of Applied Physics, Prof. HE Lin, a CAS Member, and Prof. ZHANG Zhizhou at the Bio-X Research Center under Shanghai Jiao Tong University (SJTU), succeeded in developing a new type of logical gates by applying the deoxyribozyme (DNAzyme), adding a new brick to the groundwork of a DNA-based computation. The related research results have been reported on the German journal Angew. Chem. Int.Ed., 2006, 45, 1759.

  9. Diamagnetic Raman Optical Activity of Chlorine, Bromine, and Iodine Gases.

    Science.gov (United States)

    Šebestík, Jaroslav; Kapitán, Josef; Pačes, Ondřej; Bouř, Petr

    2016-03-01

    Magnetic Raman optical activity of gases provides unique information about their electric and magnetic properties. Magnetic Raman optical activity has recently been observed in a paramagnetic gas (Angew. Chem. Int. Ed. 2012, 51, 11058; Angew. Chem. 2012, 124, 11220). In diamagnetic molecules, it has been considered too weak to be measurable. However, in chlorine, bromine and iodine vapors, we could detect a significant signal as well. Zeeman splitting of electronic ground-state energy levels cannot rationalize the observed circular intensity difference (CID) values of about 10(-4). These are explicable by participation of paramagnetic excited electronic states. Then a simple model including one electronic excited state provides reasonable spectral intensities. The results suggest that this kind of scattering by diamagnetic molecules is a general event observable under resonance conditions. The phenomenon sheds new light on the role of excited states in the Raman scattering, and may be used to probe molecular geometry and electronic structure.

  10. Nucleophilic reactivities of the anions of nucleobases and their subunits.

    Science.gov (United States)

    Breugst, Martin; Corral Bautista, Francisco; Mayr, Herbert

    2012-01-02

    The kinetics of the reactions of different heterocyclic anions derived from imidazoles, purines, pyrimidines, and related compounds with benzhydrylium ions and structurally related quinone methides have been studied in DMSO and water. The second-order rate constants (log k(2)) correlated linearly with the electrophilicity parameters E of the electrophiles according to the correlation log k(2) = s(N)(N+E) (H. Mayr, M. Patz, Angew. Chem. 1994, 106, 990-1010; Angew. Chem. Int. Ed. Engl. 1994, 33, 938-957) allowing us to determine the nucleophilicity parameters N and s(N) for these anions. In DMSO, the reactivities of these heterocyclic anions vary by more than six orders of magnitude and are comparable to carbanions, amide and imide anions, or amines. The azole anions are generally four to five orders of magnitude more reactive than their conjugate acids.

  11. Sorotšintsõ laada külastajad said metsast rohkem teada / Marina Poltavtseva

    Index Scriptorium Estoniae

    Poltavtseva, Marina

    2011-01-01

    Maardus ukraina kultuuri tutvustaval Sorotšintsõ laadal 10.-11. septembril oli rahvusvahelise metsa-aasta puhul üleval ka RMK metsatelk, kus tutvustati puhkamisvõimalusi riigimetsades ja jagati teadmisi metsast ja metsloomadest

  12. 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

  13. 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

  14. 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...

  15. The recombinase IntA is required for excision of esp-containing ICEEfm1 in Enterococcus faecium.

    Science.gov (United States)

    Top, Janetta; Sinnige, Jan C; Majoor, Eline A M; Bonten, Marc J M; Willems, Rob J L; van Schaik, Willem

    2011-02-01

    Comparative genome analysis of Enterococcus faecium recently revealed that a genomic island containing the esp gene, referred to as the esp-containing pathogenicity island (esp PAI), can be transferred by conjugation and contains a partial Tn916-like element and an integrase gene, intA. Here, we characterize the role of intA in the excision of the esp PAI. An intA insertion-deletion mutant in E. faecium E1162 (E1162ΔintA) was constructed and in trans complemented with wild-type intA (E1162ΔintA::pEF30). Circular intermediates (CI) of excised esp PAI were determined using inverse PCR analysis on purified chromosomal DNA from strains E1162, E1162Δesp, E1162ΔintA, and E1162ΔintA::pEF30. In E1162 and E1162Δesp, CI of the esp PAI were detected. No CI were detected in E1162ΔintA, while in the complemented strain E1162ΔintA::pEF30 CI formation was restored, indicating that intA is essential for excision and subsequent mobilization of the esp-containing genomic island in E. faecium. Based on the fact that this island can be mobilized and is self-transmissible, we propose to change the name of the esp PAI to ICEEfm1.

  16. 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

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

    Science.gov (United States)

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

    2011-01-01

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

  18. An overview of the PubChem BioAssay resource.

    Science.gov (United States)

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

    2010-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Cédric de Poorter

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

  1. 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.

  2. Technologie d'optique intégrée au laboratoire Foton

    OpenAIRE

    2013-01-01

    National audience; Cet article résume le panorama de l'état de l'art des technologies d'optique intégrée maitrisées au laboratoire Foton (Systèmes Photoniques) axé sur l'optique intégrée polymère active et passive, les guides en silicium et silice poreuse pour la réalisation de capteurs biologiques, ainsi que les applications des guides en verres spéciaux étudiés en collaboration avec d'autres laboratoires.

  3. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-09-01

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

  5. 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.

  6. GSTCD and INTS12 Regulation and Expression in the Human Lung

    NARCIS (Netherlands)

    Obeidat, Ma'en; Miller, Suzanne; Probert, Kelly; Billington, Charlotte K.; Henry, Amanda P.; Hodge, Emily; Nelson, Carl P.; Stewart, Ceri E.; Swan, Caroline; Wain, Louise V.; Artigas, Maria Soler; Melen, Erik; Ushey, Kevin; Hao, Ke; Lamontagne, Maxime; Bosse, Yohan; Postma, Dirkje S.; Tobin, Martin D.; Sayers, Ian; Hall, Ian P.

    2013-01-01

    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). Bo

  7. Intégrer les TIC dans son enseignement ou changer son enseignement pour intégrer les TIC: une question de formation ou de transformation?

    OpenAIRE

    Coen, Pierre-François

    2014-01-01

    Ce texte tente de mettre en lumière les difficultés que l’intégration des TIC suscite chez les praticiens. Il se focalise ensuite sur les formations dispensées en Suisse romande afin d’identifier ce qui les caractérise, tout en proposant une démarche d’analyse des produits de ces formations (les scénarios pédagogiques) en ce qu’ils permettent d’éclairer les changements effectifs des personnes formées.

  8. IntEC控制系统在核电站的应用分析%Application of IntEC System in Nuclear Power Plant

    Institute of Scientific and Technical Information of China (English)

    杨霞; 王伟; 袁屹东

    2012-01-01

    The advanced integrated electrical and control system of CANDU power plant-IntEC system-has been applied to the cabling and wiring management in Qinshan Phase Ⅲ CANDU nuclear power plant.As a replacement of the conventional complicated paper wiring diagram,this system draws on the computers for the direct equipment control and electrical wiring design,providing the electronic cabling and wiring management tool for power plant operation maintenance.This advanced standardized management concept is conducive to the integrated distribution management standardization in China′s nuclear power plants.%秦山三期重水堆核电站电缆和配线管理采用CANDU电站先进的集成电气与控制系统——IntEC系统。该系统取代了传统的复杂的纸质接线图,利用计算机直接进行电站仪控和电气接线设计,能够实现设备和接线的管理功能,为电站运行维护提供相关线缆电子化管理工具。其先进的规范化管理理念对我国核电站综合布线管理标准化具有一定的借鉴意义。

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

    Science.gov (United States)

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

    2004-12-01

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

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

    Science.gov (United States)

    2017-01-01

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

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

    Science.gov (United States)

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

    2017-02-14

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

  12. De l’intérêt croissant des bailleurs humanitaires pour l’environnement

    OpenAIRE

    Renaudin, Blanche

    2014-01-01

    Une étude portant sur l’intégration de l’environnement dans le secteur humanitaire a été commanditée par l’une des coordinations stratégiques des bailleurs humanitaires, la Good Humanitarian Donorship Initiative (GHDI), en prévision de la définition de son plan d’action pour l’amélioration de la qualité et de l’efficacité des actions humanitaires. Cette commande témoigne d’une prise de conscience forte et collective de la part des bailleurs humanitaires quant à la nécessité de mieux intégrer ...

  13. Corpografias: uma leitura corporal dos intérpretes criadores do grupo Dimenti

    OpenAIRE

    2010-01-01

    215f. A presente pesquisa propõe uma reflexão sobre a subpartitura corporal nos intérpretes-criadores do grupo baiano Dimenti, durante o processo de criação do espetáculo Batata!. O conceito de subpartitura foi elaborado por Patrice Pavis e propõe a utilização das informações que servem como referências para o intérpretecriador. O objetivo da pesquisa é a apropriação do conceito de Pavis, transportado para o corpo cênico, um corpo que carrega sua história, cultura e identificações, as quai...

  14. Synthèse des dipeptides d’intérêt biologique

    OpenAIRE

    ATMANI, Nadia

    2015-01-01

    des dipeptides d’intérêt biologique [texte imprimé] / ATMANI, Nadia, Auteur. - 2015. - 48p: ill.,...; 30cm. Résumé : Le sujet de ce mémoire est la synthèse des dipeptides à partir des aminoacides, avec comme objectif, l’élaboration de quelques précurseurs peptidiques qui peuvent être utilisés dans la préparation des molécules d’intérêt biologique. Trois acides α-aminés ont été utilisés dans cette synthèse, avec toutes les combinaisons possibles pour engendrer des dipeptides de différentes ...

  15. 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.

  16. Functionality of in vitro reconstituted group II intron RmInt1-derived ribonucleoprotein particles

    Directory of Open Access Journals (Sweden)

    María Dolores Molina-Sánchez

    2016-09-01

    Full Text Available The functional unit of mobile group II introns is a ribonucleoprotein particle (RNP consisting of the intron-encoded protein (IEP and the excised intron RNA. The IEP has reverse transcriptase activity but also promotes RNA splicing, and the RNA-protein complex triggers site-specific DNA insertion by reverse splicing, in a process called retrohoming. In vitro reconstituted ribonucleoprotein complexes from the Lactococcus lactis group II intron Ll.LtrB, which produce a double strand break, have recently been studied as a means of developing group II intron-based gene targeting methods for higher organisms. The Sinorhizobium meliloti group II intron RmInt1 is an efficient mobile retroelement, the dispersal of which appears to be linked to transient single-stranded DNA during replication. The RmInt1IEP lacks the endonuclease domain (En and cannot cut the bottom strand to generate the 3’ end to initiate reverse transcription. We used an Escherichia coli expression system to produce soluble and active RmInt1 IEP and reconstituted RNPs with purified components in vitro. The RNPs generated were functional and reverse-spliced into a single-stranded DNA target. This work constitutes the starting point for the use of group II introns lacking DNA endonuclease domain-derived RNPs for highly specific gene targeting methods.

  17. Molecular dynamics study of DNA binding by INT-DBD under a polarized force field.

    Science.gov (United States)

    Yao, Xue X; Ji, Chang G; Xie, Dai Q; Zhang, John Z H

    2013-05-15

    The DNA binding domain of transposon Tn916 integrase (INT-DBD) binds to DNA target site by positioning the face of a three-stranded antiparallel β-sheet within the major groove. As the negatively charged DNA directly interacts with the positively charged residues (such as Arg and Lys) of INT-DBD, the electrostatic interaction is expected to play an important role in the dynamical stability of the protein-DNA binding complex. In the current work, the combined use of quantum-based polarized protein-specific charge (PPC) for protein and polarized nucleic acid-specific charge (PNC) for DNA were employed in molecular dynamics simulation to study the interaction dynamics between INT-DBD and DNA. Our study shows that the protein-DNA structure is stabilized by polarization and the calculated protein-DNA binding free energy is in good agreement with the experimental data. Furthermore, our study revealed a positive correlation between the measured binding energy difference in alanine mutation and the occupancy of the corresponding residue's hydrogen bond. This correlation relation directly relates the contribution of a specific residue to protein-DNA binding energy to the strength of the hydrogen bond formed between the specific residue and DNA.

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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

  3. 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.

  4. 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.

  5. 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].

  6. Síntese Total do (-)-Oseltamivir (Tamiflu®) por Reações do Tipo Dominó

    OpenAIRE

    Fernando C. da Silva; Universidade Federal do Rio de Janeiro

    2009-01-01

    Esta resenha é sobre a síntese total do (-)-oseltamivir, recentemente publicada por Ishikawa e colaboradores na revista Angewandte Chemie, International Edition. Essa substância é o princípio ativo do medicamento Tamiflu®, poderoso inibidor da enzima neuramidase do vírus da gripe aviária H5N1. Fonte: Ishikawa, H.; Suzuki, T.; Hayashi, Y. Angew. Chem. Int. Ed. 2009, 48, 1304. [CrossRef]  DOI: 10.5935/1984-6835.20090010  This digest report the total synyhesis of (-)-oseltamivir (Tamiflu®) by...

  7. Theory of absorption-induced transparency

    Science.gov (United States)

    Rodrigo, Sergio G.; Martín-Moreno, L.

    2014-09-01

    Absorption induced transparency consists in a transmission peak observed in holey metal films when a molecular dye is deposited on top of it [Hutchison et al., Angew. Chem. Int. Ed. 50, 2085 (2011)]. This transmission feature appears unexpectedly close to one of the absorption energies of the molecules, hence its name. Tentative explanations pointed to strong-coupling interactions between plasmons and molecules. However, we recently demonstrated the actual mechanism behind, which takes place through a strong modification of the propagation constant of holes. We also found that absorption induced transparency occurs in single holes and it is not restricted to the optical range.

  8. Correlated theory of linear optical absorption of octacene and nonacene

    Science.gov (United States)

    Chakraborty, Himanshu; Shukla, Alok

    2013-08-01

    The technological importance of higher acenes has led to resurgence of interest in synthesizing higher acenes such as octacene, nonacene etc. Recently, Tönshoff and Bettinger [2010 Angew. Chem. Int. Ed. 49 4125] have synthesized octacene and nonacene. Motivated by their work, we have performed large-scale calculations of linear optical absorption of octacene and nonacene. Methodology adopted in our work is based upon Pariser-Parr-Pople model (PPP) Hamiltonian, along with large-scale multi-reference singles-doubles configuration interaction (MRSDCI) approach.

  9. The Lost Work in Dissipative Self-Assembly

    Science.gov (United States)

    Koper, G. J. M.; Boekhoven, J.; Hendriksen, W. E.; van Esch, J. H.; Eelkema, R.; Pagonabarraga, I.; Rubí, J. M.; Bedeaux, D.

    2013-07-01

    A general thermodynamic analysis is given of dissipative self-assembly (DSA). Subsequently, the analysis is used to quantify the lost work in a recently published chemical realization of DSA (Boekhoven et al., Angew Chem Int Ed 49:4825, 2010) where a formation reaction produces the monomers that subsequently self-assemble and are finally annihilated by means of a destruction reaction. For this example, the work lost in self-assembly itself is found to be negligibly small compared to the work lost in the reactions driving the non-spontaneous formation reaction and the kinetically hindered destruction reaction.

  10. Orientation of the water moiety in CF4-H2O

    Science.gov (United States)

    Evangelisti, Luca; Feng, Gang; Gou, Qian; Guidetti, Gloria; Caminati, Walther

    2012-12-01

    The rotational spectrum of CF4-H217O has been investigated by pulsed jet Fourier transform microwave spectroscopy. A symmetric top effective rotational spectrum has been observed, similarly to the case of the parent species (W. Caminati, A. Maris, A. Dell'Erba, P.G. Favero, Angew. Chem. Int. Ed. 45 (2006) 6711). The experimental value of the 17O χaa quadrupole coupling constant, 0.54(1) MHz, allows to determine the average value of the angle between the C2 axis of H2O and the C⋯O line, β = 24°.

  11. International Conference on Electronic Processes in Organic Materials (6th) Held in Gurzuf, Crimea, Ukraine, on September 25-29, 2006

    Science.gov (United States)

    2006-09-29

    RUBRENE AND TETRACENE Oleksiy Kapitanchuk"𔃼, Alexandr Marchenko1 , Denis Fichoul CEA-Saclay, LRC Nanostructures et Semi-Conducteurs Organiques CNRS-CEA...system. [1] G.Calzaferri, S.Huber, H.Maas, C.Minkowski, Angew.ChemInt.Ed. 2003, 42, 3732-3758 [2] G.Calzaferri, et al. C. R., Chimie 8 (2005) This work...SOLID INTERFACE A. Marchenko, L. Piot, A. Nion, A. Popoff and D. Fichou CEA-Saclay, LRC Nanostnrctures et Semi-Conducteurs Organiques , CNRS-CEA- UPMC

  12. Handheld Chem/Biosensor Using Extreme Conformational Changes in Designed Binding Proteins to Enhance Surface Plasmon Resonance (SPR)

    Science.gov (United States)

    2016-04-01

    AFCEC-CX-TY-TR-2016-0007 HANDHELD CHEM/ BIOSENSOR USING EXTREME CONFORMATIONAL CHANGES IN DESIGNED BINDING PROTEINS TO ENHANCE SURFACE PLASMON...Include area code) 03/24/2016 Abstract 08/14/2015--03/31/2016 Handheld chem/ biosensor using extreme conformational changes in designed binding...Baltimore, Maryland on 17-21 April 2016. We propose the development of a highly sensitive handheld chem/ biosensor device using a novel class of engineered

  13. 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.

  14. Characterization of phenotypically metallo-β-lactamase positive Pseudomonas aeruginosa human isolates from Himachal Pradesh for MBL genes (blaVIM-2 and blaIMP-1, integrase gene class 1, 2, 3 (int1, int2 and int3 and sulphonamide resistance gene (sul1

    Directory of Open Access Journals (Sweden)

    Ruchi Chauhan

    2015-07-01

    Full Text Available Background & objectives: The present study highlights the occurrence of MBL gene (blaVIM-2, integron class 1 (int1 and sulphonamide resistance (sul1 genes in P. aeruginosa isolates recovered from patients of Shimla region of India. Methods: P. aeruginosa isolates detected positive for MBL by Combined Disc and Ezy MIC tests were characterized by PCR amplification of segments of blaIMP-1 and blaVIM-2, integrase genes encoding integron classes int1, int2 and int3, and sul1 gene. The nucleotide sequence homologies with the published sequences of Pseudomonas spp and other gram-negative bacilli were determined. Results: All the confirmed isolates of P. aeruginosa were further subjected to nucleotide sequencing of 16SrRNA amplicons. MBL gene (blaVIM-2 was amplified in six out of 27 MBL positive isolates, int1 gene in eleven and sul1 gene in 14 MBL positive isolates .Only one isolate Pa138 carried both blaVIM-2 and int1 genes. The specificity was established by nucleotide sequencing of the amplicons. Interpretation & Conclusion: The occurrence of blaVIM-2, int1 and sul1 genes has been reported in the P. aeruginosa isolates of Shimla region of Himachal Pradesh. The studies might be useful to the clinicians for selecting suitable antibiotic for treating and controlling P. aeruginosa infections in this region.

  15. Photoinduced Electron Transfer in the Strong Coupling Regime: Waveguide-Plasmon Polaritons.

    Science.gov (United States)

    Zeng, Peng; Cadusch, Jasper; Chakraborty, Debadi; Smith, Trevor A; Roberts, Ann; Sader, John E; Davis, Timothy J; Gómez, Daniel E

    2016-04-13

    Reversible exchange of photons between a material and an optical cavity can lead to the formation of hybrid light-matter states where material properties such as the work function [ Hutchison et al. Adv. Mater. 2013 , 25 , 2481 - 2485 ], chemical reactivity [ Hutchison et al. Angew. Chem., Int. Ed. 2012 , 51 , 1592 - 1596 ], ultrafast energy relaxation [ Salomon et al. Angew. Chem., Int. Ed. 2009 , 48 , 8748 - 8751 ; Gomez et al. J. Phys. Chem. B 2013 , 117 , 4340 - 4346 ], and electrical conductivity [ Orgiu et al. Nat. Mater. 2015 , 14 , 1123 - 1129 ] of matter differ significantly to those of the same material in the absence of strong interactions with the electromagnetic fields. Here we show that strong light-matter coupling between confined photons on a semiconductor waveguide and localized plasmon resonances on metal nanowires modifies the efficiency of the photoinduced charge-transfer rate of plasmonic derived (hot) electrons into accepting states in the semiconductor material. Ultrafast spectroscopy measurements reveal a strong correlation between the amplitude of the transient signals, attributed to electrons residing in the semiconductor and the hybridization of waveguide and plasmon excitations.

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

    NARCIS (Netherlands)

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

    2015-01-01

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

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

    Science.gov (United States)

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

    2006-12-01

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

  18. 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…

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

    Science.gov (United States)

    Millstone, H. George

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

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

    Science.gov (United States)

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

    2013-10-01

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

  1. 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

  2. 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.

  3. 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...

  4. Nahuatlatos y familias de intérpretes en el México colonial

    OpenAIRE

    2008-01-01

    [ES] La colonización del continente americano, y de México en particular, provocó un sinfín de contactos interculturales de carácter esencialmente oral entre sus protagonistas europeos y mexicanos. Su reconstrucción histórica plantea el problema de unas fuentes, por lo general, escritas que relatan sucesos transmitidos verbalmente mediante intermediarios. Ese discurso tamizado por lo escrito suele silenciar, en cambio, su fuente primaria básica, pues el intérprete casi siempre permanece invis...

  5. Nahuatlatos y familias de intérpretes en el México colonial

    OpenAIRE

    2008-01-01

    La colonización del continente americano, y de México en particular, provocó un sinfín de contactos interculturales de carácter esencialmente oral entre los protagonistas: europeos y mexicanos. Su reconstrucción histórica plantea el problema de fuentes, por lo general escritas, que relatan sucesos transmitidos verbalmente mediante intermediarios. Ese discurso tamizado por lo escrito suele silenciar la fuente primaria básica, pues el intérprete casi siempre permanece invisible. Este artículo e...

  6. La ansiedad escénica en intérpretes musicales chilenos

    OpenAIRE

    Mimí Marinovic

    2006-01-01

    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:...

  7. Adhesion and immunomodulatory effects of Bifidobacterium lactis HN019 on intestinal epithelial cells INT-407

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    AIM:To elucidate the adherence and immunomodulatory properties of a probiotic strain Bifidobacterium lactis(B.lactis) HN019.METHODS:Adhesion assays of B.lactis HN019 and Salmonella typhimurium(S.typhimurium) ATCC 14028 to INT-407 cells were carried out by detecting copies of species-specific genes with real-time polymerase chain reaction.Morphological study was further conducted by transmission electron microscopy.Interleukin-1β(IL-1β),interleukin-8,and tumor necrosis factor-α(TNF-α) gene expression were as...

  8. Insularité et démographie dans la mer Intérieure japonaise

    Directory of Open Access Journals (Sweden)

    Philippe PELLETIER

    1992-12-01

    Full Text Available Les îles éloignées (ritô tiennent une place importante dans l’espace japonais. Les îles de la mer Intérieure se dépeuplèrent fortement pendant la Haute Croissance. Un graphique corrélant leur évolution démographique et leur distance par rapport à Honshû et Shikoku nous aide à comprendre que l’éloignement insulaire joua un rôle relatif.

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

    Science.gov (United States)

    Xie, Xiang-Qun; Chen, Jian-Zhong

    2008-03-01

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

  10. 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

  11. 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.

  12. The Integrator Complex Subunit 6 (Ints6) Confines the Dorsal Organizer in Vertebrate Embryogenesis

    Science.gov (United States)

    Kapp, Lee D.; Abrams, Elliott W.; Marlow, Florence L.; Mullins, Mary C.

    2013-01-01

    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. PMID:24204286

  13. 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.

