Spiral wobbling beam illumination uniformity in HIF fuel target implosion

Directory of Open Access Journals (Sweden)

Kawata S.

2013-11-01

Full Text Available