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

    Science.gov (United States)

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

    2013-12-01

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

  16. Rheological Properties of T-Shaped Liquid Crystals

    Science.gov (United States)

    Diorio, Nicholas; Bailey, Christopher; Tschierske, Carsten; Jákli, Antal

    2009-03-01

    The rheological properties of ``T-shaped'' liquid crystal molecules are investigated. These T-shaped molecules show novel liquid crystal phases with a variety of lamellar and columnar structures [1,2,3]. We examined the viscoelastic behavior of these materials over varying temperatures and shear rates. Because of the limited quantities of these materials, a home- made nanoliter rheometer [4] is used that only requires a few nanoliters of material. [1] M. Prehm, X.H. Cheng, S. Diele, M. K. Das, and C. Tschierske; J. AM. CHEM. SOC. 2002, 124, 12072-12073 [2] X.Cheng, M. K. Das, U. Baumeister, S. Diele, and C. Tschierske; J. AM. CHEM. SOC. 2004, 126, 12930-12940 [3] M. Prehm, F. Liu, U. Baumeister, X. Zeng, G. Ungar, and C. Tschierske; Angew. Chem. Int. Ed. 2007, 46, 7972 -7975 [4] C. Bailey, A. J'akli, ``Broad range nanoliter rheometer'', Provisional patent , KSU 325 (2008)

  17. 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.

  18. 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.

  19. 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

  20. 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

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

    Science.gov (United States)

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

    2012-08-07

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

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

    Science.gov (United States)

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

    2015-01-01

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

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

    OpenAIRE

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

    2016-01-01

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

  4. 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.

  5. 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)

  6. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1997-10-01

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

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

    Science.gov (United States)

    Karthikeyan, Muthukumarasamy; Pandit, Deepak; Vyas, Renu

    2015-01-01

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

  9. 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.

  10. 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).

  11. INT-WFS + 2dFGRS The Local Space & Luminosity Density

    CERN Document Server

    Cross, N; Lemon, D; Cross, Nicholas; Driver, Simon; Lemon, David

    2000-01-01

    We discuss the quantification of the local galaxy population and the impact of the ``New Era of Wide-Field Astronomy'' on this field, and, in particular, systematic errors in the measurement of the Luminosity Function. New results from the 2dFGRS are shown in which some of these selection effects have been removed. We introduce an INT-WFS project which will further reduce the selection biases. We show that there is a correlation between the surface brightness and the luminosity of galaxies and that new technologies are having a big impact on this field. Finally selection criteria from different surveys are modelled and it is shown that some of the major selection effects are surface brightness selection effects.

  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. L’innovation pédagogique vue de l’intérieure

    OpenAIRE

    Sousa, Jesus Maria Angélica Fernandes; Fino, Carlos Manuel Nogueira

    2010-01-01

    Cet article vise à souligner l’importance de l’ethnographie de l’éducation comme outil pour comprendre et décrire de manière critique les pratiques pédagogiques innovatrices qui ne prennent du sens que lorsqu’elles sont envisagées à partir de l’intérieur, c’est-à-dire du point de vue de leurs praticiens. D’autre part, elle fait le compte-rendu de l’extension de cette méthode d’analyse de l’école, à travers les programmes de Master et de Doctorat de Sciences de l’Education, dans la spécialité ...

  14. 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

  15. GUT Model Discrimination by Nucleon Decay via Dim. 6 Effective Int.

    Science.gov (United States)

    Maekawa, Nobuhiuro; Muramatsu, Yu

    Anomalous U(1)A SUSY GUT models are attractive because they can solve most of difficulties in SUSY GUT models in a natural manner. One of the most important predictions of anomalous U(1)A SUSY GUT is that the nucleon decay via dim. 6 interactions are enhanced and the rough estimation gives τ(p→π0+e+)˜1034 years which is nothing but the present experimental lower bound, while nucleon decay via dim. 5 interactions are suppressed. We calculate dim. 6 effective int. and nucleon lifetimes for each decay mode in SU(5), SO(10) or E6 GUT models with various unitary matrices which diagonalize Yukawa matrices. In this calculation we use more than 50000 model points. One important observation is that the gauge group can be determined by measuring the branching ratios of nucleon. The detailed results will be given in our paper.1

  16. 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...

  17. 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

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

    Directory of Open Access Journals (Sweden)

    W. R. Sessions

    2011-06-01

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

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

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

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

    Directory of Open Access Journals (Sweden)

    W. R. Sessions

    2010-11-01

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

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

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

  20. Non Covalent Interactions and Internal Dynamics in Adducts of Freons

    Science.gov (United States)

    Caminati, Walther; Gou, Qian; Evangelisti, Luca; Feng, Gang; Spada, Lorenzo; Vallejo-López, Montserrat; Lesarri, Alberto; Cocinero, Emilio J.

    2014-06-01

    The complexation of chlorofluorocarbons (CFCs) with atmospheric water and pollutants of the atmosphere affects their reactivity and it seems to accelerate, for example, the decomposition rate of freons in the atmosphere [1]. For this reason we characterized shapes, stabilities, nature of the non-covalent interactions, structures and internal dynamics of a number of complexes of CFCs with water and of their dimers or oligomers by rotational spectroscopy. It has been found that hydrogenated CFCs form adducts with other molecules through weak hydrogen bonds (WHBs). Their C-H groups can act as proton donors, enhanced by the electron withdrawing of the halogen atoms, interacting with the electron rich regions of the partner molecules [2]. Also in adducts or oligomers of hydrogenated CFCs the monomer units are held together by nets of WHBs [3]. When CFCs are perhalogenated, the positive electrostatic region ("σ-hole") can interact electrostatically with negative sites of another, or of the same molecular entity, giving rise, according to IUPAC, to the so called halogen bond (HaB). However, it has been observed that when the perhalogenated CFCs has a Π electron system, a lone pair•••Π interaction (Bürgi-Dunitz) is favoured [4]. We describe here the HaBs that CF4 and CF3Cl form with a variety of partner molecules such as water, ammonia, dimethyl ether, etc. Important spectroscopic features outline strong dynamics effects taking place in this kind of complex. References [1] V. Vaida, H. G. Kjaergaard, K. J. Feierabend, Int. Rev. Phys. Chem. 22 (2003) 203. [2] See, for example: W. Caminati, S. Melandri, A. Maris, P. Ottaviani, Angew. Chem. Int. Ed. 45 (2006) 2438. [3] G. Feng, L. Evangelisti, I. Cacelli, L. Carbonaro, G. Prampolini, W. Caminati, Chem. Commun. 50 (2014) 171. [4] Q. Gou, G. Feng, L. Evangelisti, W. Caminati, Angew. Chem. Int. Ed. 52 (2013) 52 11888.

  1. Concentration gradient focusing and separation in a silica nanofluidic channel with a non-uniform electroosmotic flow.

    Science.gov (United States)

    Hsu, Wei-Lun; Harvie, Dalton J E; Davidson, Malcolm R; Jeong, Helen; Goldys, Ewa M; Inglis, David W

    2014-09-21

    The simultaneous concentration gradient focusing and separation of proteins in a silica nanofluidic channel of various geometries is investigated experimentally and theoretically. Previous modelling of a similar device [Inglis et al., Angew. Chem. Int. Ed., 2011, 50, 7546] assumed a uniform velocity profile along the length of the nanochannel. Using detailed numerical analysis incorporating charge regulation and viscoelectric effects, we show that in reality the varying axial electric field and varying electric double layer thickness caused by the concentration gradient, induce a highly non-uniform velocity profile, fundamentally altering the protein trapping mechanism: the direction of the local electroosmotic flow reverses and two local vortices are formed near the centreline of the nanochannel at the low salt concentration end, enhancing trapping efficiency. Simulation results for yellow/red fluorescent protein R-PE concentration enhancement, peak focusing position and peak focusing width are in good agreement with experimental measurements, validating the model. The predicted separation of yellow/red (R-PE) from green (Dyl-Strep) fluorescent proteins mimics that from a previous experiment [Inglis et al., Angew. Chem. Int. Ed., 2011, 50, 7546] conducted in a slightly different geometry. The results will inform the design of new class of matrix-free particle focusing and separation devices.

  2. 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.

  3. 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.

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

    Science.gov (United States)

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

    2014-01-01

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

  5. 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

  6. 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.

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

    DEFF Research Database (Denmark)

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

    2013-01-01

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

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

    Science.gov (United States)

    Newsom, Horton E.

    2016-01-01

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

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

    Science.gov (United States)

    Sanger, Michael J.; Greenbowe, Thomas J.

    1996-06-01

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

  11. 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。

  12. Preliminary report of the first workshop of the IntCal04 radiocarbon calibration/comparison working group

    NARCIS (Netherlands)

    Reimer, PJ; Hughen, KA; Guilderson, TP; McCormac, G; Baillie, MGL; Bard, E; Barratt, P; Beck, JW; Buck, CE; Damon, PE; Friedrich, M; Kromer, B; Ramsey, CB; Reimer, RW; Remmele, S; Southon, [No Value; Stuiver, M; van der Plicht, J; Reimer, Paula J.; Hughen, Konrad A.; Guilderson, Thomas P.; Baillie, Mike G.L.; Buck, Caitlin E.; Damon, Paul E.; Bronk Ramsey, Christopher; Reimer, Ron W.; Southon, John R.

    2002-01-01

    The first meeting of the IntCal04 working group took place at Queen's University Belfast from April 15 to 17, 2002. The participants are listed as co-authors of this report. The meeting considered criteria for the acceptance of data into the next official calibration dataset, the importance of inclu

  13. Effect of long-term exposure to mobile phone radiation on alpha-Int1 gene sequence of Candida albicans.

    Science.gov (United States)

    Shahin-Jafari, Ariyo; Bayat, Mansour; Shahhosseiny, Mohammad Hassan; Tajik, Parviz; Roudbar-Mohammadi, Shahla

    2016-05-01

    Over the last decade, communication industries have witnessed a tremendous expansion, while, the biological effects of electromagnetic waves have not been fully elucidated. Current study aimed at evaluating the mutagenic effect of long-term exposure to 900-MHz radiation on alpha-Int1 gene sequences of Candida albicans. A standard 900 MHz radiation generator was used for radiation. 10 ml volumes from a stock suspension of C. albicans were transferred into 10 polystyrene tubes. Five tubes were exposed at 4 °C to a fixed magnitude of radiation with different time periods of 10, 70, 210, 350 and 490 h. The other 5 tubes were kept far enough from radiation. The samples underwent genomic DNA extraction. PCR amplification of alpha-Int1 gene sequence was done using one set of primers. PCR products were resolved using agarose gel electrophoresis and the nucleotide sequences were determined. All samples showed a clear electrophoretic band around 441 bp and further sequencing revealed the amplified DNA segments are related to alpha-Int1 gene of the yeast. No mutations in the gene were seen in radiation exposed samples. Long-term exposure of the yeast to mobile phone radiation under the above mentioned conditions had no mutagenic effect on alpha-Int1 gene sequence.

  14. : Valorisation et Intégration de Site Internet dans l'Organisation d'une PME

    OpenAIRE

    D'Iribarne, Alain; Tchobanian, Robert; Soucat, Jean Michel; Wasselin, Claude

    2003-01-01

    Recherche effectuée sous la responsabilité scientifique de Alain d'IRIBARNE, Directeur de recherche CNRS; Rapport de recherche; Etude de la valorisation et de l'intégration de sites internet à l'organisation et au système d'information et de gestion de PME. Essai de typologie.

  15. Towards Solvation of a Chiral Alpha-Hydroxy Ester: Broadband Chirp and Narrow Band Cavity Fouirier Transform Microwave Spectroscopy of Methyl Lactate-Water Clusters

    Science.gov (United States)

    Thomas, Javix; Sukhorukov, Oleksandr; Jaeger, Wolfgang; Xu, Yunjie

    2013-06-01

    Methyl lactate (ML), a chiral alpha-hydroxy ester, has attracted much attention as a prototype system in studies of chirality transfer,[1] solvation effects on chiroptical signatures,[2] and chirality recognition.[3] It has multiple functional groups which can serve both as a hydrogen donor and acceptor. By applying rotational spectroscopy and high level ab initio calculations, we examine the delicate competition between inter- and intramolecular hydrogen-bonding in the ML-water clusters. Broadband rotational spectra obtained with a chirp Fourier transform microwave (FTMW) spectrometer, reveal that the insertion conformations are the most favourable ones in the binary and ternary solvated complexes. In the insertion conformations, the water molecule(s) inserts itself (themselves) into the existing intramolecular hydrogen-bonded ring formed between the alcoholic hydroxyl group and the oxygen of the carbonyl group of ML. The final frequency measurements have been carried out using a cavity based FTMW instrument where internal rotation splittings due to the ester methyl group have also been detected. A number of insertion conformers with subtle structural differences for both the binary and ternary complexes have been identified theoretically. The interconversion dynamics of these conformers and the identification of the most favorable conformers will be discussed. 1. C. Merten, Y. Xu, Angew. Chem. Int. Ed., 2013, 52, 2073 -2076. 2. M. Losada, Y. Xu, Phys. Chem. Chem. Phys., 2007, 9, 3127-3135; Y. Liu, G. Yang, M. Losada, Y. Xu, J. Chem. Phys., 2010, 132, 234513/1-11. 3. A. Zehnacker, M. Suhm, Angew. Chem. Int. Ed. 2008, 47, 6970 - 6992.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-02-09

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

  17. 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

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

    Science.gov (United States)

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

    2017-02-01

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

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

    Science.gov (United States)

    Karthikeyan, Muthukumarasamy; Vyas, Renu

    2016-01-01

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

  20. 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.

  1. 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.

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

    Science.gov (United States)

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

    2016-01-01

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

  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. 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.

  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

    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.

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

    Science.gov (United States)

    Cincilla, Giovanni; Thormann, Michael; Pons, Miquel

    2010-01-12

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

  8. 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.

  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.

  10. 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...... of computational biology approaches are needed to assess the health risks of chemical exposure. Here we present HExpoChem, a tool based on environmental chemicals and their bioactivities on human proteins with the objective of aiding the qualitative exploration of human exposure to chemicals. The chemical......–protein interactions have been enriched with a quality-scored human protein–protein interaction network, a protein–protein association network and a chemical–chemical interaction network, thus allowing the study of environmental chemicals through formation of protein complexes and phenotypic outcomes enrichment...

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

    CERN Document Server

    Nakata, Maho

    2015-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1998-12-31

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

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

    Science.gov (United States)

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

    2017-01-01

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

  14. 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

  15. Mixed Waste Treatment Using the ChemChar Thermolytic Detoxification Technique

    Energy Technology Data Exchange (ETDEWEB)

    Kuchynka, D.J.

    1997-01-01

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

  16. 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...

  17. Photoelectron circular dichroism of chiral molecules studied with a continuum-state-corrected strong-field approximation

    Science.gov (United States)

    Dreissigacker, Ingo; Lein, Manfred

    2014-05-01

    Motivated by recent experiments on circular dichroism in the photoelectron momentum distributions from strong-field ionization of chiral molecules [C. Lux et al., Angew. Chem. Int. Ed. 51, 5001 (2012), 10.1002/anie.201109035; C. S. Lehmann et al., J. Chem. Phys. 139, 234307 (2013), 10.1063/1.4844295], we investigate the origin of this effect theoretically. We show that it is not possible to describe photoelectron circular dichroism with the commonly used strong-field approximation due to its plane-wave nature. We therefore apply the Born approximation to the scattering state and use this as a continuum-state correction in the strong-field approximation. We obtain electron distributions for the molecules camphor and fenchone. In order to gain physical insight into the process, we study the contributions of individual molecular orientations.

  18. 我国无机化学研究最新进展%NEW RESEARCH PROGRESS IN INORGANIC CHEMISTRY

    Institute of Scientific and Technical Information of China (English)

    陈荣; 梁文平

    2002-01-01

    @@ 在国家自然科学基金及其他基础项目的支持下,近几年我国无机化学基础研究取得突出进展,成果累累,一批中青年专家脱颖而出.有的专家在科研成果转化、产业化方面作出了突出成绩;有的专家在国际高水平的专业杂志Science,Accounts of Chemical Reserch , Angew. Chem. Int. Ed., J. Am. Chem.Soc.上发表了一批有影响的科学论文.

  19. 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.

  20. La protección jurídica del artista intérprete o ejecutante

    Directory of Open Access Journals (Sweden)

    Carmen Logreira

    2010-05-01

    Full Text Available El trabajo tiene como finalidad realizar un estudio de derecho comparadoentre los países de Iberoamérica, que permita determinar la existencia de regíme- nes integrados para la protección de los artistas intérpretes o ejecutantes. Se llevó a cabo a través de un análisis al sujeto y objeto del derecho y de las diversas facul- tades otorgadas a los artistas intérpretes o ejecutantes sobre su interpretación o ejecución, contempladas en los instrumentos del derecho, a saber: a través de las distintas leyes en donde se hace referencia a los mismos. La conclusión a la que se llegó es que en la región iberoamericana se protege de forma integral al artista in-térprete o ejecutante.

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

    DEFF Research Database (Denmark)

    Jensen, Kasper; Panagiotou, Gianni; Kouskoumvekaki, Irene

    2015-01-01

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

  2. 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.

  3. 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.

  4. 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.

  5. Gas Phase Structure of Amino Acids: La-Mb Studies

    Science.gov (United States)

    Mata, I. Pena S.; Sanz, M. E.; Vaquero, V.; Cabezas, C.; Perez, C.; Blanco, S.; López, J. C.; Alonso, J. L.

    2009-06-01

    Recent improvements in our laser ablation molecular beam Fourier transform microwave (LA-MB-FTMW) spectrometer such as using Laval-type nozzles and picoseconds Nd:YAG lasers (30 to 150 ps) have allowed a major step forward in the capabilities of this experimental technique as demonstrated by the last results in serine cysteine and threonine^a for which seven, six and seven conformers have been respectively identified. Taking advantage of these improvements we have investigated the natural amino acids metionine, aspartic and glutamic acids and the γ-aminobutyric acid (GABA) with the aim of identify and characterize their lower energy conformers. Searches in the rotational spectra have lead to the identification of seven conformers of metionine, six and five of aspartic and glutamic acids, respectively, and seven for the γ-aminobutyric. These conformers have been unambiguously identified by their spectroscopic constants. In particular the ^{14}N nuclear quadrupole coupling constants, that depend heavily on the orientation of the amino group with respect to the principal inertial axes of the molecule, prove to be a unique tool to distinguish unambigously between conformations with similar rotational constants. For the γ-aminobutyric acid two of the seven observed structures are stablized by an intramolecular interaction n-π*. Two new conformers of proline have been identified together with the two previously observed. J. L. Alonso, C. Pérez, M. E. Sanz, J. C. López, S. Blanco, Phys.Chem.Chem.Phys., 2009, 11, 617. D. B. Atkinson, M. A. Smith, Rev. Sci. Instrum. 1995, 66, 4434 S. Blanco, M. E. Sanz, J. C. López, J. L. Alonso, Proc. Natl. Acad. Sci. USA2007, 104, 20183. M. E. Sanz, S. Blanco, J. C. López, J. L. Alonso, Angew. Chem. Int. Ed.,2008, 120, 6312. A. Lesarri, S. Mata, E. J. Cocinero, S. Blanco, J.C. López, J. L. Alonso, Angew. Chem. Int. Ed. , 2002, 41, 4673

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

    Science.gov (United States)

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

    2014-04-01

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

  7. 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

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

    Science.gov (United States)

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

    2016-02-01

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

  9. 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…

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

    Science.gov (United States)

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

    2015-01-01

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

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

    NARCIS (Netherlands)

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

    2011-01-01

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

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

    NARCIS (Netherlands)

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

    2011-01-01

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

  13. 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.

  14. 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.

  15. 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.

  16. 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.

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

    Science.gov (United States)

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

    2017-03-01

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

  18. 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}.

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

    Science.gov (United States)

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

    2016-10-01

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

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

    Science.gov (United States)

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

    2012-12-01

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

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

    Science.gov (United States)

    Gramatica, Paola; Cassani, Stefano; Chirico, Nicola

    2014-05-15

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

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

    Science.gov (United States)

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

    2011-07-01

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

  3. 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.

  4. Quantitative Interpretation of the Low-Bias Conductance of Au-Mesitylene-Au Molecular Junctions Formed from Mesitylene Monolayers.

    Science.gov (United States)

    Wang, Hao; Jiang, Zhuoling; Wang, Yongfeng; Sanvito, Stefano; Hou, Shimin

    2016-07-18

    The atomic structure and electronic transport properties of Au-mesitylene-Au molecular junctions formed from a mesitylene monolayer without any anchoring groups are investigated by employing the non-equilibrium Green's function formalism combined with density functional theory. The intermolecular and adsorbate-substrate interactions are described by the non-local optB88 van der Waals functional. Two types of Au-mesitylene-Au molecular junctions are constructed, in which either an isolated mesitylene molecule or a mesitylene molecule embedded into a monolayer lying flat on one electrode surface is in contact with an atomic protrusion of the other electrode surface. The calculated low-bias conductance values of these two junctions are both in quantitative agreement with the reported experimental values [S. Afsari, Z. Li, and E. Borguet, Angew. Chem. Int. Ed. 2014, 53, 9771; Angew. Chem. 2014, 126, 9929]. This indicates that the measured conductance is intrinsic at the single-molecule Au-mesitylene-Au junction and that the intermolecular interactions in the mesitylene monolayer have little effect.

  5. Muon-Substituted Malonaldehyde: Transforming a Transition State into a Stable Structure by Isotope Substitution.

    Science.gov (United States)

    Goli, Mohammad; Shahbazian, Shant

    2016-02-12

    Isotope substitutions are usually conceived to play a marginal role on the structure and bonding pattern of molecules. However, a recent study [Angew. Chem. Int. Ed. 2014, 53, 13706-13709; Angew. Chem. 2014, 126, 13925-13929] further demonstrates that upon replacing a proton with a positively charged muon, as the lightest radioisotope of hydrogen, radical changes in the nature of the structure and bonding of certain species may take place. The present report is a primary attempt to introduce another example of structural transformation on the basis of the malonaldehyde system. Accordingly, upon replacing the proton between the two oxygen atoms of malonaldehyde with the positively charged muon a serious structural transformation is observed. By using the ab initio nuclear-electronic orbital non-Born-Oppenheimer procedure, the nuclear configuration of the muon-substituted species is derived. The resulting nuclear configuration is much more similar to the transition state of the proton transfer in malonaldehyde rather than to the stable configuration of malonaldehyde. The comparison of the "atoms in molecules" (AIM) structure of the muon-substituted malonaldehyde and the AIM structure of the stable and the transition-state configurations of malonaldehyde also unequivocally demonstrates substantial similarities of the muon-substituted malonaldehyde to the transition state.

  6. Origin of the superior performance of (thio)squaramides over (thio)ureas in organocatalysis.

    Science.gov (United States)

    Lu, Tongxiang; Wheeler, Steven E

    2013-11-04

    The Diels-Alder cycloaddition of anthracene and nitrostyrene catalyzed by the squaramide-derived aminocatalysts (Sq) recently reported by Jørgensen and co-workers (Angew. Chem. 2012, 124, 10417; Angew. Chem. Int. Ed. 2012, 51, 10271) has been studied by using modern tools of computational quantum chemistry. This catalyst is compared with analogous urea-, thiourea-, and thiosquaramide-derived aminocatalysts. Ultimately, a thiosquar-amide-derived catalyst is predicted to result in the lowest free-energy barrier, while retaining the same high degree of enantioselectivity as Sq. This stems in part from the superior hydrogen-bonding ability of thiosquaramides, compared to squaramides and (thio)ureas. We also examine the hydrogen-bonding ability of (thio)ureas and (thio)-squaramides in model complexes. In contrast to previous work, we show that aromaticity does not contribute significantly to the enhanced hydrogen-bonding interactions of squaramides. Overall, thiosquaramide, which has not been explored in the context of either organocatalysis or molecular recognition, is predicted to lead to strong, co-planar hydrogen bonds, and should serve as a potent hydrogen-bonding element in a myriad of applications.

  7. 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

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

    Directory of Open Access Journals (Sweden)

    G. C. M. Vinken

    2011-06-01

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

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

    Institute of Scientific and Technical Information of China (English)

    李俊杰; 张健中; 李军伟; 黄敬东; 曹磊

    2012-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-08-01

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

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

    Science.gov (United States)

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

    2017-03-01

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

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

    Science.gov (United States)

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

    2016-09-01

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

  13. 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.

  14. 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.

  15. 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...

  16. Mining the ESO WFI and INT WFC archives for known Near Earth Asteroids. Mega-Precovery software

    Science.gov (United States)

    Vaduvescu, O.; Popescu, M.; Comsa, I.; Paraschiv, A.; Lacatus, D.; Sonka, A.; Tudorica, A.; Birlan, M.; Suciu, O.; Char, F.; Constantinescu, M.; Badescu, T.; Badea, M.; Vidican, D.; Opriseanu, C.

    2013-08-01

    The ESO/MPG WFI and the INT WFC wide field archives comprising 330 000 images were mined to search for serendipitous encounters of known Near Earth Asteroids (NEAs) and Potentially Hazardous Asteroids (PHAs). A total of 152 asteroids (44 PHAs and 108 other NEAs) were identified using the PRECOVERY software, their astrometry being measured on 761 images and sent to the Minor Planet Centre. Both recoveries and precoveries were reported, including prolonged orbital arcs for 18 precovered objects and 10 recoveries. We analyze all new opposition data by comparing the orbits fitted before and after including our contributions. We conclude the paper presenting "Mega-Precovery", a new online service focused on data mining of many instrument archives simultaneously for one or a few given asteroids. A total of 28 instrument archives have been made available for mining using this tool, adding together about 2.5 million images forming the "Mega-Archive". Using ESO/MPG WFI images served by the ESO Science Archive Facility and INT WFC images served by the CASU Astronomical Data Centre.

  17. 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...

  18. 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.

  19. 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.

  20. 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.

  1. 音频压缩中3种整数型MDCT变换的比较%Comparison of three IntMDCT algorithms in audio compression

    Institute of Scientific and Technical Information of China (English)

    王膂; 伍家松; Senhadji Lotfi; 舒华忠

    2012-01-01

    为了快速计算整数型改进的离散余弦变换(IntMDCT),构造了基于提升变换、模变换以及无穷范数旋转变换的3种计算12点IntMDCT的算法.首先将12点MDCT转化为6点Ⅳ型离散余弦变换(DCT-Ⅳ),并将后者分解为7个Givens旋转变换的乘积;然后分别利用提升变换算法、模变换算法和无穷范数旋转变换算法实现Givens旋转变换的整数型近似计算;最后,对这3种算法在语音信号无损和有损压缩中的运行速度和计算精确度进行比较.实验结果表明,在这3种算法中,基于模变换的IntMDCT算法的运行速度最快;基于无穷范数旋转变换的IntMDCT算法的计算精度最高,并在有损音频压缩中获得的信噪比最高.%In order to improve the computation efficiency of the integer modified discrete cosine transform (IntMDCT), three algorithms based on the lifting scheme, modulo transform and infinity norm rotation transform are formulated respectively for computing the 12-point IntMDCT. First, the 12-point IntMDCT is converted into the 6-point type-]V discrete cosine transform (DCT-IV) , which is then factorized into a product of 7 Givens rotation matrices. The integer type Givens rotation matrices are approximated by lifting scheme, modulo transform and infinity norm rotation transform, respectively. Finally, the speed and accuracy of these three IntMDCT algorithms are compared in both lossless and lossy audio compression. The experimental results show that in the three algorithms , the IntMDCT algorithm based on the modulo transform has the highest computation speed. The IntMDCT algorithm based on the infinity norm rotation transform has the highest accuracy, and can achieve the highest signal to noise ratio (SNR) in lossy audio compression.

  2. Transition-Metal Planar Boron Clusters: a New Class of Aromatic Compounds with High Coordination

    Science.gov (United States)

    Wang, Lai-Sheng

    2012-06-01

    Photoelectron spectroscopy in combination with computational studies over the past decade has shown that boron clusters possess planar or quasi-planar structures, in contrast to that of bulk boron, which is dominated by three-dimensional cage-like building blocks. All planar or quasi-planar boron clusters are observed to consist of a monocyclic circumference with one or more interior atoms. The propensity for planarity has been found to be due to both σ and π electron delocalization throughout the molecular plane, giving rise to concepts of σ and π double aromaticity. We have found further that the central boron atoms can be substituted by transition metal atoms to form a new class of aromatic compounds, which consist of a central metal atom and a monocyclic boron ring (M B_n). Eight-, nine-, and ten-membered rings of boron have been observed, giving rise to octa-, ennea-, and deca-coordinated aromatic transition metal compounds [1-3]. References: [1] ``Aromatic Metal-Centered Monocyclic Boron Rings: Co B_9^- and Ru B_9^-" (Constantin Romanescu, Timur R. Galeev, Wei-Li Li, A. I. Boldyrev, and L. S. Wang), Angew. Chem. Int. Ed. {50}, 9334-9337 (2011). [2] ``Transition-Metal-Centered Nine-Membered Boron Rings: M B_9 and M B_9^- (M = Rh, Ir)" (Wei-Li Li, Constantin Romanescu, Timur R. Galeev, Zachary Piazza, A. I. Boldyrev, and L. S. Wang), J. Am. Chem. Soc. {134}, 165-168 (2012). [3] ``Observation of the Highest Coordination Number in Planar Species: Decacoordinated Ta B10^- and Nb B_9^- Anions" (Timur R. Galeev, Constantin Romanescu, Wei-Li Li, L. S. Wang, and A. I. Boldyrev), Angew. Chem. Int. Ed. {51}, 2101-2105 (2012).

  3. 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...

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

    OpenAIRE

    Khandakar Md Habib Al Razi, Moritomi Hiroshi

    2013-01-01

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

  5. Secondary orbital effect in the electrocyclic ring closure of 7-Azahepta-1,2,4,6-tetraeneA CASSCF molecular orbital study.

    Science.gov (United States)

    Duncan, James A; Calkins, David E G; Chavarha, Mariya

    2008-05-28

    Results of (10,9)CASSCF/6-31G* and B3LYP/6-31G* level calculations on the potential surface for the electrocyclic ring closure of E-7-azahepta-1,2,4,6-tetraene 3 to 1-aza-6-methylidenecyclohexa-2,4-diene ( 4) are reported, as well as parallel calculations on the electrocyclizations of hepta-1,2,4,6-tetraene 5, hexa-1,3,5-triene 7, Z and E-1-aza-1,3,5-hexatrienes 9 and 10, and Z-7-azahepta-1,2,4,6-tetraene 12 for purposes of careful comparison. The 3 --> 4 rearrangement has been studied computationally with density functional theory (DFT) by others, leading to disagreement over whether it is pseudopericyclic (de Lera, A. R.; Alvarez, R.; Lecea, B.; Torrado, A.; Cossío, F. P. Angew. Chem., Int. Ed. 2001, 40, 557-561; de Lera, A. R.; Cossío, F. P. Angew. Chem., Int. Ed. 2002, 41, 1150-1152) or pericyclic (Rodríguez-Otero, J.; Cabaleiro-Lago, E. Angew. Chem., Int. Ed. 2002, 41, 1147-1150). In accordance with disrotatory motion, the normal mode vectors for TS 3-->4 calculated at the (10,9)CASSCF/6-31G* level show a greater magnitude of rotation of the N1-H group relative to the N1-C2 bond being formed than in TS 3-->4 calculated at the B3LYP/6-31G* level. Furthermore, comparison of orbital correlation diagrams constructed entirely from localized complete active space (CAS) molecular orbitals (MOs) for the electrocyclizations of 3, 5, 7, 9, and 10 suggest that it is the highest occupied delocalized pi-MO of 3 that is primarily responsible for sigma-bond formation in 4, not the terminal allenyl pi-bond MO. However, there does appear to be a special secondary orbital effect role for the nitrogen lone-pair and hence the process is likely neither purely pericyclic nor pseudopericyclic.

  6. 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.

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

    Directory of Open Access Journals (Sweden)

    M. Stuefer

    2013-04-01

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

  8. A Systematic Review of the Incidence, Risk Factors and Case Fatality Rates of Invasive Nontyphoidal Salmonella (iNTS) Disease in Africa (1966 to 2014)

    Science.gov (United States)

    Uche, Ifeanyi Valentine; MacLennan, Calman A.

    2017-01-01

    This study systematically reviews the literature on the occurrence, incidence and case fatality rate (CFR) of invasive nontyphoidal Salmonella (iNTS) disease in Africa from 1966 to 2014. Data on the burden of iNTS disease in Africa are sparse and generally have not been aggregated, making it difficult to describe the epidemiology that is needed to inform the development and implementation of effective prevention and control policies. This study involved a comprehensive search of PubMed and Embase databases. It documents the geographical spread of iNTS disease over time in Africa, and describes its reported incidence, risk factors and CFR. We found that Nontyphoidal Salmonella (NTS) have been reported as a cause of bacteraemia in 33 out of 54 African countries, spanning the five geographical regions of Africa, and especially in sub-Saharan Africa since 1966. Our review indicates that NTS have been responsible for up to 39% of community acquired blood stream infections in sub-Saharan Africa with an average CFR of 19%. Salmonella Typhimurium and Enteritidis are the major serovars implicated and together have been responsible for 91%% of the cases of iNTS disease, (where serotype was determined), reported in Africa. The study confirms that iNTS disease is more prevalent amongst Human Immunodeficiency Virus (HIV)-infected individuals, infants, and young children with malaria, anaemia and malnutrition. In conclusion, iNTS disease is a substantial cause of community-acquired bacteraemia in Africa. Given the high morbidity and mortality of iNTS disease in Africa, it is important to develop effective prevention and control strategies including vaccination. PMID:28056035

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

    Science.gov (United States)

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

    2014-08-01

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

  10. 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

  11. 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.

  12. 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

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

    Directory of Open Access Journals (Sweden)

    G. C. M. Vinken

    2011-11-01

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

  14. 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

  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. Mining the ESO WFI and INT WFC archives for known Near Earth Asteroids. Mega-Precovery software

    CERN Document Server

    Vaduvescu, O; Comsa, I; Paraschiv, A; Lacatus, D; Sonka, A; Tudorica, A; Birlan, M; Suciu, O; Char, F; Constantinescu, M; Badescu, T; Badea, M; Vidican, D; Opriseanu, C

    2013-01-01

    The ESO/MPG WFI and the INT WFC wide field archives comprising 330,000 images were mined to search for serendipitous encounters of known Near Earth Asteroids (NEAs) and Potentially Hazardous Asteroids (PHAs). A total of 152 asteroids (44 PHAs and 108 other NEAs) were identified using the PRECOVERY software, their astrometry being measured on 761 images and sent to the Minor Planet Centre. Both recoveries and precoveries were reported, including prolonged orbital arcs for 18 precovered objects and 10 recoveries. We analyze all new opposition data by comparing the orbits fitted before and after including our contributions. We conclude the paper presenting Mega-Precovery, a new online service focused on data mining of many instrument archives simultaneously for one or a few given asteroids. A total of 28 instrument archives have been made available for mining using this tool, adding together about 2.5 million images forming the Mega-Archive.

  17. Development of a Mobile System Decision-support for Medical Diagnosis of Asthma in Primary Healthcare--InteliMED.

    Science.gov (United States)

    Menezes, Júlio; Gusmão, Cristine

    2015-01-01

    The structure of public and primary healthcare in Brazil is organized in a way to provide decentralized services. In theory, this scenario could enable the usage of mobile devices integrated with information systems of several purposes. In addition, there is a need of decision-support tools that are based on collected evidences, once the professional of primary healthcare, which essentially has general knowledge (non-specialist). Therefore there is a need of information that support the decision-making process on more specific contexts. This paper presents the proposal, experience of development and application of the InteliMED, a decision-support system to asthma diagnosis of children and adolescents through decision-trees and mobile devices (smartphones and tablets).

  18. 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.

  19. 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.

  20. Quels conflits d'intérêts sont-ils constitutifs de gestion déloyale (art. 158 CP) ?

    OpenAIRE

    Deuel, Michael

    2013-01-01

    Ce travail examine quels types de conflits d'intérêts ont une pertinence pénale au regard de l’art. 158 CP relatif à la gestion déloyale. Les deux infractions décrites à l'art. 158 CP sont présentées et quatre types de conflits d'intérêts, pertinents dans le cas de conseils d'administration, sont décrits. Enfin, des situations dans lesquels ils peuvent constituer une infraction de gestion déloyale sont analysées.

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

    Science.gov (United States)

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

    2015-01-01

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

  2. 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.

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

    Science.gov (United States)

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

    2011-11-01

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

  4. 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.

  5. 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.

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

    Science.gov (United States)

    Pirhalla, Michael A.

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

  7. 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

  8. 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.

  9. 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.

  10. Effects of substrates and phosphate on INT (2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl tetrazolium chloride) and CTC (5-cyano-2,3-ditolyl tetrazolium chloride) reduction in Escherichia coli

    Science.gov (United States)

    Smith, J. J.; McFeters, G. A.

    1996-01-01

    The effects of substrates of primary aerobic dehydrogenases, and inorganic phosphate on aerobic INT and CTC reduction in Escherichia coli were examined. In general, INT produced less formazan than CTC, but INT (+) cell counts remained near values of CTC (+) cells. INT and CTC (+) cell numbers were higher than plate counts on R2A medium using succinate, formate, lactate, casamino acids, glucose, glycerol (INT only) and no substrate. Formate resulted in the greatest amount of INT and CTC formazan. Reduction of both INT and CTC was inhibited above 10 mmol l-1 phosphate, and this appeared to be related to decreased rates of O2 consumption. Formation of fluorescent CTC (+), but not INT (+) cells was also inhibited in a concentration dependent manner by phosphate above 10 mmol l-1. From light microscopic observations it appeared CTC formed increasing amounts of poorly or non-fluorescent formazan with increasing phosphate. Therefore, use of phosphate buffer in excess of 10 mmol l-1 may not be appropriate in CTC and INT reduction assays.

  11. Density Functional Study of the Optimized Structure, Enthalpy of Formation, Strain Energy, and Vibrational Properties of the Highly-Strained Carbon Complex: [15]Triangulane

    Science.gov (United States)

    Richardson, Steven L.; Pederson, Mark R.

    2002-03-01

    In organic chemistry, cyclopropane (C_3H_6) is a highly-strained three-membered carbon ring which can be networked to form [n]triangulanes, which are branched hydrocarbons consisting entirely of spiroannulated cyclopropyl groups. The C_2v-symmetric branched [15]triangulane (C_31H_34) have been recently synthesized (M. von Seebach, S. I. Kozhushkov, R. Boese, J. Benet-Buchholz, D. S. Yufit, J. A. K. Howard, and A. de Meijere, Angew. Chem. Int. Ed. 39,) 2495 (2001). and is the largest triangulane molecule experimentally known to date. We report accurate density functional studies(M. R. Pederson and K. A. Jackson, Phys. Rev. B41,) 7453 (1990). of [15]triangulane which determine its optimized geometry and have calculated an enthalpy of formation and strain energy, using the appropriate isodesmic and homodesmotic reactions. The vibrational frequencies of [15]triangulane are also computed and our results are compared to experimental results, where available.

  12. Interacting bubble clouds and their sonochemical production

    CERN Document Server

    Stricker, Laura; Rivas, David Fernandez; Lohse, Detlef

    2013-01-01

    Acoustically driven air pockets trapped in artificial crevices on a sur- face can emit bubbles which organize in (interacting) bubble clusters. With increasing driving power Fernandez Rivas et al. [Angew. Chem. Int. Ed., 2010] observed three different behaviors: clusters close to the very pits out of which they had been created, clusters pointing toward each other, and merging clusters. The latter behavior is highly undesired for technological purposes as it is associated with a reduction of the radical production and an enhancement of the erosion of the reactor walls. The dependence on the control parameters such as the distance of the pits and the conditions for cluster-merging are examined. The underlying mechanism, governed by the secondary Bjerknes forces, turns out to be strongly influenced by the nonlinearity of the bubble oscillations and not directly by the number of nucleated bubbles. The Bjerknes forces are found to dampen the bubble oscillations, thus reducing the radical production. Therefore, th...

  13. Stories of Feng Lin whose dissertation Is one of the national excellent doctoral dissertations%百篇优秀博士论文入选者冯琳小记

    Institute of Scientific and Technical Information of China (English)

    魏沛; 李晓娟

    2006-01-01

    @@ 冯琳说:"我是一个喜欢科研的普通学生." 2003年,在她博士三年级的时候,她曾在中国科学院研究生院作报告,当时的简介: 冯琳,女,1976年生.2000年9月起在中科院化学研究所攻读博士学位,师从江雷研究员,主要从事功能纳米界面材料的制备和研究工作,现已在世界著名化学期刊Angew. Chem.Int.Ed.上发表论文5篇,被Adv.Mater.主编约稿1篇,三年内发表文章影响因子总和超过30,申请专利4项.

  14. Myristoylation profiling in human cells and zebrafish

    Directory of Open Access Journals (Sweden)

    Malgorzata Broncel

    2015-09-01

    Full Text Available Human cells (HEK 293, HeLa, MCF-7 and zebrafish embryos were metabolically tagged with an alkynyl myristic acid probe, lysed with an SDS buffer and tagged proteomes ligated to multifunctional capture reagents via copper-catalyzed alkyne azide cycloaddition (CuAAC. This allowed for affinity enrichment and high-confidence identification, by delivering direct MS/MS evidence for the modification site, of 87 and 61 co-translationally myristoylated proteins in human cells and zebrafish, respectively. The data have been deposited to ProteomeXchange Consortium (Vizcaíno et al., 2014 Nat. Biotechnol., 32, 223–6 (PXD001863 and PXD001876 and are described in detail in Multifunctional reagents for quantitative proteome-wide analysis of protein modification in human cells and dynamic protein lipidation during vertebrate development׳ by Broncel et al., Angew. Chem. Int. Ed.

  15. Computational Exploration of Rh(III)/Rh(V) and Rh(III)/Rh(I) Catalysis in Rhodium(III)-Catalyzed C-H Activation Reactions of N-Phenoxyacetamides with Alkynes.

    Science.gov (United States)

    Yang, Yun-Fang; Houk, K N; Wu, Yun-Dong

    2016-06-01

    The selective rhodium-catalyzed functionalization of arenes is greatly facilitated by oxidizing directing groups that act both as directing groups and internal oxidants. We report density functional theory (B3LYP and M06) investigations on the mechanism of rhodium(III)-catalyzed redox coupling reaction of N-phenoxyacetamides with alkynes. The results elucidated the role of the internal oxidizing directing group, and the role of Rh(III)/Rh(I) and Rh(III)/Rh(V) catalysis of C-H functionalizations. A novel Rh(III)-Rh(V)-Rh(III) cycle successfully rationalizes recent experimental observations by Liu and Lu et al. ( Liu , G. Angew. Chem. Int. Ed. 2013 , 52 , 6033 ) on the reactions of N-phenoxyacetamides with alkynes in different solvents. Natural Bond Orbital (NBO) analysis confirms the identity of Rh(V) intermediate in the catalytic cycle.

  16. 金属催化环还原反应合成(±)-Phyllanthocin

    Institute of Scientific and Technical Information of China (English)

    1991-01-01

    烯烃化合物2的环还原生成化合物1的前体化合物的反应是1的全合成中的关键一步。该反应是在Pd催化条件下进行的,产率为86%。化合物2通过Alder烯烃反应关闭环的企图是不成功的。化合物1为临床抗癌药phyllanthoside的配基(TIPS=iPr3Si)。[Angew. Chem. Int. Ed. Engl., 29(5), 520 (1990)

  17. Unusually Large Young's Muduli of Amino Acid Molecular Crystals

    Science.gov (United States)

    Azuri, Ido; Meirzadeh, Elena; Ehre, David; Cohen, Sidney R.; Rappe, Andrew M.; Lahav, Meir; Lubomirsky, Igor; Kronik, Leeor

    Young's moduli of selected amino acid molecular crystals were studied both experimentally and computationally using nanoindentation and dispersion-corrected density functional theory. The Young modulus is found to be strongly facet-dependent, with some facets exhibiting exceptionally high values (as large as 44 GPa). The magnitude of Young's modulus is strongly correlated with the relative orientation between the underlying hydrogen-bonding network and the measured facet. Furthermore, we show computationally that the Young modulus can be as large as 70-90 GPa if facets perpendicular to the primary direction of the hydrogen-bonding network can be stabilized. This value is remarkably high for a molecular solid and suggests the design of hydrogen-bond networks as a route for rational design of ultra-stiff molecular solids. Angew. Chem. Int. Ed.. doi: 10.1002/anie.201505813.

  18. [6]Cyclo-2,7-naphthylene: a redetermination

    Directory of Open Access Journals (Sweden)

    Waka Nakanishi

    2011-07-01

    Full Text Available Single crystals of a macrocyclic hydrocarbon, [6]cyclo-2,7-naphthylene ([6]CNAP, C60H36 were prepared from anthracene melt with a prolonged time for the recrystallization. The crystal of improved quality led to the correction of the space-group assignment to Cmca from Poverline1 in the original determination [Nakanishi et al. (2011 Angew. Chem. Int. Ed. 50, 5323–5326] and the refinement of anisotropic displacement parameters of all C atoms. The refined molecular structure with C2h point symmetry indicated that the strain on the naphthyl rings of [6]CNAP is smallest among the congeners. Despite the large macrocyclic structure, molecules are packed in a ubiquitous herringbone motif. A short C—C distance of 3.119 (4 Å was found in the stacking direction, and a short C—H distance of 2.80 Å was found in the intercolumnar contact.

  19. Two-step spin-switchable tetranuclear Fe(II) molecular solid: Ab initio theory and predictions

    Science.gov (United States)

    Maldonado, Pablo; Kanungo, Sudipta; Saha-Dasgupta, Tanusri; Oppeneer, Peter M.

    2013-07-01

    Using density functional theory supplemented with on-site Coulomb U interaction in combination with ab initio molecular dynamics simulations, we investigate the spin-crossover (SCO) properties of a Fe(II) based cyanide-bridged square molecular system, [FeII4(μ-CN)4(bpy)4(tpa)2](PF6)4 (where bpy = 2,2'-bipyridine and tpa = tris(2-pyridylmethyl)amine], exhibiting a two-step SCO transition. The ab initio calculated SCO temperatures are found to show remarkably good agreement with experimentally measured spin conversion temperatures [M. Nihei , Angew. Chem., Int. Ed.1433-785110.1002/anie.200502216 44, 6484 (2005)]. Our theoretical study predicts further chemo switching of the spin state by introduction of guest molecules such as CO2, CS2, and H2O into the porous topology of the system, which would add another dimensionality to this interesting material.

  20. 多叠氮化物引人注目

    Institute of Scientific and Technical Information of China (English)

    诸平

    2004-01-01

    @@ 据美国(Chemical & Engineering News)2004年6月24日报道[1],近几个月来有几个研究小组报道了他们近期新合成的二元金属多叠氮化合物M(N3)n,导致M(N3)n数量急剧增长.最新例证之一就是第一个二元四叠氮化物,已经由美国南加州大学(USC)的化学教授Karl O. Christe和博士后Ralf Haiges及其合作者合成,并进行了表征,研究结果发表于德国2004年第43卷[Angew. Chem. Int. Ed., 2004,43:3148] .Ti(N3)4合成反应如下:

  1. Melting of "non-magic" argon clusters and extrapolation to the bulk limit

    Science.gov (United States)

    Senn, Florian; Wiebke, Jonas; Schumann, Ole; Gohr, Sebastian; Schwerdtfeger, Peter; Pahl, Elke

    2014-01-01

    The melting of argon clusters ArN is investigated by applying a parallel-tempering Monte Carlo algorithm for all cluster sizes in the range from 55 to 309 atoms. Extrapolation to the bulk gives a melting temperature of 85.9 K in good agreement with the previous value of 88.9 K using only Mackay icosahedral clusters for the extrapolation [E. Pahl, F. Calvo, L. Koči, and P. Schwerdtfeger, "Accurate melting temperatures for neon and argon from ab initio Monte Carlo simulations," Angew. Chem., Int. Ed. 47, 8207 (2008)]. Our results for argon demonstrate that for the extrapolation to the bulk one does not have to restrict to magic number cluster sizes in order to obtain good estimates for the bulk melting temperature. However, the extrapolation to the bulk remains a problem, especially for the systematic selection of suitable cluster sizes.

  2. 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.

  3. 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.

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

    Directory of Open Access Journals (Sweden)

    Wang Huijun

    2010-05-01

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

  5. 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.

  6. 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.

  7. 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.

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

    Science.gov (United States)

    Verma, Mahendra P.

    2012-12-01

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

  9. Gr-1intCD11b+ myeloid-derived suppressor cells accumulate in corneal allograft and improve corneal allograft survival.

    Science.gov (United States)

    Choi, Wungrak; Ji, Yong Woo; Ham, Hwa-Yong; Yeo, Areum; Noh, Hyemi; Jin, Su-Eon; Song, Jong Suk; Kim, Hyeon Chang; Kim, Eung Kwon; Lee, Hyung Keun

    2016-12-01

    We identified the characteristics of myeloid-derived suppressor cells (MDSCs) and investigated their mechanism of induction and their functional role in allograft rejection using a murine corneal allograft model. In mice, MDSCs coexpress CD11b and myeloid differentiation antigen Gr-1. Gr-1(+)CD11b(+) cells infiltrated allografted corneas between 4 d and 4 wk after surgery; however, the frequencies of Gr-1(+)CD11b(+) cells were not different between accepted and rejected allografts or in peripheral blood or BM. Of interest, Gr-1(int)CD11b(+) cells, but not Gr-1(hi)CD11b(+) cells, infiltrated the accepted graft early after surgery and expressed high levels of immunosuppressive cytokines, including IL-10, TGF-β, and TNF-related apoptosis-inducing ligand. This population remained until 4 wk after surgery. In vitro, only high dose (>100 ng/ml) of IFN-γ plus GM-CSF could induce immunosuppressive cytokine expression in Gr-1(int)CD11b(+) cells. Furthermore, adoptive transfer of Gr-1(int)CD11b(+) cells reduced T cell infiltration, which improved graft survival. In conclusion, high-dose IFN-γ in allograft areas is essential for development of Gr-1(int)CD11b(+) MDSCs in corneal allografts, and subtle environmental changes in the early period of the allograft can result in a large difference in graft survival.

  10. 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.

  11. 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/.

  12. 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

  13. Molecular Structure and Chirality Determination from Pulsed-Jet Fourier Transform Microwave Spectroscopy

    Science.gov (United States)

    Lobsiger, Simon; Perez, Cristobal; Evangelisti, Luca; Seifert, Nathan A.; Pate, Brooks; Lehmann, Kevin

    2014-06-01

    Fourier transform microwave (FTMW) spectroscopy has been used for many years as one of the most accurate methods to determine gas-phase structures of molecules and small molecular clusters. In the last years two pioneering works ushered in a new era applications. First, by exploiting the reduced measurement time and the high sensitivity, the development of chirped-pulse CP-FTMW spectrometers enabled the full structural determination of molecules of increasing size as well as molecular clusters. Second, and more recently, Patterson et al. showed that rotational spectroscopy can also be used for enantiomer-specific detection. Here we present an experimental approach that combines both in a single spectrometer. This set-up is capable to rapidly obtain the full heavy-atom substitution structure using the CP-FTMW features. The inclusion of an extra set of broadband horns allows for a chirality-sensitive measurement of the sample. The measurement we implement is a three-wave mixing experiment that uses time-separated pulses to optimally create the chiral coherence - an approach that was proposed recently. Using samples of R-, S- and racemic Solketal, the physical properties of the three-wave mixing experiment were studied. This involved the measurement of the corresponding nutation curves (molecular signal intensity vs excitation pulse duration) to demonstrate the optimal pulse sequence. The phase stability of the chiral signal, required to assign the absolute stereochemistry, has been studied as a function of the measurement signal-to-noise ratio using a "phasogram" method. G. G. Brown, B. C. Dian, K. O. Douglass, S. M. Geyer, S. T. Shipman, B. H. Pate, Rev. Sci. Instrum. 2008, 79, 053103. D. Patterson, M. Schnell, J. M. Doyle, Nature 2013, 497, 475-477. D. Patterson, J. M. Doyle, Phys. Rev. Lett. 2013, 111, 023008. V. A. Shubert, D. Schmitz, D. Patterson, J. M. Doyle, M. Schnell, Angew. Chem. Int. Ed. 2014, 53, 1152-1155. J.-U. Grabow, Angew. Chem. 2013, 125, 11914

  14. Vibrational Spectroscopy of Transient Dipolar Radicals via Autodetachment of Dipole-Bound States of Cold Anions

    Science.gov (United States)

    Huang, Dao-Ling; Liu, Hong-Tao; Dau, Phuong Diem; Wang, Lai-Sheng

    2014-06-01

    . 137, 116101 (2012). 4 I. Leon, Z. Yang, and L. S. Wang, J. Chem. Phys. 138, 184304 (2013). 5 H. T. Liu, C. G. Ning, D. L. Huang, P. D. Dau, and L. S. Wang, Angew. Chem. Int. Ed. 52, 8976 (2013). 6 H. T. Liu, C. G. Ning, D. L. Huang, and L. S. Wang, Angew. Chem. Int. Ed. (accepted)

  15. 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

  16. 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.

  17. 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.

  18. 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

  19. 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

  20. 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.

  1. Por una filosofía del límite: Sergio Cotta, intérprete de Montesquieu

    Directory of Open Access Journals (Sweden)

    Thomas Casadei

    2009-01-01

    Full Text Available Junto a André Masson y a Robert Shackleton, Sergio Cotta ha sido el mayor estudioso e intérprete de Montesquieu en el siglo XX. Además de haber cuidado la primera edición crítica completa del Esprit des lois (Lo spirito delle leggi, Torino, 1952, tiene el mérito de haber realizado la primera monografía auténticamente científi ca sobre el conjunto del pensamiento de Montesquieu (Montesquieu e la scienza della società, Torino, 1953. Propugnador de la interpretación "sociológica" de Montesquieu (Montesquieu es el fundador de una ciencia empírica de la sociedad, Cotta ha aportado contribuciones originales a la hora de sacar a la luz aspectos fundamentales del pensamiento del filósofo francés, como la concepción de la religión y del cristianismo en particular como elementos generadores de orden social y político a la vez que como fuente de libertad; la visión dialéctica del bien común y de la libertad junto con la valoración relacionada del papel de los partidos y del pluralismo político-social; la idea del límite como clave de acceso privilegiada para el análisis y la resolución de los problemas de la política y de la moral. Nadie como Cotta ha sabido delinear la imagen quizá más apropiada y convincente de Montesquieu, la de "filósofo del límite".

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

    Science.gov (United States)

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

    2015-08-01

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

  3. 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.

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

    Science.gov (United States)

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

    2017-03-01

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

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

    Science.gov (United States)

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

    2016-01-01

    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.

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

    Science.gov (United States)

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

    2016-05-01

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

  7. 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.

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

    Science.gov (United States)

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

    2015-03-01

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

  9. 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.

  10. 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.

  11. 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.

  12. "Ismos", "ícones" e intérpretes: as lógicas das "etiquetagens" na política de dois estados brasileiros (MA e RS)

    OpenAIRE

    Igor Gastal Grill

    2012-01-01

    O trabalho de fabricação de "etiquetas" e "ícones" da política brasileira é examinado neste artigo. O foco recai sobre "vultos" e intérpretes da história política de dois estados brasileiros, Rio Grande do Sul (RS) e Maranhão (MA), assim como sobre as versões produzidas acerca do "Getulismo", "Pasqualinismo", "Brizolismo", "Vitorinismo" e "Sarneysismo". O exercício de análise executado consistiu em perceber as ligações entre os intérpretes desses "ismos", os líderes políticos e os tecidos rel...

  13. La veille stratégique intégrée: Connaissances, mimétisme, niveau d’aspiration

    OpenAIRE

    Luc Chaput

    2006-01-01

    Le présent article présente un modèle intégré de veille stratégique, méthodologie de base en gestion de projet. Les étapes importantes sont : étalonnage, gestion des connaissances, isomorphisme, aspiration. Le modèle permet de mieux identifier les risques lors des innovations menant à l’application technologique.

  14. Comment on "A study of phantom scalar field cosmology using Lie and Noether symmetries" [Int. J. Mod. Phys. D 25 (2016) 1650051

    CERN Document Server

    Paliathanasis, Andronikos; Tsamparlis, Michael

    2016-01-01

    We show that the recent results of \\ [Int. J. Mod. Phys. D 25 (2016) 1650051] on the application of Lie/Noether symmetries in scalar field cosmology are well-known in the literature while the problem could have been solved easily under a coordinate transformation. That follows from the property, that the admitted group of invariant transformations of dynamical system is independent on the coordinate system.

  15. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2006-07-01

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

  17. La place du groupe de pairs dans l’intégration des nouvelles aides-soignantes dans les EHPAD

    Directory of Open Access Journals (Sweden)

    François Aubry

    2010-12-01

    Full Text Available Cet article propose une problématisation de l’intégration des aides-soignantes dans les organisations gériatriques de type EHPAD, en France, à partir du postulat théorique de l’habilitation, défini par Marcelle Stroobants. Devenir aide-soignante n’est pas uniquement le prolongement continu d’une formation, de l’acquisition d’un diplôme et de l’obtention d’un emploi. Le processus d’intégration des nouvelles aides-soignantes dans l’organisation est une étape informelle fondamentale au fait d’entrer dans le métier. À travers l’analyse de vingt-quatre entretiens biographiques, nous avons pu relever la contradiction entre les propos des acteurs, proposant une vision naturalisée du choix professionnel, et le récit de leur parcours professionnel. Ce décalage met en avant l’importance du processus de construction identitaire par le groupe de pairs. Les différentes approches sociologiques de la compétence ne proposent pas une vision aussi globale que celle de l’habilitation, qui permet un renversement de la perspective individualiste de formation. Dans le prolongement de cette théorie, nous insisterons ainsi sur le rôle central du jugement des pairs, attributif de compétence, pour ce métier fortement dominé socialement.The role of peer group in integration of new nursing’s aides in geriatric nursing homesThis paper proposes a problematization of the integration of nursing’s aides in organizations like geriatric nursing homes in France, from the theoretical premise of “habilitation”, defined by Marcelle Stroobants. Becoming a nursing’s aides not only the continuous extension of training, acquisition of a diploma and getting a job.The process of integrating new nursing’s aides in the organization is a fundamental informal stage in the fact of entering the profession.Through analysis of twenty-four biographical interviews, we could note the contradiction between what actors speech, offering a

  18. El intérprete de Lengua de Signos en el ámbito educativo: problemática y propuestas de mejora

    Directory of Open Access Journals (Sweden)

    Marina Uría Fernández

    2017-01-01

    Full Text Available La figura del intérprete de Lengua de Signos es un recurso en el aprendizaje de los alumnos con discapacidad auditiva que contribuye al desarrollo de la experiencia bilingüe en los centros educativos españoles. Este estudio se centra en la figura del intérprete de Lengua de Signos como pieza fundamental en el entorno de aprendizaje del alumnado sordo en la Comunidad Autónoma de Castilla y León. El objetivo general del estudio es analizar los factores que obstaculizan y facilitan la labor del intérprete en los centros educativos de Castilla y León. Se ha utilizado una metodología de corte cualitativo de exploración descriptiva y evaluativa orientada a la decisión, utilizando el análisis DAFO para la interpretación de los resultados obtenidos. La muestra de este estudio ha estado constituida por diez intérpretes de Lengua de Signos que ejercían su profesión en centros públicos de Castilla y León durante el curso académico 2013/2014, seleccionados a través de la técnica cualitativa de informantes clave. Los resultados obtenidos destacan el desconocimiento del profesional intérprete de Lengua de Signos por parte de la comunidad educativa, la falta de criterios normativos que regulen equitativamente la participación de este profesional en el centro, y finalmente, la necesidad de una mayor integración de esta figura en el ámbito educativo para mejorar la calidad de la experiencia bilingüe de los alumnos sordos. Algunas de las propuestas más relevantes para superar los puntos débiles y potenciar los puntos fuertes identificados en el estudio son potenciar el trabajo en equipo entre todos los agentes educativos y sociales, la sensibilización y asesoramiento de toda la comunidad educativa y el desarrollo de estrategias individualizadas y adaptadas a las necesidades de cada uno de estos alumnos.

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

    Science.gov (United States)

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

    2016-05-01

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

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

    Science.gov (United States)

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

    2014-12-01

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

  1. 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

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

    Science.gov (United States)

    Cuchiara, G. C.; Carvalho, J.

    2013-05-01

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

  3. 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.

  4. 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…

  5. 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…

  6. 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...

  7. 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)

  8. Intégrer le genre dans les politiques de l’emploi en Ile-de-France

    Directory of Open Access Journals (Sweden)

    Gwenaëlle Perrier

    2009-12-01

    Full Text Available Cet article analyse la mise en œuvre de la méthode de gender mainstreaming par le biais d’une étude de cas. Il analyse l’effectivité et les modalités de l’intégration de l’objectif d’égalité entre les sexes dans la mise en œuvre du Fonds Social Européen (programme européen cofinançant les politiques d’emploi des Etats-membres, à travers l’étude des discours et des pratiques des acteurs de ce programme dans la région française d’Ile-de-France. L’introduction du gender mainstreaming communautaire a certes légitimé et promu l’action des chargées de mission aux droits des femmes et à l’égalité auprès des acteurs des politiques de l’emploi au niveau local. Ainsi, celles-ci ont initié une stratégie d’apprentissage de l’égalité reposant sur des mesures de sensibilisation et de formation. Toutefois, cette stratégie non contraignante se heurte à des limites. Tout d’abord car elle manque encore de contrôles et de sanctions effectifs dans la mise en œuvre du Fonds Social Européen, qui permettraient de rendre le critère de la promotion de l’égalité plus contraignant. En outre, l’action des agent-e-s locaux de la politique de l’emploi est limitée par les difficultés liées au contexte social. Dans cette perspective, ceux-ci viennent en aide aux demandeurs d’emploi pour résoudre de nombreux problèmes, sur lesquels ils ont parfois peu d’influence, de sorte que le critère d’égalité entre les sexes peut apparaître secondaire.In diesem Artikel wird die konkrete Umsetzung des sog. Gender Mainstreaming in einer Fallstudie analysiert. Untersucht werden die Effektivität und die Bedingungen einer Umsetzung des Ziels, Frauen und Männer gleichzustellen, am Beispiel des Europäischen Sozialfonds, eines Programms der Europäischen Union zur Kofinanzierung der Beschäftigungspolitiken der Mitgliedsstaaten. Anhand der konkreten Implementierung dieses Programms in der französischen Region

  9. 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.

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

    Science.gov (United States)

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

    2006-06-01

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

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

    Science.gov (United States)

    Yan, Renchang; Bian, Jianchun

    2015-07-01

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

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

    Science.gov (United States)

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

    2015-12-01

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

  13. 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.

  14. 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.

  15. 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

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

    Science.gov (United States)

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

    2017-03-01

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

  17. 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…

  18. Chem Ed Compacts

    Science.gov (United States)

    Wolf, Walter A., Ed.

    1978-01-01

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

  19. ChemView

    Data.gov (United States)

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

  20. Chem Ed Compacts

    Science.gov (United States)

    Wolf, Walter A., Ed.

    1978-01-01

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

  1. Intégration des Tice et apprentissage de l'enseignement : une approche systémique Integrating technology and learning to teach: a systemic perspective

    Directory of Open Access Journals (Sweden)

    Francis Bangou

    2006-11-01

    Full Text Available De nombreuses études soulignent à quel point il est complexe d'analyser les changements pédagogiques entraînés par l'intégration des Tice. Cette recherche-action tente d'analyser de façon systémique les interrelations qu'entretient l'intégration des Tice avec les changements pédagogiques dans le cadre d'un programme de formation d'enseignants en langues étrangères au sein d'une grande université américaine. Le cadre théorique nous permettra tout d'abord de délimiter une perspective systémique et de présenter notre conception de l'intégration des Tice et de l'apprentissage. Puis, nous présenterons notre étude et en résumerons les principaux résultats afin d'illustrer la complexité d'une telle relation.Many studies underline how difficult it is to analyse the pedagogical changes caused by the integration of technology. This action research aims to analyse, from a systemic point of view, the interrelations that exist between the integration of technology and pedagogical change. The study took place in a foreign and second language teacher education program at a large American university. First, we will define a systemic perspective as well as the concepts of technology integration and learning. Then, to illustrate the complexity of such relationship, we will describe our study and summarize the main results.

  2. 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.

  3. 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.

  4. Liens entre mouvement de translation et translation mathématique : une proposition pour un cours intégrant physique et mathématiques

    OpenAIRE

    2007-01-01

    Cet article issu d’un mémoire de DEA (BA, 2003) et d’une thèse en cours s’intéresse à la question des liens entre mathématiques et physique. Dans un article de cette revue Gasser (1996) avait bien montré la confusion faite par les élèves et certains professeurs de mathématiques entre mouvement de translation et mouvement rectiligne. Au-delà de cet amalgame, notre propos est d’expliciter le lien qui existe entre mouvement de translation et translation mathématique. Sur la base de cette explici...

  5. L'intégration du format P.D.F. dans l'élaboration des systèmes d'information

    OpenAIRE

    Giraud, Eric; Dou Goarin, Carine

    1997-01-01

    International audience; Subissant l'accroissement du flux d'information, les PME-PMI doivent posséder des outils de gestion et de stockage performants. Cet état de fait est devenu une évidence, au même titre que la nécessité d'intégrer le résultat de leur Veille Technologique dans leurs processus de prise de décision. La collecte de l'information est essentielle, et un système d'information efficient doit s'organiser autour de structures et de techniques permettant une utilisation conviviale ...

  6. Exploitation et maintenance des infrastructures urbaines: Système intégré de gestion des ressources en eau et en énergie

    OpenAIRE

    Storelli, Stéphane

    2007-01-01

    Cet article met en évidence l’importance des réseaux techniques pour une gestion et une exploitation optimale des municipalités. Cependant, il existe également des risques d’exploitation, qu’il s’agit de considérer et de rectifier. Dans cette optique, l’approche urbistique, développée à Martigny par le Centre de Recherches Energétiques et Municipales (CREM) depuis 1986, promeut l’utilisation et l’intégration des nouvelles technologies, afin de faciliter une gestion et une exploitation systémi...

  7. La construction sociale du travail intérimaire : de ses origines aux États-Unis à son institutionnalisation en France

    OpenAIRE

    Belkacem, Rachid; Kornig, Cathel

    2011-01-01

    Valorisation d'une thèse en économie sur l'histoire du développement de l'intérim en Europe.; National audience; The aim of this paper is the study of the historical development of temporary work. Temporary workers agencies (TWA) appear first at the beginning of the last century in the United States and in the United Kingdom. From the years 1940 on, their fast development carried by large companies of temporary work would be based first of all on the secretarial work needs. Introduced in Fran...

  8. Instituições e cooperação social em Douglass North e nos intérpretes weberianos do atraso brasileiro

    Directory of Open Access Journals (Sweden)

    Hélio Afonso de Aguilar Filho

    2011-09-01

    Full Text Available O artigo tem por objetivo resgatar a aproximação teórica entre o arcabouço institucionalista de Douglass North e os argumentos utilizados por intérpretes do Brasil de reconhecida orientação weberiana, como Sérgio Buarque de Holanda, Vianna Moog e Raymundo Faoro. Para tanto, privilegia o entendimento da relação entre instituições e cooperação social presentes na obra desses autores como variável relevante para explicar o desempenho de longo prazo da economia brasileira, bem como de seu relativo atraso.

  9. L’intégration des enfants handicapés en milieu scolaire ordinaire - Le cas particulier de l’autisme

    OpenAIRE

    Hayek, Hasnaa

    2013-01-01

    La scolarisation des enfants ayant des troubles autistiques en milieu scolaire ordinaire reste un défi à ce jour là. La recherche vise à croiser le point de vue des parents, des enseignants et des auxiliaires de vie scolaire vis-à-vis de cette scolarisation.; L'intégration des enfants handicapés en milieu scolaire ordinaire -Le cas particulier de l'autisme Résumé L'objectif de notre recherche de doctorat est d'apporter des éléments de réponses aux questions suivantes : La scolarisation dans u...

  10. Denise Aigle. L’intégration des Mongols dans le rêve eschatologique médiéval

    OpenAIRE

    Tanase, Thomas

    2017-01-01

    Dans cette étude détaillée d’une quarantaine de pages, D. Aigle s’intéresse à la question du Prêtre Jean, relue à travers la confrontation avec les sources islamiques. La victoire du chef des Qara Kitai sur le sultan seldjoukide Sanjar en 1141 fut à l’origine des premiers bruits sur le Prêtre Jean dans les sources latines. L’A. rappelle la montée au pouvoir de Gengis Khan pour passer ensuite à l’attaque mongole sur l’Europe. En réaction, les premiers missionnaires partent vers les terres mong...

  11. Modélisation de la chaîne logistique pharmaceutique marocaine Vers l'intégration du facteur risque

    OpenAIRE

    CHRIFI, HABIB; Echchatbi, Abdelwahed; CHERKAOUI, Abdelkbir

    2015-01-01

    International audience; L'industrie pharmaceutique a toujours été confrontée à des enjeux aussi multiples qu'importants tel que la traçabilité, les conditions de transport et de stockage, contrôle des coûts, maîtrise des stocks et des ruptures, délais de péremption et respect de la réglementation nationale et internationale (pour ne citer que ces enjeux). La seule prise en compte de ces facteurs reste insuffisante, la non intégration de la dimension risque dans les processus de gestion consti...

  12. The Optical Stark Spectrum of the [17.8]0+-X1Σ+ Band of Gold Monofluoride, AuF

    Science.gov (United States)

    Zhang, Ruohan; Qin, Chengbing; Steimle, Timothy C.; Varberg, Thomas

    2012-06-01

    The bonding and electrostatic prperties of gold containig molecules are highly influenced by realtivistic effects. Recently Varberg's group reported on the field-free detection and analysis of the [17.8]0+-X1Σ+ band system of AuF at Doppler limited resolution. Here we report on the analysis of the same band recorded field free and in the presence of a static electric field for a cold molecular beam sample. The Stark induced shifts of the R(0)(17756.156 cm-1), R(1)(17756.640 cm-1) and P(1)(17755.123 cm-1)branch features were analyzed to determine the permanent electric dipole moment, μel, of 2.025 D and 4.218 D for the [17.8]0+ and X1Σ+ states, respectively. The agreement with the various DFT and wave-function based predictions will be discussed. P.Pyykko; Angew Chem. Int 43 4412, 2004. E.K. Butler, B. J. Knurr, K. J. Manke, T. R. Vervoot, and T. D. Varberg; J. Phys. Chem. A 114 4831, 2010. E. Goll, and H. Stoll; Phys. Rev. A 76 032507, 2007. F. Holka, A. Avramopoulos, O. Loboda, V. Kello, and M.G. Papadopoulos; Chem.Phys. Lett 472 185, 2009.

  13. 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.

  14. 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

  15. 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

    Directory of Open Access Journals (Sweden)

    Lázaro Rafael

    2009-11-01

    Full Text Available Abstract Background 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. Methods 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. Results 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. Conclusion Our data suggest that the Int7G24A variant represents a risk factor for CRC in the male Spanish population.

  16. 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.

  17. 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

  18. Rapid and simple solid-phase esterification of sialic acid residues for quantitative glycomics by mass spectrometry.

    Science.gov (United States)

    Miura, Yoshiaki; Shinohara, Yasuro; Furukawa, Jun-ichi; Nagahori, Noriko; Nishimura, Shin-Ichiro

    2007-01-01

    A rapid and quantitative method for solid-phase methyl esterification of carboxy groups of various sialylated oligosaccharides has been established. The method employed a triazene derivative, 3-methyl-1-p-tolyltriazene, for facile derivatization of oligosaccharides immobilized onto general solid supports such as Affi-Gel Hz and gold colloidal nanoparticles in a multiwell plate. The workflow protocol was optimized for the solid-phase processing of captured sialylated/unsialylated oligosaccharides separated from crude sample mixtures by chemical ligation. From tryptic and/or PNGase F-digest mixtures of glycoproteins, purification by chemoselective immobilization, esterification and recovery were achieved in the same well of the filter plate within three hours when used in conjunction with "glycoblotting technology" (S.-I. Nishimura, K. Niikura, M. Kurogochi, T. Matsushita, M. Fumoto, H. Hinou, R. Kamitani, H. Nakagawa, K. Deguchi, N. Miura, K. Monde, H. Kondo, High-throughput protein glycomics: Combined use of chemoselective glycoblotting and MALDI-TOF/TOF mass spectrometry: Angew. Chem. 2005, 117, 93-98; Angew. Chem. Int. Ed. 2005, 44, 91-96). The recovered materials were directly applicable to subsequent characterization by mass spectrometric techniques such as MALDI-TOF for large-scale glycomics of both neutral and sialylated oligosaccharides. On-bead/on-gold nanoparticle derivatization of glycans containing sialic acids allowed rapid and quantitative glycoform profiling by MALDI-TOF MS with reflector and positive ion mode. In addition to its simplicity and speed, the method eliminates the use of unfavorable halogenated solvents such as chloroform and dichloromethane or volatile solvents such as diethyl ether and hexane, resulting in a practical and green chemical method for automated robotic adaptation.

  19. Theoretical study of the human bradykinin-bradykinin B2 receptor complex.

    Science.gov (United States)

    Gieldon, Artur; Lopez, Jakob J; Glaubitz, Clemens; Schwalbe, Harald

    2008-10-13

    The interaction of bradykinin (BK) with the bradykinin B2 receptor (B2R) was analyzed by using molecular modeling (MM) and molecular dynamics (MD) simulations. A homology model for B2R has been generated and the recently determined receptor-bound solid-state NMR spectroscopic structure of BK (Lopez et al., Angew. Chem. 2008, 120, 1692-1695; Angew. Chem. Int. Ed. 2008, 47, 1668-1671) has been modeled into the binding pocket of the receptor to probe the putative ligand-receptor interface. The experimental hormone structure fitted well into the binding pocket of the receptor model and remained stable during the MD simulation. We propose a parallel orientation of the side chains for Arg1 and Arg9 in BK that is bound to B2R. The MD simulation study also allows the conformational changes that lead to the activated form of B2R to be analyzed. The hydrogen bond between N140 (3.35) and W283 (6.48) is the key interaction that keeps the receptor in its inactive form. This hydrogen bond is broken during the MD simulation due to rotation of transmembrane helix 3 (TM3) and is replaced by a new hydrogen bond between W283 (6.48) and N324 (7.45). We propose that this interaction is specific for the activated form of the bradykinin B2 receptor. Additionally, we compared and discussed our putative model in the context of the structural model of the partially activated rhodopsin (Rh*) and with the known biochemical and structural data.

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

    Science.gov (United States)

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

    2014-08-01

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

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

    Science.gov (United States)

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

    2014-04-01

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

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

    Science.gov (United States)

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

    2014-12-01

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

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

    Directory of Open Access Journals (Sweden)

    X. Tie

    2009-07-01

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

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

    Directory of Open Access Journals (Sweden)

    X. Tie

    2009-04-01

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

  5. 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.

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

    Science.gov (United States)

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

    2015-01-01

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

  7. 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

  8. 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

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

    Science.gov (United States)

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

    2016-10-01

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

  10. 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%.

  11. 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

  12. L’intérêt historiographique des manuscrits de travail de linguistes : l’exemple de la linguistique générale de Joseph Vendryes

    Directory of Open Access Journals (Sweden)

    Testenoire Pierre-Yves

    2016-01-01

    Full Text Available Dans quelle mesure les manuscrits de travail des linguistes présentent-ils un intérêt pour les historiens de la linguistique ? Ce type de documents suscite, depuis quelques années, un regain indéniable de curiosité. L’exploration d’un nombre croissant de fonds d’archives de savants permet, au-delà d’un élargissement de l’horizon documentaire, d’envisager des approches comparatives entre différentes pratiques savantes. Elle ouvre aussi de nouvelles interrogations. Cet article réfléchit à l’intérêt historiographique de ce type de documents à partir d’un cas inédit : les papiers de travail consacrés à la linguistique générale du linguiste français, Joseph Vendryes (1875-1960. On met en évidence le double intérêt des archives privées de savants : documentaire et processuel. On aborde, dans un premier temps, les manuscrits d’un point de vue documentaire de façon à dégager ce que leur prise en compte modifie de notre connaissance de la linguistique générale de Joseph Vendryes. Le deuxième temps, consacré à la perspective processuelle, fait des manuscrits le lieu de l’observation de la méthode. Il s’agit d’analyser, à partir des manuscrits préparatoires à l’écriture d’un article, comment s’élabore un discours scientifique à caractère général sur le langage et les langues. Ces archives privées sont au carrefour de questionnements de recherche qui relèvent aussi bien d’une histoire conceptuelle que d’une histoire sociale des sciences du langage.

  13. Vers une démarche structurée de gestion forestière intégrée et participative

    OpenAIRE

    Rondeux, Jacques

    2005-01-01

    Cette note présente une approche structurée de mise en oeuvre d’une gestion forestière intégrée et participative testée, dans le cadre d’un massif boisé de plusieurs milliers d’hectares situé en Belgique méridionale. Le processus de décision se déroule en trois phases : la construction de scénarios de gestion potentiels, leur évaluation par l’intermédiaire d’indicateurs spécifiques puis leur comparaison multicritère. Ces étapes, dont l’accomplissement résulte souvent d’itérations successives,...

  14. Outils de CAO et conception structurée de systèmes intégrés sur siliciu

    OpenAIRE

    Rougeaux, François-René

    1987-01-01

    La représentation symbolique des masques de circuits intégrés est connue depuis environ quinze ans, mais n'est développée que depuis quelques années. Presque tous les systèmes de CAO développés récemment font usage d'une représentation symbolique des masques de circuits afin de simplifier la conception. Dans cette thèse, un système symbolique hiérarchique de dessin des masques est décrit. Un langage de description et un environnement graphique sont présentés. L'environnement graphique est uti...

  15. Comment on Neiser et al. Assessment of Dextran Antigenicity of Intravenous Iron Preparations with Enzyme-Linked Immunosorbent Assay (ELISA). Int. J. Mol. Sci. 2016, 17, 1185.

    Science.gov (United States)

    Strom, Claes C; Andreasen, Hans B

    2017-01-10

    All IV iron complexes carry a risk of potentially fatal allergic type hypersensitivity reactions. The mechanism(s) behind these reactions is unknown but the limited data available suggests that classic IgE mediated allergy is exceedingly rare, if ever occurring. Iron-carbohydrate molecules are complex nano-particles and trying to reduce the risk of serious hypersensitivity to antibody binding of an artificial antibody seems meaningless. A recently published analysis of safety data from randomized clinical trials confirms the method reported by Neiser to be useless to predict reaction risk. In conclusion, the study by Neiser et al. is biased, contains no new information, and has no clinical relevance. We are concerned that the association of the authors with a commercial entity has caused a conflict of interest that biases not only the results, but the entire experimental setup against competitors. (Comment on Neiser et al. Int. J. Mol. Sci. 2016, 17, 1185, doi:10.3390/ijms17071185).

  16. Modélisation et intégration de convertisseurs DC-DC à capacité commutée et à résonance

    OpenAIRE

    Chevalier, Florian; Pillonnet, Gaël

    2016-01-01

    International audience; L'émergence de systèmes sur puce intégrant de multiples fonctions pour les applications embarquées a fait apparaître un besoin d'alimentations DC-DC distribuées. Dans ce cadre, les convertisseurs à capacité commutée se sont imposés comme une solution permettant d'enfouir les alimentations au plus près des fonctions. Cependant, elles restent intrinsèquement limitées en rendement, et une amélioration peut-être obtenue si la capacité entre en résonance avec une inductance...

  17. 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...

  18. A comparison of the Greenland Ice-Core and IntCal timescales through the Laschamp geomagnetic excursion, utilising new 14c data from Tenaghi Philippon, Greece

    Science.gov (United States)

    Staff, Richard A.; Hardiman, Mark; Bronk Ramsey, Christopher; Koutsodendris, Andreas; Pross, Jörg

    2016-04-01

    Cosmogenic radionuclides, such as 10Be and 14C, share a common production signal, with their formation in the Earth's upper atmosphere modulated by changes to the geomagnetic field, as well as variations in the intensity of the solar wind. Here, we present 54 new 14C measurements from a terrestrial fen peat core extracted from the classical site of Tenaghi Philippon, NE Greece, contiguously spanning the time period between ~48,000 and 39,000 cal. BP. Utilising the most pronounced cosmogenic production peak of the last 100,000 years - that associated with the Laschamp geomagnetic excursion circa 41,000 years ago - we exploit this common production signal, comparing Greenland 10Be with our Tenaghi Philippon 14C record, thereby providing a means to assess the concordance between the radiocarbon (IntCal) and Greenland ice-core (GICC05) timescales themselves for this, the oldest portion of the radiocarbon technique.

  19. 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

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

    Directory of Open Access Journals (Sweden)

    G. Li

    2010-12-01

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

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

    Directory of Open Access Journals (Sweden)

    G. Li

    2011-04-01

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

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. Scarless deletion of up to seven methyl-accepting chemotaxis genes with an optimized method highlights key function of CheM in Salmonella Typhimurium.

    Science.gov (United States)

    Hoffmann, Stefanie; Schmidt, Christiane; Walter, Steffi; Bender, Jennifer K; Gerlach, Roman G

    2017-01-01

    Site-directed scarless mutagenesis is an essential tool of modern pathogenesis research. We describe an optimized two-step protocol for genome editing in Salmonella enterica serovar Typhimurium to enable multiple sequential mutagenesis steps in a single strain. The system is based on the λ Red recombinase-catalyzed integration of a selectable antibiotics resistance marker followed by replacement of this cassette. Markerless mutants are selected by expressing the meganuclease I-SceI which induces double-strand breaks in bacteria still harboring the resistance locus. Our new dual-functional plasmid pWRG730 allows for heat-inducible expression of the λ Red recombinase and tet-inducible production of I-SceI. Methyl-accepting chemotaxis proteins (MCP) are transmembrane chemoreceptors for a vast set of environmental signals including amino acids, sugars, ions and oxygen. Based on the sensory input of MCPs, chemotaxis is a key component for Salmonella virulence. To determine the contribution of individual MCPs we sequentially deleted seven MCP genes. The individual mutations were validated by PCR and genetic integrity of the final seven MCP mutant WRG279 was confirmed by whole genome sequencing. The successive MCP mutants were functionally tested in a HeLa cell infection model which revealed increased invasion rates for non-chemotactic mutants and strains lacking the MCP CheM (Tar). The phenotype of WRG279 was reversed with plasmid-based expression of CheM. The complemented WRG279 mutant showed also partially restored chemotaxis in swarming assays on semi-solid agar. Our optimized scarless deletion protocol enables efficient and precise manipulation of the Salmonella genome. As demonstrated with whole genome sequencing, multiple subsequent mutagenesis steps can be realized without the introduction of unwanted mutations. The sequential deletion of seven MCP genes revealed a significant role of CheM for the interaction of S. Typhimurium with host cells which might give

  7. 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

  8. 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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-04-07

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

  10. 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

  11. Simulating the impacts of chronic ozone exposure on plant conductance and photosynthesis, and on the regional hydroclimate using WRF/Chem

    Science.gov (United States)

    Li, Jialun; Mahalov, Alex; Hyde, Peter

    2016-11-01

    The Noah-Multiparameterization land surface model in the Weather Research and Forecasting (WRF) with Chemistry (WRF/Chem) is modified to include the effects of chronic ozone exposure (COE) on plant conductance and photosynthesis (PCP) found from field experiments. Based on the modified WRF/Chem, the effects of COE on regional hydroclimate have been investigated over the continental United States. Our results indicate that the model with/without modification in its current configuration can reproduce the rainfall and temperature patterns of the observations and reanalysis data, although it underestimates rainfall in the central Great Plains and overestimates it in the eastern coast states. The experimental tests on the effects of COE include setting different thresholds of ambient ozone concentrations ([O3]) and using different linear regressions to quantify PCP against the COE. Compared with the WRF/Chem control run (i.e., without considering the effects of COE), the modified model at different experiment setups improves the simulated estimates of rainfall and temperatures in Texas and regions to the immediate north. The simulations in June, July and August of 2007-2012 show that surface [O3] decrease latent heat fluxes (LH) by 10-27 W m-2, increase surface air temperatures (T 2) by 0.6 °C-2.0 °C, decrease rainfall by 0.9-1.4 mm d-1, and decrease runoff by 0.1-0.17 mm d-1 in Texas and surrounding areas, all of which highly depends on the precise experiment setup, especially the [O3] threshold. The mechanism producing these results is that COE decreases the LH and increases sensible heat fluxes, which in turn increases the Bowen ratios and air temperatures. This lowering of the LH also results in the decrease of convective potential and finally decreases convective rainfall. Employing this modified WRF/Chem model in any high [O3] region can improve the understanding of the interactions of vegetation, meteorology, chemistry/emissions, and crop productivity.

  12. 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.

  13. 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.

  14. 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

  15. 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

  16. 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....

  17. 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

  18. 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

  19. 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

  20. Intégrer les Tice à une approche cognitive de la grammaire du discours How to integrate ICT into a cognitive approach of a discourse grammar?

    Directory of Open Access Journals (Sweden)

    Muriel Barbazan

    2011-09-01

    Full Text Available Si l'on a pour objectif de favoriser un apprentissage de la grammaire évaluable à l'aune des performances communicatives réelles des apprenants, il est utile d'identifier préalablement un cadre de travail qui respecte les processus cognitifs de production et de compréhension. Dans ce cadre, cet article envisage la question de la reformulation des contenus grammaticaux pour cibler l'apprentissage guidé de la langue telle qu'elle est mise en œuvre dans le "discours". Pour ce faire, on illustrera l'intérêt d'une démarche descriptive associant les deux pistes suivantes : a intégrer à la description grammaticale des prototypes de situations d'interactions verbales en relation avec les significations données aux outils grammaticaux. Parallèlement, b mettre en relation les fonctions des outils grammaticaux avec des types de plans textuels tout en insistant sur leur rôle de marqueurs de la macrostructure (repérage des unités textuelles. L'objet de cet article sera ensuite d'explorer les possibilités qu'offrent les Tice pour un apprentissage guidé ciblant l'acquisition de routines grammaticales adaptées à la production / réception du discours en situation. L'accent sera mis sur les activités de compréhension et de réorganisation unifiée des connaissances et savoir-faire grammaticaux, tout en soulignant l'intérêt des Tice pour favoriser en FLE la mise en œuvre effective et interactive de la L2. À partir d'exemples d'activités ou de possibilités d'exploitation de divers outils, cette seconde partie servira ainsi d'illustration aux axes descriptifs et aux orientations didactiques préalablement définis.In the light of results from psycholinguistics and cognitive psychology concerning learning models and verbal production processes, this article follows up two objectives. Before exploring the potential development of grammatical activities in a digital learning environment, the first part will explore how we can conceive

  1. 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

  2. ChemTrove: enabling a generic ELN to support chemistry through the use of transferable plug-ins and online data sources.

    Science.gov (United States)

    Day, Aileen E; Coles, Simon J; Bird, Colin L; Frey, Jeremy G; Whitby, Richard J; Tkachenko, Valery E; Williams, Antony J

    2015-03-23

    In designing an Electronic Lab Notebook (ELN), there is a balance to be struck between keeping it as general and multidisciplinary as possible for simplicity of use and maintenance and introducing more domain-specific functionality to increase its appeal to target research areas. Here, we describe the results of a collaboration between the Royal Society of Chemistry (RSC) and the University of Southampton, guided by the aims of the Dial-a-Molecule Grand Challenge, intended to achieve the best of both worlds and augment a discipline-agnostic ELN, LabTrove, with chemistry-specific functionality and using data provided by the ChemSpider platform. This has been done using plug-in technology to ensure maximum transferability with minimal effort of the chemistry functionality to other ELNs and equally other subject-specific functionality to LabTrove. The resulting product, ChemTrove, has undergone a usability trial by selected academics, and the resulting feedback will guide the future development of the underlying ELN technology.

  3. 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

  4. 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.

  5. 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

  6. 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

  7. "Ismos", "ícones" e intérpretes: as lógicas das "etiquetagens" na política de dois estados brasileiros (MA e RS

    Directory of Open Access Journals (Sweden)

    Igor Gastal Grill

    2012-10-01

    Full Text Available O trabalho de fabricação de "etiquetas" e "ícones" da política brasileira é examinado neste artigo. O foco recai sobre "vultos" e intérpretes da história política de dois estados brasileiros, Rio Grande do Sul (RS e Maranhão (MA, assim como sobre as versões produzidas acerca do "Getulismo", "Pasqualinismo", "Brizolismo", "Vitorinismo" e "Sarneysismo". O exercício de análise executado consistiu em perceber as ligações entre os intérpretes desses "ismos", os líderes políticos e os tecidos relacionais que dão sentido às identificações, distinções e tomadas de posição. Ou seja, foram analisados os recursos sociais sobre os quais assentam (i sua reputação política e intelectual (origem social, reconhecimento profissional, cargos políticos, títulos e pertencimento a instâncias de consagração intelectual; (ii seus alinhamentos políticos e (iii seus movimentos nos jogos faccionais nas duas configurações regionais. Mediante a análise dos seus itinerários e das modalidades de textos (biografias, livros e artigos de jornais produzidos, a reflexão explora os usos e a relevância, como instrumentos políticos e como meios de identificação: da ativação da memória política; das genealogias simbólicas; da personificação do capital simbólico; das relações de reciprocidade; do papel de mediação; das bases sociais e do domínio de uma forma de expressão que é a "escrita" ou da associação ao universo da intelectualidade.

  8. 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

  9. Identification of candidate molecules for the building blocks of life's earliest polymers

    Science.gov (United States)

    Hud, Nicholas

    2016-07-01

    Chemists have yet to find a plausible prebiotic route to RNA polymers, and most proposed mechanisms for prebiotic peptide synthesis are inefficient. We are exploring the hypothesis that RNA and peptides have both evolved from polymers with different chemical structures. We have found that molecules closely related to amino acids and the nucleobases of RNA, which were likely present on the prebiotic Earth, greatly facilitate the formation of polypeptides and RNA-like structures (Chen et al., 2014; Forsythe et al., 2015). The identification of molecules that may have served as precursors to the building blocks of extant polymers, or as prebiotic catalysts for biopolymer formation, has direct implications regarding which molecules that should be considered as possible signs of chemistries that can support the emergence of life in the universe. Furthermore, the possibility that life started with molecules that can be repeatedly cycled between their monomeric and polymeric states, as is still the case with extant biopolymers, suggests environmental characteristics that would have facilitated the formation and early evolution of functional biopolymers (Walker et al., 2012). M. C. Chen, et al., J. Am. Chem. Soc., 2014, 136, 5640-5646 J. G. Forsythe, et al., Angew. Chem., Int. Ed. Engl., 2015, 54, 9871-9875. M.A. Walker, et al., PLoS ONE, 2012, 7, e34166.

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

    Science.gov (United States)

    Goetz, R. E.; Isaev, T. A.; Nikoobakht, B.; Berger, R.; Koch, C. P.

    2017-01-01

    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, 4755 (2012) and 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 ionization 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 under exchange of handedness and light helicity. When applied to fenchone and camphor, semi-quantitative agreement with the experimental data is found, for which a sufficient d wave character of the electronically excited intermediate state is crucial.

  11. 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.

  12. Electron Traps at the Ice Surface

    Science.gov (United States)

    Bockstedte, Michel; Auburger, Philipp; Michl, Anja

    Water, water clusters and ice possess the fascinating ability to solvate electrons. On the surface of water cluster1 and thin crystalline ice structures on a metal substrate2 long-living solvated electron states were observed that evolve from pre-existing surface traps. The identification of such traps provides important insight into the electronic structure of the water or ice surface, and the dissociative interaction of electrons with adsorbates. Models2,3 based on the bilayer terminated Ih-(0001) surface related such traps to orientational defects or vacancies. So far, the understanding of the electronic structure of the ice surface with the electron traps is incomplete. Here we address this issue including also water ad-structures4 within hybrid density functional theory and many-body perturbation theory (G0W0). We identify a hierachy of traps with increasing vertical electron affinity, ranging from hexagon adrows to clusters of orientational defects and vacancies with dangling OH-groups. Siefermann and Abel, Angew. Chem. Int. Ed. 50, 5264 (2011). Bovensiepen et al., J. Chem. Phys. C 113, 979 (2013). Hermann et al., J. Phys.: cond. matter 20, 225003 (2008). Mehlhorn and Morgenstern, Phys. Rev. Lett. 99, 246101 (2007)

  13. 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.

  14. - Wave Spectrum of Carbonyl Diazide in Pursuit of Diazirinone

    Science.gov (United States)

    Amberger, Brent K.; Esselman, Brian J.; Woods, R. Claude; McMahon, Robert J.

    2013-06-01

    Pyrolysis of carbonyl diazide (CO(N_3)_2) has been shown to give diazirinone (CON_2). While diazirione decomposes over the course of a few hours under terrestrial conditions, there is the possibility for it to exist in space. In the pursuit of obtaining a rotational spectrum for diazirinone, we have started with the rotational spectroscopy of its immediate precursor, carbonyl diazide. Carbonyl diazide is highly explosive, and requires careful synthesis. Spectra in the range of 260-360 GHz were collected at room temperature and at -60°C. Ab initio calculations at the CCSD/cc-pVDZ level predict that the conformation where both azide groups are syn to the carbonyl is preferred. A second conformation, where one azide is syn and one is anti, is calculated to lie about 2 kcal/ mol higher in energy. Pure rotational transitions for the ground state and multiple low-lying excited vibrational states of the syn- syn conformation are readily observed and assigned. X. Zeng, H. Beckers, H. Willner and J. F. Stanton, Angew. Chem. Int. Ed. 50 (2011), 1720-1723 A. M. Nolan, B. K. Amberger, B. J. Esselman, V. S. Thimmakondu, J. F. Stanton, R. C. Woods, and R. J. McMahon, Inorg. Chem. 51 (2012), 9846-9851

  15. The Use of Differential EXAFS Analysis for the determination of Small Structural Differences between two closely-related Ruthenium Complexes

    Science.gov (United States)

    Gianolio, D.; Borfecchia, E.; Garino, C.; Ruiu, T.; Lamberti, C.; Salassa, L.

    2013-04-01

    X-ray Absorption Spectroscopy (XAS) is a sensitive and powerful technique in revealing the structure of a material, providing as well high accuracy on interatomic distances. Nevertheless, when dealing with systems that differ only by small structural features, a standard data analysis might be unable of discriminating between such differences. A differential approach was proposed by Bressler, Chergui, and co-workers [2003, Phys. Rev. Lett. 90, 047403][2006, J. Phys. Chem B, 110, 14035][2009 Angew. Chem., Int. Ed. 48 2711] to solve this problem and differentiate between excited and unexcited state structures during pump-and-probe transient XAS experiments. In this contribution, we apply the differential data analysis procedure to the study of two closely-related molecular complexes, namely cis-[Ru(bpy)2(py)2]2+ and cis-[Ru(bpy)2(py)(H2O)]2+, characterized under static conditions. It is herein demonstrated that the method, based on a direct fit of differential curves, is able to reveal the small differences present between the two structures which, conversely, could not be resolved by standard EXAFS fitting of full spectra.

  16. On the Electronic Spectroscopy of Closed Shell Cations Derived from Resonance Stabilized Radicals: Insights from Theory and Franck-Condon Analysis

    Science.gov (United States)

    Troy, Tyler P.; Kable, Scott H.; Schmidt, Timothy W.; Reid, Scott A.

    2012-06-01

    Recent attention has been directed on closed shell aromatic cations as potential carriers of the diffuse interstellar bands. The spectra of mass-selected, matrix-isolated benzylium and tropylium cations were recently reported [Nagy, A., Fulara, J., Garkusha, I. and Maier, J. P. (2011), Angew. Chem. Int. Ed., 50: 3022-3025]. The benzylium spectrum shows an extended progression in a low frequency (510 cm-1) ring distortion mode. Modeling of the benzylium spectrum using (TD)DFT and MCSCF-PT2 methods in concert with multidimensional Franck-Condon (FC) analysis is found to yield excellent agreement with the experimental spectrum. We extended this analysis to larger (2 and 3 ring) PAH cations derived from resonance stabilized radicals, which are predicted to show strong S0 → Sn transitions in the visible region. The FC progression is significantly quenched in the larger species, and our results for 1-napthylmethylium are in excellent agreement with very recent experiments [Nagy, A., Fulara, J., and Maier, J. P. (2011), J. Am. Chem. Soc., 133, 19796]. Since carriers of the DIBs should exhibit spectra dominated by a single vibronic transition, our results demonstrate that closed-shell cations may present spectra with the required properties. Furthermore, the calculated ionization energies of a range of CSCs were found to be in the 13-14 eV range, consistent with variations in behaviour of the DIB carriers with respect to various astrophysical environments.

  17. 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.

  18. Galectin-9 ameliorates Con A-induced hepatitis by inducing CD4(+CD25(low/int effector T-Cell apoptosis and increasing regulatory T cell number.

    Directory of Open Access Journals (Sweden)

    Kun Lv

    Full Text Available 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(+CD25(low/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.

  19. 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.

  20. 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.

  1. 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

  2. Corpos em Expansão: a arte do encontro no método BailarinoPesquisador-Intérprete (BPI

    Directory of Open Access Journals (Sweden)

    Graziela Estela Fonseca Rodrigues

    2016-09-01

    Full Text Available O artigo esclarece aspectos da pesquisa no método Bailarino-Pesquisador-Intérprete (BPI em resposta ao texto de Höfling, publicado neste mesmo periódico, no v. 6, n. 2 (2016. São explicitados procedimentos e enfoques do método concernentes às pesquisas de campo, à criação artística e às apresentações dos espetáculos. No decorrer do texto são dados exemplos práticos, de investigações realizadas ao longo de 36 anos de pesquisas, bem como são abordadas teorias da psicologia, que auxiliam em um entendimento mais profundo dos conteúdos que se articulam no corpo e, consequentemente, fornecem subsídios para dar uma condução aos processos emocionais inerentes à criação artística.

  3. Les ports et la façade maritime du Maghreb, entre intégration régionale et mondiale

    Directory of Open Access Journals (Sweden)

    Fatima Zohra Mohamed-Chérif

    2011-04-01

    Full Text Available Le Maghreb central (Maroc, Algérie, Tunisie possède une façade maritime de 3 000 km en bordure de la mer Méditerranée et de l’océan Atlantique. Sa position de carrefour entre deux mers et deux continents en fait un acteur stratégique de l’interface Nord/Sud que constitue la mer Méditerranée. Les auteurs passent ici en revue les éléments de convergence et de divergence dans l’organisation spatiale de cette façade et analysent le rôle des ports et du transport maritime dans la mise en relation régionale et mondiale des espaces du Maghreb. Malgré le rôle-clé des ports dans l’économie régionale, la croissance du trafic et l’élargissement géographique des avant-pays maritimes, l’intégration territoriale de cette région reste limitée.

  4. Comment on Neiser et al. Assessment of Dextran Antigenicity of Intravenous Iron Preparations with Enzyme-Linked Immunosorbent Assay (ELISA. Int. J. Mol. Sci. 2016, 17, 1185.

    Directory of Open Access Journals (Sweden)

    Claes C. Strom

    2017-01-01

    Full Text Available All IV iron complexes carry a risk of potentially fatal allergic type hypersensitivity reactions. The mechanism(s behind these reactions is unknown but the limited data available suggests that classic IgE mediated allergy is exceedingly rare, if ever occurring. Iron–carbohydrate molecules are complex nano-particles and trying to reduce the risk of serious hypersensitivity to antibody binding of an artificial antibody seems meaningless. A recently published analysis of safety data from randomized clinical trials confirms the method reported by Neiser to be useless to predict reaction risk. In conclusion, the study by Neiser et al. is biased, contains no new information, and has no clinical relevance. We are concerned that the association of the authors with a commercial entity has caused a conflict of interest that biases not only the results, but the entire experimental setup against competitors. (Comment on Neiser et al. Int. J. Mol. Sci. 2016, 17, 1185, doi:10.3390/ijms17071185.

  5. The AtChem On-line model and Electronic Laboratory Notebook (ELN): A free community modelling tool with provenance capture

    Science.gov (United States)

    Young, J. C.; Boronska, K.; Martin, C. J.; Rickard, A. R.; Vázquez Moreno, M.; Pilling, M. J.; Haji, M. H.; Dew, P. M.; Lau, L. M.; Jimack, P. K.

    2010-12-01

    AtChem On-line1 is a simple to use zero-dimensional box modelling toolkit, developed for use by laboratory, field and chamber scientists. Any set of chemical reactions can be simulated, in particular the whole Master Chemical Mechanism (MCM2) or any subset of it. Parameters and initial data can be provided through a self-explanatory web form and the resulting model is compiled and run on a dedicated server. The core part of the toolkit, providing a robust solver for thousands of chemical reactions, is written in Fortran and uses SUNDIALS3 CVODE libraries. Chemical systems can be constrained at multiple, user-determined timescales; this enabled studies of radical chemistry at one minute timescales. AtChem On-line is free to use and requires no installation - a web browser, text editor and any compressing software is all the user needs. CPU and storage are provided by the server (input and output data are saved indefinitely). An off-line version is also being developed, which will provide batch processing, an advanced graphical user interface and post-processing tools, for example, Rate of Production Analysis (ROPA) and chainlength analysis. The source code is freely available for advanced users wishing to adapt and run the program locally. Data management, dissemination and archiving are essential in all areas of science. In order to do this in an efficient and transparent way, there is a critical need to capture high quality metadata/provenance for modelling activities. An Electronic Laboratory Notebook (ELN) has been developed in parallel with AtChem Online as part of the EC EUROCHAMP24 project. In order to use controlled chamber experiments to evaluate the MCM, we need to be able to archive, track and search information on all associated chamber model runs, so that they can be used in subsequent mechanism development. Therefore it would be extremely useful if experiment and model metadata/provenance could be easily and automatically stored electronically

  6. 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

  7. Redox properties of a mononuclear copper(II)-superoxide complex.

    Science.gov (United States)

    Tano, Tetsuro; Okubo, Yuri; Kunishita, Atsushi; Kubo, Minoru; Sugimoto, Hideki; Fujieda, Nobutaka; Ogura, Takashi; Itoh, Shinobu

    2013-09-16

    Redox properties of a mononuclear copper(II) superoxide complex, (L)Cu(II)-OO(•), supported by a tridentate ligand (L = 1-(2-phenethyl)-5-[2-(2-pyridyl)ethyl]-1,5-diazacyclooctane) have been examined as a model compound of the putative reactive intermediate of peptidylglycine α-hydroxylating monooxygenase (PHM) and dopamine β-monooxygenase (DβM) (Kunishita et al. J. Am. Chem. Soc. 2009, 131, 2788-2789; Inorg. Chem. 2012, 51, 9465-9480). On the basis of the reactivity toward a series of one-electron reductants, the reduction potential of (L)Cu(II)-OO(•) was estimated to be 0.19 ± 0.07 V vs SCE in acetone at 298 K (cf. Tahsini et al. Chem.-Eur. J. 2012, 18, 1084-1093). In the reaction of TEMPO-H (2,2,6,6-tetramethylpiperidine-N-hydroxide), a simple HAT (hydrogen atom transfer) reaction took place to give the corresponding hydroperoxide complex LCu(II)-OOH, whereas the reaction with phenol derivatives ((X)ArOH) gave the corresponding phenolate adducts, LCu(II)-O(X)Ar, presumably via an acid-base reaction between the superoxide ligand and the phenols. The reaction of (L)Cu(II)-OO(•) with a series of triphenylphosphine derivatives gave the corresponding triphenylphosphine oxides via an electrophilic ionic substitution mechanism with a Hammett ρ value as -4.3, whereas the reaction with thioanisole (sulfide) only gave a copper(I) complex. These reactivities of (L)Cu(II)-OO(•) are different from those of a similar end-on superoxide copper(II) complex supported by a tetradentate TMG3tren ligand (1,1,1-Tris{2-[N(2)-(1,1,3,3-tetramethylguanidino)]ethyl}amine (Maiti et al. Angew. Chem., Int. Ed. 2008, 47, 82-85).

  8. 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.

  9. 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.

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

    OpenAIRE

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

    2012-01-01

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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. Developing and validating predictive decision tree models from mining chemical structural fingerprints and high–throughput screening data in PubChem

    Directory of Open Access Journals (Sweden)

    Bryant Stephen H

    2008-09-01

    Full Text Available Abstract Background Recent advances in high-throughput screening (HTS techniques and readily available compound libraries generated using combinatorial chemistry or derived from natural products enable the testing of millions of compounds in a matter of days. Due to the amount of information produced by HTS assays, it is a very challenging task to mine the HTS data for potential interest in drug development research. Computational approaches for the analysis of HTS results face great challenges due to the large quantity of information and significant amounts of erroneous data produced. Results In this study, Decision Trees (DT based models were developed to discriminate compound bioactivities by using their chemical structure fingerprints provided in the PubChem system http://pubchem.ncbi.nlm.nih.gov. The DT models were examined for filtering biological activity data contained in four assays deposited in the PubChem Bioassay Database including assays tested for 5HT1a agonists, antagonists, and HIV-1 RT-RNase H inhibitors. The 10-fold Cross Validation (CV sensitivity, specificity and Matthews Correlation Coefficient (MCC for the models are 57.2~80.5%, 97.3~99.0%, 0.4~0.5 respectively. A further evaluation was also performed for DT models built for two independent bioassays, where inhibitors for the same HIV RNase target were screened using different compound libraries, this experiment yields enrichment factor of 4.4 and 9.7. Conclusion Our results suggest that the designed DT models can be used as a virtual screening technique as well as a complement to traditional approaches for hits selection.

  16. Up-regulation of the chemo-attractive receptor ChemR23 and occurrence of apoptosis in human chondrocytes isolated from fractured calcaneal osteochondral fragments.

    Science.gov (United States)

    Sena, Paola; Manfredini, Giuseppe; Benincasa, Marta; Mariani, Francesco; Smargiassi, Alberto; Catani, Fabio; Palumbo, Carla

    2014-06-01

    To study the expression level of a panel of pro/anti-apoptotic factors and inflammation-related receptors in chondral fragments from patients undergoing surgical treatment for intra-articular calcaneal fractures, cartilage fragments were retrieved from calcaneal fractures of 20 patients subjected to surgical treatment. Primary cultures were performed using chondral fragments from fractured and control patients. Chondrocyte cultures from each patient of the fractured and control groups were subjected to immunofluorescence staining and quantitatively analyzed under confocal microscopy. Proteins extracted from the cultured chondrocytes taken from the fractured and control groups were processed for Western blot experiments and densitometric analysis. The percentage of apoptotic cells was determined using the cleaved PARP-1 antibody. The proportion of labelled cells was 35% for fractured specimens, compared with 7% for control samples. Quantification of caspase-3 active and Bcl-2 proteins in chondrocyte cultures showed a significant increase of the apoptotic process in fractured specimens compared with control ones. Fractured chondrocytes were positively stained for ChemR23 with statistically significant differences with respect to control samples. Densitometric evaluation of the immunoreactive bands confirmed these observations. Human articular chondrocytes obtained from patients with intra-articular calcaneal fractures express higher levels of pivotal pro-apoptotic factors, and of the chemo-attractive receptor ChemR23, compared with control cultures. On the basis of these observations, the authors hypothesize that consistent prolonged chondrocyte death, associated with the persistence of high levels of pro-inflammatory factors, could enhance the deterioration of cartilage tissue with consequent development of post-traumatic arthritis following intra-articular bone fracture.

  17. Intérêt nutritionnel des huiles de tournesols : tournesol linoléique et tournesol à haute teneur en oléique

    Directory of Open Access Journals (Sweden)

    Delplanque Bernadette

    2000-11-01

    Full Text Available Depuis les années 60 le tournesol traditionnel représentait le chef de file des « huiles poly-insaturées ». Depuis l’apparition des premières variétés riches en acide oléique (18:1, les sélections naturelles ou traditionnelles de variétés nouvelles de tournesol oléique ont trouvé leur place et leur justification sur le plan nutritionnel, par la qualité diversifiée de leurs acides gras, mais aussi par la préservation des qualités de l’insaponifiable (riche en vitamine E et en phytostérols. Une complémentarité entre les tournesols linoléique et oléique pourrait être tout à fait intéressante par l’utilisation d’huiles combinées, en vue d’un équilibre diététique mono/poly-insaturé dont l’effet serait d’assurer l’expression optimale des paramètres de protection vis-à-vis de l’athérothrombose à l’origine des maladies cardiovasculaires. Le développement du « tournesol-mid-oléique » (mid-range-oleic pourrait également apporter une source d’oléique et de linoléique naturellement plus équilibrée. Cependant, il restera à satisfaire les besoins en alpha-linolénique (importance de la balance n-6/n-3 qui pourraient être apportés par le colza.

  18. Intégration des CLOM dans une université à distance – Retour d’expérimentation à la TÉLUQ

    Directory of Open Access Journals (Sweden)

    Gilbert Paquette

    2016-01-01

    Full Text Available Dans une université à distance comme la Télé-université (TÉLUQ, pratiquant la formation à distance depuis plus de 40 ans et offrant la formation en ligne depuis une vingtaine d’années, l’intégration de cours en ligne ouverts et massifs (CLOM; MOOC en anglais se posait dans un contexte très différent de celui d’une université offrant principalement des cours en présence. Pour clarifier les enjeux, un projet pilote a été réalisé à la TÉLUQ à la fin de 2014 dans lequel deux cours ont été produits et diffusés à l’international en mode CLOM. Les objectifs de ce projet consistaient à évaluer les possibilités offertes par les approches pédagogiques réalisées dans les CLOM par rapport à celles en usage en formation à distances (FAD à la TÉLUQ; à établir un processus d’adaptation des cours en ligne pour une diffusion massive; à élaborer une stratégie de communication et de recrutement international pour ces cours et finalement à définir un modèle de diffusion cible pour les CLOM en prenant en compte les caractéristiques d’une université à distance comme la TÉ- LUQ. Cet article présente un retour d’expérience de ce projet pilote, ainsi qu’une synthèse du modèle de diffusion en mode CLOM qui en a résulté.

  19. 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

  20. Repair of DNA Lesions by a Reductive Electron Tansfer

    Science.gov (United States)

    Carell, Thomas

    2003-03-01

    . The result indicates that the negative charge transfer may proceed by hopping. [1] J. P. Pouget, T. Douki, M. J. Richard, J. Cadet, Chem. Res. Toxicol. 2000, 13, 541. [2] E. C. Friedberg, DNA repair and mutagenesis, ASM Press, Washington, D.C., 1995. [3] R. E. Holmlin, P. J. Dandlicker, J. K. Barton, Angew. Chem. Int. Ed. 1997, 36, 2715. [4] B. Giese, Acc. Chem. Res. 2000, 33, 631. [5] F. D. Lewis, R. L. Letsinger, M. R. Wasielewski, Acc. Chem. Res. 2001, 34, 159. [6] G. B. Schuster, Acc. Chem. Res. 2000, 33, 253. [7] A. Schwögler, L. T. Burgdorf, T. Carell, Angew. Chem. Int. Ed. 2000, 39, 3918. [8] A. Schwögler, T. Carell, Org. Lett. 2000, 2, 1415. [9] M. K. Cichon, C. H. Haas, F. Grolle, A. Mees, T. Carell.J. Am. Chem. Soc. 2002, 124, 13984-13985.

  1. 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...

  2. Processus d’intégration de villages périphériques dans le système d’approvisionnement de Bamako

    Directory of Open Access Journals (Sweden)

    Gwenaëlle Raton

    2010-02-01

    Full Text Available En périphérie de Bamako, la multiplication du nombre d’aires commerciales destinées à approvisionner la ville permet d’interroger le processus d’intégration de nouvelles unités agricoles et de villages aux circuits d’approvisionnement urbain. Le constat de l’inégale répartition de ces marchés et de leur rôle de place centrale pousse à réfléchir sur trois aspects. D’une part, sur les politiques qui ont influencé la diffusion et la normalisation d’un mode de commercialisation, celui des marchés hebdomadaires, localement appelés « foires ». D’autre part, sur l’appropriation de ce mode de commerce par les communautés paysannes et les processus de densification et d’extension du réseau ainsi constitué. Enfin, de la durabilité de ce système commercial dont les formes ont tendance à varier en fonction de la proximité à la ville.The increase in the number of market places on the outskirts of Bamako which supply the city with food allows one to study how villages and new agricultural units are integrated to the urban supply chains. The unequal distribution of market places on the Bamako periphery and the central role they play for local inhabitants leads one to ponder three questions. The first question concerns the policies which influenced the diffusion and normalization of a selling model characterized by weekly markets, locally known as “fairs”. The second question bears on the appropriation of this selling model by peasant communities and on the densification and extension of the resulting network. The third question raises the issue of the sustainability of this selling model, which tends to vary depending on proximity to the city.

  3. ChemRock: a lithogeochemical data analysis and interpretation system as a tool to the petrological study of igneous rocks and their tectonic setting; ChemRock: um sistema de analise e interpretacao de dados litogeoquimicos como ferramenta para o estudo petrologico de rochas igneas e seu contexto tectonico

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Daisy Barbosa [PETROBRAS S.A., Rio de de Janeiro, RJ (Brazil). Centro de Pesquisas (CENPES). Gerencia de Sedimentologia e Petrologia], E-mail: daisy@petrobras.com.br; Biondi, Mauro; Leta, Fabiana Rodrigues; Lima, Leonardo Pereira de; Valente, Sergio de Castro; Corval, Arthur

    2005-11-15

    Petrology of igneous rocks is strongly based on calculations of whole-rock geochemical data, which applied to a large number of samples can be very time-consuming. This paper presents ChemRock, a computer-based system used to analyze, interpret and visualize lithogeochemical data in a petrologic and geodynamic approach. It operates in a Windows platform and offers a simple and user-friendly interface. Within the same environment it is able to gather rock classification graphs used to discriminate series of tectonic paleo environments, and modules used to interpret normative (CIPW and mesonorm) and isotopic data. Besides, normalization and partition coefficients tables proposed by different authors, quantification modules of partial melting processes, crystal fractionation and binary mixture have been provided. It is capable of generating hundreds of graphs and pre-formatted tables that can be inserted in digital reports, and it is also provided with a module to generate its own reports. ChemRock is a tool to speed up petrogenetic analysis by offering methods and functionalities used in current literature. (author)

  4. 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

  5. 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

  6. Accounting for model error in air quality forecasts: an application of 4DEnVar to the assimilation of atmospheric composition using QG-Chem 1.0

    Science.gov (United States)

    Emili, Emanuele; Gürol, Selime; Cariolle, Daniel

    2016-11-01

    Model errors play a significant role in air quality forecasts. Accounting for them in the data assimilation (DA) procedures is decisive to obtain improved forecasts. We address this issue using a reduced-order coupled chemistry-meteorology model based on quasi-geostrophic dynamics and a detailed tropospheric chemistry mechanism, which we name QG-Chem. This model has been coupled to the software library for the data assimilation Object Oriented Prediction System (OOPS) and used to assess the potential of the 4DEnVar algorithm for air quality analyses and forecasts. The assets of 4DEnVar include the possibility to deal with multivariate aspects of atmospheric chemistry and to account for model errors of a generic type. A simple diagnostic procedure for detecting model errors is proposed, based on the 4DEnVar analysis and one additional model forecast. A large number of idealized data assimilation experiments are shown for several chemical species of relevance for air quality forecasts (O3, NOx, CO and CO2) with very different atmospheric lifetimes and chemical couplings. Experiments are done both under a perfect model hypothesis and including model error through perturbation of surface chemical emissions. Some key elements of the 4DEnVar algorithm such as the ensemble size and localization are also discussed. A comparison with results of 3D-Var, widely used in operational centers, shows that, for some species, analysis and next-day forecast errors can be halved when model error is taken into account. This result was obtained using a small ensemble size, which remains affordable for most operational centers. We conclude that 4DEnVar has a promising potential for operational air quality models. We finally highlight areas that deserve further research for applying 4DEnVar to large-scale chemistry models, i.e., localization techniques, propagation of analysis covariance between DA cycles and treatment for chemical nonlinearities. QG-Chem can provide a useful tool in this

  7. Potential sources of nitrous acid (HONO) and their impacts on ozone: A WRF-Chem study in a polluted subtropical region

    Science.gov (United States)

    Zhang, Li; Wang, Tao; Zhang, Qiang; Zheng, Junyu; Xu, Zheng; Lv, Mengyao

    2016-04-01

    Current chemical transport models commonly undersimulate the atmospheric concentration of nitrous acid (HONO), which plays an important role in atmospheric chemistry, due to the lack or inappropriate representations of some sources in the models. In the present study, we parameterized up-to-date HONO sources into a state-of-the-art three-dimensional chemical transport model (Weather Research and Forecasting model coupled with Chemistry: WRF-Chem). These sources included (1) heterogeneous reactions on ground surfaces with the photoenhanced effect on HONO production, (2) photoenhanced reactions on aerosol surfaces, (3) direct vehicle and vessel emissions, (4) potential conversion of NO2 at the ocean surface, and (5) emissions from soil bacteria. The revised WRF-Chem was applied to explore the sources of the high HONO concentrations (0.45-2.71 ppb) observed at a suburban site located within complex land types (with artificial land covers, ocean, and forests) in Hong Kong. With the addition of these sources, the revised model substantially reproduced the observed HONO levels. The heterogeneous conversions of NO2 on ground surfaces dominated HONO sources contributing about 42% to the observed HONO mixing ratios, with emissions from soil bacterial contributing around 29%, followed by the oceanic source (~9%), photochemical formation via NO and OH (~6%), conversion on aerosol surfaces (~3%), and traffic emissions (~2%). The results suggest that HONO sources in suburban areas could be more complex and diverse than those in urban or rural areas and that the bacterial and/or ocean processes need to be considered in HONO production in forested and/or coastal areas. Sensitivity tests showed that the simulated HONO was sensitive to the uptake coefficient of NO2 on the surfaces. Incorporation of the aforementioned HONO sources significantly improved the simulations of ozone, resulting in increases of ground-level ozone concentrations by 6-12% over urban areas in Hong Kong and

  8. 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

  9. Etude des connaissances, attitudes et pratiques en matière de réintégration sociale des femmes victimes de fistule obstétricale: région de l'Extrême-nord, Cameroun

    Science.gov (United States)

    Martin, Sanou Sobze; Adogaye, Sali Ben Béchir; Rodrigue, Mabvouna Biguioh; Maurice, Douryang; Vivaldi, Teikeu Tessa Vladimir; Amede, Saah Fopa Michael; Marie, Ovaga Eyenga Landry; Meriam, Ausseil Sandra; Colizzi, Vittorio; Gianluca, Russo

    2015-01-01

    Introduction La fistule obstétricale est un orifice entre le vagin et la vessie ou le rectum, voire les deux. Ses impacts sont des conséquences anatomo-fonctionnelles et sociales. On estime à plus de 19 000 le nombre de femmes qui souffrent de fistule obstétricale au Cameroun. Méthodes Il s'agissait d'une étude transversale descriptive conduite dans trois districts de santé de la région de l'Extrême-nord. Vingt-huit femmes victimes de fistules obstétricales, quarante-deux membres de leur entourage et vingt-quatre agents de santé ont été interviewés entre Novembre et Décembre 2013. Trois types de questionnaires ont été utilisés. Les données ont été analysées dans Epi Info version 7.1.4.0. Les moyennes et les fréquences ont été calculées avec un intervalle de confiance à 95%. Résultats 46,4% des femmes victimes de fistule obstétricales interviewées avaient subi une intervention chirurgicale réparatrice parmi lesquelles, 61,5% bénéficiaient de la réintégration. Le fonds de commerce (62,5%) était l'aide la plus reçue. Vingt-deux membres de l'entourage savaient pourquoi on fait la réintégration. Selon eux, les considérations socioculturelles (68,2%), sont la principale barrière de la réintégration. D'après les agents de santé, le suivi psychosocial (58,3%) est la principale activité de la réintégration dans les centres de prise en charge de la fistule. Conclusion La prise en charge des fistules obstétricales au Cameroun souffre de manque de réintégration sociale. Ceci expliquerait en partie la persistance de cette pathologie. Un accent devrait être mis sur l'appui matériel, financier et sur le suivi psychosocial des femmes victimes de fistule obstétricale. PMID:26113915

  10. 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.

  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. 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.

  13. 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.

  14. Le tourisme pyrénéen face au développement durable : une intégration partielle et hésitante

    Directory of Open Access Journals (Sweden)

    Sylvie Clarimont

    2009-12-01

    Full Text Available L’étude transfrontalière comparée des formes et des résultats de la mise en œuvre du tourisme durable par l’intercommunalité dans les Pyrénées occidentales montre les difficultés du modèle à s’imposer ; pire, il est souvent l’alibi justifiant une multitude de politiques touristiques éclatées, qui, par défaut de prospective et de cohérence territoriale, rendent difficile son application. Une recherche a été menée sur ce thème de 2004 à 2006 à l’Université de Pau et des Pays de l’Adour en collaboration avec l’Université de Saragosse. Elle est parvenue à trois conclusions dont on présente ici l’essentiel : 1. l’intégration du tourisme dans le champ du développement durable a été tardive et hésitante, d’où un retard important dans son application ; 2. en France plus qu’en Espagne, le « millefeuille » des intercommunalités et l’absence de transfert du tourisme en bloc de compétences ont produit un éclatement de l’ancrage territorial de l’aménagement et de sa gestion, occultant la prise en compte du long terme dans les projets ; 3. la prégnance toujours sensible des grandes opérations d’immobilier de loisirs bouleverse les équilibres résidentiels et fonciers traditionnels et témoigne d’un effort de planification insuffisant.The cross-border comparative study of the forms and outcomes of the introduction of sustainable tourism by inter-communal efforts in the western Pyrenees has revealed the difficulties of imposing the model, and, worse, this model is often the alibi justifying a mass of incoherent tourist policy, which, being defective in forward planning and territorial coherence, makes it difficult to apply. Research on this theme was carried out from 2004-2006 at the Université de Pau et des Pays de l'Adour in collaboration with the University of Saragosse. The three conclusions it reached are presented in summarized form as follows: 1 - incorporation of tourism in

  15. Introduction to ChemView

    Science.gov (United States)

    EPA's Existing Chemicals program addresses pollution prevention, risk assessment, and risk management for chemicals in commercial use under the authority of the Toxic Substances Control Act (TSCA) and the Pollution Prevention Act (PPA)

  16. Electrospray ionization of volatiles in breath

    Science.gov (United States)

    Martínez-Lozano, P.; de La Mora, J. Fernández

    2007-08-01

    Recent work by Zenobi and colleagues [H. Chen, A. Wortmann, W. Zhang, R. Zenobi, Angew. Chem. Int. Ed. 46 (2007) 580] reports that human breath charged by contact with an electrospray (ES) cloud yields many mass peaks of species such as urea, glucose, and other ions, some with molecular weights above 1000 Da. All these species are presumed to be involatile, and to originate from breath aerosols by so-called extractive electrospray ionization EESI [H. Chen, A. Venter, R.G. Cooks, Chem. Commun. (2006) 2042]. However, prior work by Fenn and colleagues [C.M. Whitehouse, F. Levin, C.K. Meng, J.B. Fenn, Proceedings of the 34th ASMS Conference on Mass Spectrometry and Allied Topics, Denver, 1986 p. 507; S. Fuerstenau, P. Kiselev, J.B. Fenn, Proceedings of the 47th ASMS Conference on Mass Spectrometry, 1999, Dallas, TX, 1999] and by Hill and colleagues [C. Wu, W.F. Siems, H.H. Hill Jr., Anal. Chem. 72 (2000) 396] have reported the ability of electrospray drops to ionize a variety of low vapor pressure substances directly from the gas phase, without an apparent need for the vapor to be brought into the charging ES in aerosol form. The Ph.D. Thesis of Martínez-Lozano [P. Martínez-Lozano Sinués, Ph.D. Thesis, Department of Thermal and Fluid Engineering, University Carlos III of Madrid; April 5, 2006 (in Spanish); http://hdl.handle.net/10016/655] had also previously argued that the numerous human breath species observed via a similar ES ionization approach were in fact ionized directly from the vapor. Here, we observe that passage of the breath stream through a submicron filter does not eliminate the majority of the breath vapors seen in the absence of the filter. We conclude that direct vapor charging is the leading mechanism in breath ionization by electrospray drops, though aerosol ionization may also play a role.

  17. Hyperbolic metamaterial nanostructures to tune charge-transfer dynamics (Conference Presentation)

    Science.gov (United States)

    Lee, Kwang Jin; Xiao, Yiming; Woo, Jae Heun; Kim, Eun Sun; Kreher, David; Attias, André-Jean; Mathevet, Fabrice; Ribierre, Jean-Charles; Wu, Jeong Weon; André, Pascal

    2016-09-01

    Charge transfer (CT) is an essential phenomenon relevant to numerous fields including biology, physics and chemistry.1-5 Here, we demonstrate that multi-layered hyperbolic metamaterial (HMM) substrates alter organic semiconductor CT dynamics.6 With triphenylene:perylene diimide dyad supramolecular self-assemblies prepared on HMM substrates, we show that both charge separation (CS) and charge recombination (CR) characteristic times are increased by factors of 2.5 and 1.6, respectively, resulting in longer-lived CT states. We successfully rationalize the experimental data by extending Marcus theory framework with dipole image interactions tuning the driving force. The number of metal-dielectric pairs alters the HMM interfacial effective dielectric constant and becomes a solid analogue to solvent polarizability. Based on the experimental results and extended Marcus theory framework, we find that CS and CR processes are located in normal and inverted regions on Marcus parabola diagram, respectively. The model and further PH3T:PCBM data show that the phenomenon is general and that molecular and substrate engineering offer a wide range of kinetic tailoring opportunities. This work opens the path toward novel artificial substrates designed to control CT dynamics with potential applications in fields including optoelectronics, organic solar cells and chemistry. 1. Marcus, Rev. Mod. Phys., 1993, 65, 599. 2. Marcus, Phys. Chem. Chem. Phys., 2012, 14, 13729. 3. Lambert, et al., Nat. Phys., 2012, 9, 10. 4. C. Clavero, Nat. Photon., 2014, 8, 95. 5. A. Canaguier-Durand, et al., Angew. Chem. Int. Ed., 2013, 52, 10533. 6. K. J. Lee, et al., Submitted, 2015, arxiv.org/abs/1510.08574.

  18. Non-Adiabatic Dynamics of ICN-(Ar)n and BrCN-(Ar)n

    Science.gov (United States)

    Opoku-Agyeman, Bernice; McCoy, Anne B.

    2016-06-01

    We investigate the dynamics of the photodissociation of ICN-(Ar)n and BrCN-(Ar)n following electronic excitation to states that dissociate into X- + CN and X* + CN- (X = I or Br) using classical dynamics approaches. Observations made from previous experiments and calculations of these anions demonstrated that non-adiabatic effects are important in the photodissociation process and are reflected in the branching ratios of the photoproducts. The addition of an argon atom is expected to shift the relative energies of these excited states, thereby altering the product branching. Interestingly, experimental studies show that electronically exciting ICN- solvated with even a single argon atom leads to a small fraction of the products recombine to form ICN-.a In this study, the dynamics are carried out using classical mechanics, treating the non-adiabatic effect with a surface hopping algorithm. We assess the accuracy of this approach by first calculating the branching ratios for the bare anions and comparing the results to those from quantum dynamics calculations.a,b Once the results from both the quantum and classical dynamics are shown to be consistent, the classical dynamics simulations are extended to the argon solvated anions. S. Case, E. M. Miller, J. P. Martin, Y. J. Lu, L. Sheps, A. B. McCoy, and W. C. Lineberger, Angew. Chem., Int. Ed. 51, 2651 (2012). B. Opoku-Agyeman, A. S. Case, J. H. Lehman, W. Carl Lineberger and A. B. McCoy, J. Chem Phys. 141, 084305 (2014). J. C. Tully, J. Chem Phys. 93, 1061 (1990).

  19. Oligomers Based on a Weak Hydrogen Bond Network: the Rotational Spectrum of the Tetramer of Difluoromethane

    Science.gov (United States)

    Feng, Gang; Evangelisti, Luca; Caminati, Walther; Cacelli, Ivo; Carbonaro, Laura; Prampolini, Giacomo

    2013-06-01

    Following the investigation of the rotational spectra of three conformers (so-called ``book'', ``prism'' and ``cage'') of the water hexamer, and of some other water oligomers, we report here the rotational spectrum of the tetramer of a freon molecule. The pulse jet Fourier transform microwave (pj-FTMW) spectrum of an isomer of the difluoromethane tetramer has been assigned. This molecular system is made of units of a relatively heavy asymmetric rotor, held together by a network of weak hydrogen bonds. The search of the rotational spectrum has been based on a high-level reference method, the CCSD(T)/CBS protocol. It is interesting to outline that the rotational spectrum of the water tetramer was not observed, probably because the minimum energy structures of this oligomer is effectively nonpolar in its ground states, or because of high energy tunnelling splittings. The rotational spectra of the monomer, dimer, trimer and tetramer of difluoromethane have been assigned in 1952, 1999, 2007, and 2013 (present work), with a decreasing time spacing between the various steps, looking then promising for a continuous and rapid extension of the size limits of molecular systems accessible to MW spectroscopy. C. Pérez, M. T. Muckle, D. P. Zaleski, N. A. Seifert, B. Temelso, G. C. Shields, Z. Kisiel, B. H. Pate, Science {336} (2012) 897. D. R. Lide, Jr., J. Am. Chem. Soc. {74} (1952) 3548. W. Caminati, S. Melandri, P. Moreschini, P. G. Favero, Angew. Chem. Int. Ed. {38} (1999) 2924. S. Blanco, S. Melandri, P. Ottaviani, W. Caminati, J. Am. Chem. Soc. {129} (2007) 2700.

  20. 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

  1. 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

  2. Ozone air quality simulations with WRF-Chem (v3.5.1) over Europe: model evaluation and chemical mechanism comparison

    Science.gov (United States)

    Mar, Kathleen A.; Ojha, Narendra; Pozzer, Andrea; Butler, Tim M.

    2016-10-01

    We present an evaluation of the online regional model WRF-Chem over Europe with a focus on ground-level ozone (O3) and nitrogen oxides (NOx). The model performance is evaluated for two chemical mechanisms, MOZART-4 and RADM2, for year-long simulations. Model-predicted surface meteorological variables (e.g., temperature, wind speed and direction) compared well overall with surface-based observations, consistent with other WRF studies. WRF-Chem simulations employing MOZART-4 as well as RADM2 chemistry were found to reproduce the observed spatial variability in surface ozone over Europe. However, the absolute O3 concentrations predicted by the two chemical mechanisms were found to be quite different, with MOZART-4 predicting O3 concentrations up to 20 µg m-3 greater than RADM2 in summer. Compared to observations, MOZART-4 chemistry overpredicted O3 concentrations for most of Europe in the summer and fall, with a summertime domain-wide mean bias of +10 µg m-3 against observations from the AirBase network. In contrast, RADM2 chemistry generally led to an underestimation of O3 over the European domain in all seasons. We found that the use of the MOZART-4 mechanism, evaluated here for the first time for a European domain, led to lower absolute biases than RADM2 when compared to ground-based observations. The two mechanisms show relatively similar behavior for NOx, with both MOZART-4 and RADM2 resulting in a slight underestimation of NOx compared to surface observations. Further investigation of the differences between the two mechanisms revealed that the net midday photochemical production rate of O3 in summer is higher for MOZART-4 than for RADM2 for most of the domain. The largest differences in O3 production can be seen over Germany, where net O3 production in MOZART-4 is seen to be higher than in RADM2 by 1.8 ppb h-1 (3.6 µg m-3 h-1) or more. We also show that while the two mechanisms exhibit similar NOx sensitivity, RADM2 is approximately twice as

  3. Impacts of heterogeneous uptake of dinitrogen pentoxide and chlorine activation on ozone and reactive nitrogen partitioning: improvement and application of the WRF-Chem model in southern China

    Science.gov (United States)

    Li, Qinyi; Zhang, Li; Wang, Tao; Tham, Yee Jun; Ahmadov, Ravan; Xue, Likun; Zhang, Qiang; Zheng, Junyu

    2016-12-01

    The uptake of dinitrogen pentoxide (N2O5) on aerosol surfaces and the subsequent production of nitryl chloride (ClNO2) can have a significant impact on the oxidising capability and thus on secondary pollutants such as ozone. The range of such an impact, however, has not been well quantified in different geographical regions. In this study, we applied the Weather Research and Forecasting coupled with Chemistry (WRF-Chem) model to investigate the impact of the N2O5 uptake processes in the Hong Kong-Pearl River Delta (HK-PRD) region, where the highest ever reported N2O5 and ClNO2 concentrations were observed in our recent field study. We first incorporated into the WRF-Chem an aerosol thermodynamics model (ISORROPIA II), recent parameterisations for N2O5 heterogeneous uptake and ClNO2 production and gas-phase chlorine chemistry. The revised model was then used to simulate the spatiotemporal distribution of N2O5 and ClNO2 over the HK-PRD region and the impact of N2O5 uptake and Cl activation on ozone and reactive nitrogen in the planetary boundary layer (PBL). The updated model can generally capture the temporal variation of N2O5 and ClNO2 observed at a mountaintop site in Hong Kong, but it overestimates N2O5 uptake and ClNO2 production. The model results suggest that under average conditions, elevated levels of ClNO2 (> 0.25 ppb within the PBL) are present in the south-western PRD, with the highest values (> 1.00 ppb) predicted near the ground surface (0-200 m above ground level; a.g.l.). In contrast, during the night when very high levels of ClNO2 and N2O5 were measured in well-processed plumes from the PRD, ClNO2 is mostly concentrated within the residual layer ( ˜ 300 m a.g.l.). The addition of N2O5 heterogeneous uptake and Cl activation reduces the NO and NO2 levels by as much as 1.93 ppb ( ˜ 7.4 %) and 4.73 ppb ( ˜ 16.2 %), respectively, and it increases the total nitrate and ozone concentrations by up to 13.45 µg m-3 ( ˜ 57.4 %) and 7.23 ppb ( ˜ 16

  4. Evaluating Sealing Efficiency of Caprocks for CO2 Storage: an Overview of the Geocarbone-Integrity Program and Results Évaluation de l’intégrité des couvertures d’un stockage de CO2 : un aperçu du programme Géocarbone-Intégrité et de ses résultats

    Directory of Open Access Journals (Sweden)

    Fleury M.

    2010-05-01

    Full Text Available An overview of the three-year program and results of the Geocarbone-Integrity French project is given. It focused on the development of experimental and numerical methodologies to assess the integrity of underground CO2 storage at various scales. The primary criteria in the selection of a caprock formation for CO2 storage purposes are the thickness and permeability of the formation. Local and limited migration of CO2 into the caprock due to insufficient capillary entry pressure has been studied as a probable scenario. At a large scale, caprock characterization requires at least seismic profiles to identify lateral continuity. When well-logging data are available, simple rules based on clay content can be used to estimate thicknesses. For the formation considered, the geochemical reactivity to CO2 was small, making the reaction path difficult to identify. Similarly, artificial alterations of samples representing extreme situations had little impact on geomechanical properties. Finally, with realistic overpressure due to injection, shear fracture reactivation criteria are not reached and migration of CO2 either by diffusion or by two-phase flow within the first meters of the caprock produce mostly a decrease in porosity by precipitation, and very locally an increase in porosity by dissolution. Un aperçu du programme et des résultats du projet multipartenaire Géocarbone-Intégrité est donné. Il concerne le développement de méthodes expérimentales et numériques pour évaluer l'intégrité d'un stockage de CO2. Les critères essentiels d'une couverture sont l'épaisseur de la formation et sa perméabilité. Une migration locale et limitée du CO2 dans la couverture due à une pression capillaire d'entrée insuffisante est étudiée dans ce travail. À grande échelle, des profils sismiques sont nécessaires pour caractériser la continuité d'une couverture. Quand on dispose de données de puits, des critères simples pour estimer l

  5. DECADE web portal: toward the integration of MaGa, EarthChem and VOTW data systems to further the knowledge on Earth degassing

    Science.gov (United States)

    Cardellini, Carlo; Frigeri, Alessandro; Lehnert, Kerstin; Ash, Jason; McCormick, Brendan; Chiodini, Giovanni; Fischer, Tobias; Cottrell, Elizabeth

    2015-04-01

    The release of volatiles from the Earth's interior takes place in both volcanic and non-volcanic areas of the planet. The comprehension of such complex process and the improvement of the current estimates of global carbon emissions, will greatly benefit from the integration of geochemical, petrological and volcanological data. At present, major online data repositories relevant to studies of degassing are not linked and interoperable. In the framework of the Deep Earth Carbon Degassing (DECADE) initiative of the Deep Carbon Observatory (DCO), we are developing interoperability between three data systems that will make their data accessible via the DECADE portal: (1) the Smithsonian Institutionian's Global Volcanism Program database (VOTW) of volcanic activity data, (2) EarthChem databases for geochemical and geochronological data of rocks and melt inclusions, and (3) the MaGa database (Mapping Gas emissions) which contains compositional and flux data of gases released at volcanic and non-volcanic degassing sites. The DECADE web portal will create a powerful search engine of these databases from a single entry point and will return comprehensive multi-component datasets. A user will be able, for example, to obtain data relating to compositions of emitted gases, compositions and age of the erupted products and coincident activity, of a specific volcano. This level of capability requires a complete synergy between the databases, including availability of standard-based web services (WMS, WFS) at all data systems. Data and metadata can thus be extracted from each system without interfering with each database's local schema or being replicated to achieve integration at the DECADE web portal. The DECADE portal will enable new synoptic perspectives on the Earth degassing process allowing to explore Earth degassing related datasets over previously unexplored spatial or temporal ranges.

  6. Coupling Spectral-bin Cloud Microphysics with the MOSAIC Aerosol Model in WRF-Chem: Methodology and Results for Marine Stratocumulus Clouds

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Wenhua; Fan, Jiwen; Easter, Richard C.; Yang, Qing; Zhao, Chun; Ghan, Steven J.

    2016-08-23

    Aerosol-cloud interaction processes can be represented more physically with bin cloud microphysics relative to bulk microphysical parameterizations. However, due to computational power limitations in the past, bin cloud microphysics was often run with very simple aerosol treatments. The purpose of this study is to represent better aerosol-cloud interaction processes in the Chemistry version of Weather Research and Forecast model (WRF-Chem) at convection-permitting scales by coupling spectral-bin cloud microphysics (SBM) with the MOSAIC sectional aerosol model. A flexible interface is built that exchanges cloud and aerosol information between them. The interface contains a new bin aerosol activation approach, which replaces the treatments in the original SBM. It also includes the modified aerosol resuspension and in-cloud wet removal processes with the droplet loss tendencies and precipitation fluxes from SBM. The newly coupled system is evaluated for two marine stratocumulus cases over the Southeast Pacific Ocean with either a simplified aerosol setup or full-chemistry. We compare the aerosol activation process in the newly-coupled SBM-MOSAIC against the SBM simulation without chemistry using a simplified aerosol setup, and the results show consistent activation rates. A longer time simulation reinforces that aerosol resuspension through cloud drop evaporation plays an important role in replenishing aerosols and impacts cloud and precipitation in marine stratocumulus clouds. Evaluation of the coupled SBM-MOSAIC with full-chemistry using aircraft measurements suggests that the new model works realistically for the marine stratocumulus clouds, and improves the simulation of cloud microphysical properties compared to a simulation using MOSAIC coupled with the Morrison two-moment microphysics.

  7. 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.

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

    Science.gov (United States)

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

    2013-12-01

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

  9. Coupling spectral-bin cloud microphysics with the MOSAIC aerosol model in WRF-Chem: Methodology and results for marine stratocumulus clouds

    Science.gov (United States)

    Gao, Wenhua; Fan, Jiwen; Easter, R. C.; Yang, Qing; Zhao, Chun; Ghan, Steven J.

    2016-09-01

    Aerosol-cloud interaction processes can be represented more physically with bin cloud microphysics relative to bulk microphysical parameterizations. However, due to computational power limitations in the past, bin cloud microphysics was often run with very simple aerosol treatments. The purpose of this study is to represent better aerosol-cloud interaction processes in the Chemistry version of Weather Research and Forecast model (WRF-Chem) at convection-permitting scales by coupling spectral-bin cloud microphysics (SBM) with the MOSAIC sectional aerosol model. A flexible interface is built that exchanges cloud and aerosol information between them. The interface contains a new bin aerosol activation approach, which replaces the treatments in the original SBM. It also includes the modified aerosol resuspension and in-cloud wet removal processes with the droplet loss tendencies and precipitation fluxes from SBM. The newly coupled system is evaluated for two marine stratocumulus cases over the Southeast Pacific Ocean with either a simplified aerosol setup or full-chemistry. We compare the aerosol activation process in the newly coupled SBM-MOSAIC against the SBM simulation without chemistry using a simplified aerosol setup, and the results show consistent activation rates. A longer time simulation reinforces that aerosol resuspension through cloud drop evaporation plays an important role in replenishing aerosols and impacts cloud and precipitation in marine stratocumulus clouds. Evaluation of the coupled SBM-MOSAIC with full-chemistry using aircraft measurements suggests that the new model works realistically for the marine stratocumulus clouds, and improves the simulation of cloud microphysical properties compared to a simulation using MOSAIC coupled with the Morrison two-moment microphysics.

  10. Spatial and Temporal Variability of Trace Gas Columns Derived from WRF/Chem Regional Model Output: Planning for Geostationary Observations of Atmospheric Composition

    Science.gov (United States)

    Follette-Cook, M. B.; Pickering, K.; Crawford, J.; Duncan, B.; Loughner, C.; Diskin, G.; Fried, A.; Weinheimer, A.

    2015-01-01

    We quantify both the spatial and temporal variability of column integrated O3, NO2, CO, SO2, and HCHO over the Baltimore / Washington, DC area using output from the Weather Research and Forecasting model with on-line chemistry (WRF/Chem) for the entire month of July 2011, coinciding with the first deployment of the NASA Earth Venture program mission Deriving Information on Surface conditions from Column and Vertically Resolved Observations Relevant to Air Quality (DISCOVER-AQ). Using structure function analyses, we find that the model reproduces the spatial variability observed during the campaign reasonably well, especially for O3. The Tropospheric Emissions: Monitoring of Pollution (TEMPO) instrument will be the first NASA mission to make atmospheric composition observations from geostationary orbit and partially fulfills the goals of the Geostationary Coastal and Air Pollution Events (GEO-CAPE) mission. We relate the simulated variability to the precision requirements defined by the science traceability matrices of these space-borne missions. Results for O3 from 0- 2 km altitude indicate that the TEMPO instrument would be able to observe O3 air quality events over the Mid-Atlantic area, even on days when the violations of the air quality standard are not widespread. The results further indicated that horizontal gradients in CO from 0-2 km would be observable over moderate distances (= 20 km). The spatial and temporal results for tropospheric column NO2 indicate that TEMPO would be able to observe not only the large urban plumes at times of peak production, but also the weaker gradients between rush hours. This suggests that the proposed spatial and temporal resolutions for these satellites as well as their prospective precision requirements are sufficient to answer the science questions they are tasked to address.

  11. Wet scavenging of soluble gases in DC3 deep convective storms using WRF-Chem simulations and aircraft observations: DEEP CONVECTIVE WET SCAVENGING OF GASES

    Energy Technology Data Exchange (ETDEWEB)

    Bela, Megan M. [Department of Atmospheric and Oceanic Sciences, University of Colorado Boulder, Boulder Colorado USA; Laboratory for Atmospheric and Space Physics, University of Colorado Boulder, Boulder Colorado USA; Barth, Mary C. [National Center for Atmospheric Research, Boulder Colorado USA; Toon, Owen B. [Department of Atmospheric and Oceanic Sciences, University of Colorado Boulder, Boulder Colorado USA; Laboratory for Atmospheric and Space Physics, University of Colorado Boulder, Boulder Colorado USA; Fried, Alan [Institute of Arctic and Alpine Research, University of Colorado Boulder, Boulder Colorado USA; Homeyer, Cameron R. [School of Meteorology, University of Oklahoma, Norman Oklahoma USA; Morrison, Hugh [National Center for Atmospheric Research, Boulder Colorado USA; Cummings, Kristin A. [Department of Atmospheric and Oceanic Science, University of Maryland, College Park Maryland USA; Li, Yunyao [Department of Atmospheric and Oceanic Science, University of Maryland, College Park Maryland USA; Pickering, Kenneth E. [Department of Atmospheric and Oceanic Science, University of Maryland, College Park Maryland USA; National Aeronautics and Space Administration/Goddard Space Flight Center, Greenbelt Maryland USA; Allen, Dale J. [Department of Atmospheric and Oceanic Science, University of Maryland, College Park Maryland USA; Yang, Qing [Pacific Northwest National Laboratory, Richland Washington USA; Wennberg, Paul O. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena California USA; Division of Engineering and Applied Science, California Institute of Technology, Pasadena California USA; Crounse, John D. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena California USA; St. Clair, Jason M. [National Aeronautics and Space Administration/Goddard Space Flight Center, Greenbelt Maryland USA; Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena California USA; Joint Center for Earth Systems Technology, University of Maryland, Baltimore County, Baltimore Maryland USA; Teng, Alex P. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena California USA; O' Sullivan, Daniel [U.S. Naval Academy, Annapolis Maryland USA; Huey, L. Gregory [School of Earth and Atmospheric Sciences, Georgia Institute of Technology, Atlanta Georgia USA; Chen, Dexian [School of Earth and Atmospheric Sciences, Georgia Institute of Technology, Atlanta Georgia USA; Liu, Xiaoxi [School of Earth and Atmospheric Sciences, Georgia Institute of Technology, Atlanta Georgia USA; Blake, Donald R. [Department of Chemistry, University of California, Irvine California USA; Blake, Nicola J. [Department of Chemistry, University of California, Irvine California USA; Apel, Eric C. [National Center for Atmospheric Research, Boulder Colorado USA; Hornbrook, Rebecca S. [National Center for Atmospheric Research, Boulder Colorado USA; Flocke, Frank [National Center for Atmospheric Research, Boulder Colorado USA; Campos, Teresa [National Center for Atmospheric Research, Boulder Colorado USA; Diskin, Glenn [NASA Langley Research Center, Hampton Virginia USA

    2016-04-21

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

  12. Real-time air quality forecasting over the southeastern United States using WRF/Chem-MADRID: Multiple-year assessment and sensitivity studies

    Science.gov (United States)

    Yahya, Khairunnisa; Zhang, Yang; Vukovich, Jeffrey M.

    2014-08-01

    An air quality forecasting system is a tool for protecting public health by providing an early warning system against harmful air pollutants. In this work, the online-coupled Weather Research and Forecasting Model with Chemistry with the Model of Aerosol Dynamics, Reaction, Ionization and Dissolution (WRF/Chem-MADRID) is used to forecast ozone (O3) and fine particles (PM2.5) concentrations over the southeastern U.S. for three O3 seasons from May to September in 2009, 2010, and 2011 and three winters from December to February during 2009-2010, 2010-2011, and 2011-2012. The forecasted chemical concentrations and meteorological variables are evaluated with observations from networks data in terms of spatial distribution, temporal variation, and discrete and categorical performance statistics. The model performs well for O3 and satisfactorily for PM2.5 in terms of both discrete and categorical evaluations but larger biases exist in PM species. The model biases are due to uncertainties in meteorological predictions, emissions, boundary conditions, chemical reactions, as well as uncertainties/differences in the measurement data used for evaluation. Sensitivity simulations show that using MEGAN online biogenic emissions and satellite-derived wildfire emissions result in improved performance for PM2.5 despite a degraded performance for O3. A combination of both can reduce normalize mean bias of PM2.5 from -18.3% to -11.9%. This work identifies a need to improve the accuracy of emissions by using dynamic biogenic and fire emissions that are dependent on meteorological conditions, in addition to the needs for more accurate anthropogenic emissions for urban areas and more accurate meteorological forecasts.

  13. 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.

  14. 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.

  15. Finding the Stable Structures of N1-xWx with an Ab Initio High-Throughput Approach

    Science.gov (United States)

    2015-05-26

    1930). [15] R. Kiessling and Y. H. Liu, Thermal stability of the chromium, iron, and tungsten borides in streaming ammonia and the existence of a new...Prediction of novel phases of tantalum(V) nitride and tungsten(VI) nitride that can be synthesized under high pressure and high temperature, Angew. Chem

  16. 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.

  17. 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. [...

  18. L'intégration de l'olympisme à l'école : contribution du Programme d'Education aux Valeurs Olympiques – PEVO à la construction d'un monde moderne

    Directory of Open Access Journals (Sweden)

    Bipona Emmanuel Bienvenu

    2016-01-01

    Il est question d'intégrer la formation et l'éducation des jeunes à travers la pratique sportive dans la construction des générations olympiques. Dans le cadre de la transmission inter générationnelle des valeurs positives Toutes les stratégies organisationnelles et de diffusion doivent être conçues pour captiver l'attention des jeunes à travers des symboles visibles et des supports édifiants pour leur vie quotidienne.

  19. Reciclar e colar: os papéis do compositor e do intérprete na criação colaborativa Recycling and collaging: the roles of composer and performer inside a collaborative creation process

    Directory of Open Access Journals (Sweden)

    Daniel Serale

    2012-06-01

    Full Text Available Este artigo analisa a interconexão entre compositor e intérprete no processo de criação colaborativa. Neste processo, exemplificado através da obra Recycling Collaging Sampling de Edson Zampronha, a interação de ambos papeis resulta em um trabalho cuja pertencência e autoria são igualmente compartilhados.This article analyzes the interconnection between composer and performer inside a collaborative creation process. In this process, exemplified through the Edson Zampronha's work Recycling Collaging Sampling, the interaction between both roles results in a work which sense of belonging and authorship are equally shared.

  20. 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.. .

  1. Le pilotage de la performance par les valeurs à travers une approche systémique : le cas du centre de recherche intégré MIRCen (CEA)

    OpenAIRE

    Schindler, Aude; Dudezert, Aurélie

    2007-01-01

    International audience; A l'heure des pôles de compétitivité et de la concurrence internationale, le pilotage de la performance est l'une des principales priorités des entreprises. Cette performance n'est plus uniquement l'image de critères économiques, mais intègre également d'autres dimensions : sociale, environnementale, scientifique, humaine, éthique... Ces différentes dimensions peuvent être appelées les valeurs de l'entreprise. Les critères de performance sont quantitatifs ou qualitatif...

  2. Corrigendum to “Crystal structure solution of KMg(ND)(ND2): An ordered mixed amide/imide compound” [Int J Hydrogen Energy 39 (2) 2014) 868 - 876

    OpenAIRE

    NAPOLITANO EMILIO; DOLCI Francesco; CAMPESI RENATO; Pistidda, Claudio; Hoelzel, Markus; Moretto, Pietro; Enzo, Stefano

    2014-01-01

    This corrigendum to orignal article [Int J Hydrogen Energy 39 (2) 2014) 868 - 876] wants to points out that there are two different way to describe the structure of KMg(ND)(ND2). This was described as an orthorhombic system with space group P212121 (n.19) in the original article. However, after the publication of the article the authors found out that the structure can also be described in higher symmetry using the space group Pnma (n.62) in the orthorhombic system. The corrigendum describes...

  3. Reply to `Extended Rejoinder to "Extended Comment on "One-Range Addition Theorems for Coulomb Interaction Potential and Its Derivatives" by I. I. Guseinov (Chem. Phys. Vol. 309 (2005), pp. 209 - 211)", arXiv:0706.0975v2"

    CERN Document Server

    Weniger, Ernst Joachim

    2007-01-01

    In the years from 2001 to 2006, Guseinov and his coworkers published 40 articles on the derivation and application of one-range addition theorems. In E. J. Weniger, Extended Comment on ``One-Range Addition Theorems for Coulomb Interaction Potential and Its Derivatives'' by I. I. Guseinov (Chem. Phys. Vol. 309 (2005), pp. 209 - 213), arXiv:0704.1088v2 [math-ph], it was argued that Guseinov's treatment of one-range addition theorems is at best questionable and in some cases fundamentally flawed. In I. I. Guseinov, Extended Rejoinder to "Extended Comment on "One-Range Addition Theorems for Coulomb Interaction Potential and Its Derivatives'' by I. I. Guseinov (Chem. Phys. and Vol. 309 (2005)'', pp. 209-213), arXiv:0706.0975v2 [physics.chem-ph], these claims were disputed. To clarify the situation, the most serious mathematical flaws in Guseinov's treatment of one-range addition theorems are discussed in more depth.

  4. Soluble and Electroactive Nickel Bis(dithiolene) Polymers Prepared Via Metal Complexation Polymerization

    Science.gov (United States)

    1990-04-17

    325, 957. (6) Vicente , R.: Ribas, J.; Cassoux, P.; Valade, L. Synth. Me. 1986, 13, 265. (7) Go;zfried, F.; Beck, W.: Lerf, A.; Sebald, A. Angew. Chcm...Bosseau, M.; Barrett, P. H.; Moraes , F.; Wudl, F.; Heeger, A. j. Macromolecules 1986, 19, 266. (12) Wang, F.; Reynolds, J. R. Macromolecules 1988, 2...Bowmaker, G. A.: Boyd, P. D. W.; Campbell, G. K. Izorg. Chem. 1983, 22. 1208. (26) Alvarez, S.; Vicente , R.; Hoffman, R. J. Am. Chem. Soc. 1985, 107

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

    Directory of Open Access Journals (Sweden)

    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.

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

    Directory of Open Access Journals (Sweden)

    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

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

    Directory of Open Access Journals (Sweden)

    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.

  8. 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

    2015-10-05

    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.

  9. Identification of differential protein binding affinities in an atropisomeric pharmaceutical compound by noncovalent mass spectrometry, equilibrium dialysis, and nuclear magnetic resonance.

    Science.gov (United States)

    Maple, Hannah J; Garlish, Rachel A; Whitcombe, Ian; Hold, Adam; Prosser, Christine E; Ford, Daniel; Mackenzie, Harry; Crosby, John; Porter, John; Taylor, Richard J; Crump, Matthew P

    2013-06-18

    Atropisomerism of pharmaceutical compounds is a challenging area for drug discovery programs (Angew. Chem., Int. Ed. 2009, 48, 6398-6401). Strategies for dealing with these compounds include raising the energy barrier to atropisomerization in order to develop the drug as a single isomer (Tetrahedron 2004, 60, 4337-4347) or reducing the barrier to rotation and developing a mixture of rapidly interconverting isomers (Chirality 1996, 8, 364-371). Commonly, however, the atropisomers will be differentiated in terms of their affinity for a given protein target, and it is therefore important to rapidly identify the most active component prior to further compound development. We present equilibrium dialysis and saturation transfer difference NMR (STD-NMR) as techniques for assessing relative affinities of an atropisomeric mixture against antiapoptotic protein targets Bcl-2 and Bcl-xL. These techniques require no prior separation of the mixture of compounds and are therefore rapid and simple approaches. We also explore the use of noncovalent mass spectrometry for determining KD values of individual atropisomers separated from the equilibrium mixture and compare the results to solution-phase measurements. Results from equilibrium dialysis, STD-NMR, and noncovalent mass spectrometry are all in excellent agreement and provide complementary information on differential binding, amplification of the strongest binders, and KD values.

  10. The structure, thermal properties and phase transformations of the cubic polymorph of magnesium tetrahydroborate.

    Science.gov (United States)

    David, W I F; Callear, S K; Jones, M O; Aeberhard, P C; Culligan, S D; Pohl, A H; Johnson, S R; Ryan, K R; Parker, J E; Edwards, P P; Nuttall, C J; Amieiro-Fonseca, A

    2012-09-07

    The structure of the cubic polymorph of magnesium tetrahydroborate (γ-Mg(BH(4))(2)) has been determined in space group Ia3d from a structural database of the isoelectronic compound SiO(2); this has been corroborated by DFT calculations. The structure is found to concur with that recently determined by Filinchuk et al. (Y. Filinchuk, B. Richter, T. R. Jensen, V. Dmitriev, D. Chernyshov and H. Hagemann, Angew. Chem. Int. Ed., 2011, DOI: 10.1002/anie.201100675). The phase transformations and subsequent decomposition of γ-Mg(BH(4))(2) on heating have been ascertained from variable-temperature synchrotron X-ray diffraction data combined with thermogravimetric and mass spectrometry measurements. At ~160 °C, conversion to a disordered variant of the β-Mg(BH(4))(2) phase (denoted as β') is observed along with a further unidentified polymorph. There is evidence of amorphous phases during decomposition but there is no direct crystallographic indication of the existence of Mg(B(12)H(12)) or other intermediate Mg-B-H compounds. MgH(2) and finally Mg are observed in the X-ray diffraction data after decomposition.

  11. Mass-spring model of a self-pulsating drop.

    Science.gov (United States)

    Antoine, Charles; Pimienta, Véronique

    2013-12-03

    Self-pulsating sessile drops are a striking example of the richness of far-from-equilibrium liquid/liquid systems. The complex dynamics of such systems is still not fully understood, and simple models are required to grasp the mechanisms at stake. In this article, we present a simple mass-spring mechanical model of the highly regular drop pulsations observed in Pimienta, V.; Brost, M.; Kovalchuk, N.; Bresch, S.; Steinbock, O. Complex shapes and dynamics of dissolving drops of dichloromethane. Angew. Chem., Int. Ed. 2011, 50, 10728-10731. We introduce an effective time-dependent spreading coefficient that sums up all of the forces (due to evaporation, solubilization, surfactant transfer, coffee ring effect, solutal and thermal Marangoni flows, drop elasticity, etc.) that pull or push the edge of a dichloromethane liquid lens, and we show how to account for the periodic rim breakup. The model is examined and compared against experimental observations. The spreading parts of the pulsations are very rapid and cannot be explained by a constant positive spreading coefficient or superspreading.

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

    Science.gov (United States)

    Wu, Wenzhuo

    2016-03-18

    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.

  13. Density functional theory of the CuA -like Cu2 S2 diamond core in Cu 2II(NGuaS)2 Cl2.

    Science.gov (United States)

    Witte, M; Gerstmann, U; Neuba, A; Henkel, G; Schmidt, W G

    2016-04-30

    Density functional theory (DFT) calculations with localized as well as plane-wave basis functions are performed for the recently reported dicopper thiolate species Cu2 (NGuaS)2 Cl2 [NGuaS = 2-(1,1,3,3-tetramethylguanidino) benzenethiolate, C11 H16 N3 S] and its bromo derivative [Neuba et al., Angew. Chem. Int. Ed. 2012, 51, 1714.]. For both hybrid and semilocal functionals, the neutral complexes are found to have broken symmetry (BS) character, with electron paramagnetic resonance silent, antiferromagnetically coupled [Cu(2+) …Cu(2+) ] site in which the coupling is driven by super exchange interaction within the Cu2 S2 diamond core. The accurate theoretical description of the geometric structure, however, provides a major challenge for DFT: (i) the multideterminant character of the ground state wave function has to be covered by the BS approach. It requires (ii) metageneralized gradient approximations, that is hybrid functionals with an explicit dependence on the kinetic energy of the individual orbitals: In combination with a dispersion correction, the metafunctional TPSSh results in a CuCu distance close to the experimentally observed value of 2.7 Å. For the negative charge state of the complex, a mixed-valent [Cu(1.5+) …Cu(1.5+) ] electronic structure with a smaller CuCu distance of 2.6 Å is predicted, similar to the value of the CuA site of cytochrome c oxidase.

  14. 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...

  15. 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.

  16. 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.

  17. Full DFT-D description of a nanoporous supramolecular network on a silicon surface

    Science.gov (United States)

    Boukari, Khaoula; Duverger, Eric; Sonnet, Philippe

    2013-02-01

    We present a full density-functional-theory study taking into account the van der Waals interactions of a 2D supramolecular network adsorbed on the Si(111)√3x√3R30°-boron surface denoted SiB. We show that, contrarily to the previous calculations [B. Baris, V. Luzet, E. Duverger, Ph. Sonnet, F. Palmino, and F. Chérioux, Angew. Chem., Int. Ed. 50, 4094 (2011)], 10.1002/anie.201100332 molecule-molecule interactions are attractive, thanks to van der Waals corrections which are essential to describe such systems. We confirm the importance of the substrate effect to achieve the molecular network on the boron doped silicon surface without covalent bond. Our simulated STM images, calculated in the framework of the bSKAN code, give better agreement with the experimental STM images than those obtained by the integrated LDOS calculations within the Tersoff-Hamann approximation. The tungsten tip presence is essential to retrieve three paired lobes as observed experimentally. The observed protrusions arise from the phenyl arms located above silicon adatoms.

  18. Dynamic/Thermochemical Balance Drives Unusual Alkyl/F Exchange Reactions in Siloxides and Analogs.

    Science.gov (United States)

    Correra, Thiago C; Fernandes, André S; Riveros, José M

    2016-03-17

    A recent report has shown that siloxides can undergo an unusual Me/F exchange reaction promoted by NF3 in the gas phase ( Angew. Chem. Int. Ed. 2012, 51, 8632-8635). A more extensive study of this kind of exchange has been carried out using mass spectrometry techniques (FT-ICR), DFT calculations, natural bond orbital (NBO) analysis, and Born-Oppenheimer molecular dynamics simulations (BOMD), using NF3, SO2F2, and CF4 as fluorine donors and evaluating the effect of replacing the Si center by Ge and C. This comprehensive approach shows that NF3 is crucial for the exchange reaction, as SO2F2 forms SO3F(-) via a pentacoordinated channel whereas no reaction is observed for CF4. The uniqueness of NF3 is caused by favorable thermochemical consideration and by dynamic effects that preclude the formation of the ubiquitous Si-F pentacoordinated species. Me3GeO(-) was shown to be as reactive as siloxides toward NF3, whereas C analogs showed no reactions under our experimental conditions. The exchange reaction was also shown to take place for triethylsiloxides. These exchange reactions are examples of reaction systems that avoid the lower energy pathway and are driven by dynamic effects that cannot be explained by the potential energy surface.

  19. Theoretical investigation of hydrogen bonding between water and platinum(II): an atom in molecule (AIM) study

    Science.gov (United States)

    Li, Yan; Zhang, Guiqiu; Chen, Dezhan

    2012-02-01

    Recently, Rizzato et al. [Angew. Chem. Int. Ed. 49, 7440 (2010)] [1] reported a hydrogen-bonding-like interaction between a water molecule and a d8 metal ion (PtII) based on neutron diffraction, and provided the first crystallographic evidence for this interaction. We studied the hydrogen bonding of the O-H ... Pt interaction theoretically using atoms in molecule (AIM) and natural bond orbital analysis (NBO) in the crystallographic geometries. The method used density functional theory (DFT) with the hybrid B3LYP function. For platinum atoms, we used the Los Alamos National Laboratory 2-Double-Zeta (LANL2DZ) basis set, and for the other atoms we used 6-311++G(d,p) basis sets. Criteria based on a topological analysis of the electron density were used in order to characterize the nature of interactions in the complexes. The main purpose of the present work is to provide an answer to the following questions: Why can a filled d orbital of square-planar d8 metal ions such as platinum(II) also act as hydrogen-bond acceptors? Can a study based on the electron charge density answer this question? A good correlation between the density at the intermolecular bond critical point and the energy interaction was found. The interaction is mainly closed-shell and there is some charge transfer in this system.

  20. Effect of polydispersity on the phase behavior of soft microgel suspensions

    Science.gov (United States)

    Scotti, Andea; Gasser, Urs; Herman, Emily; Singh, Akiti; Lyon, L. Andrew; Fernandez-Nieves, Alberto; LaboratoryNeutron Scattering, Paul Scherrer Institut Team; Soft Condensed Matter Laboratory, Georgia Institute of Technology Team; School of Chemistry and Biochemistry, Georgia Institute of Technology Team

    2014-03-01

    Microgel suspensions with a majority of small particles and a small fraction of big particles with about double diameter can form crystals without defects caused by the large particles (A. St. John Iyer and L.A. Lyon, Angew. Chem. Int. Ed. 48, 4562-4566, 2009). However, no hard sphere crystals form at size-polydispersities higher than 12%. We study the role of size-polydispersity in suspensions of fully swollen poly(N-isopropylacrylamide) (pNIPAM) microgel particles with controlled polydispersity ranging from 10% up to 25%. Crystals appear in samples with polydispersity as high as 17%. Using small-angle neutron scattering and contrast matching with samples composed of small deuterated particles and large protonated particles, we directly measure the form factor and shrinkage of the large particles in concentrated samples. The large particles are found to shrink to about the size of the small particles when the effective volume fraction of the suspension approaches 1. These results suggest a different role of size-polydispersity in soft sphere systems.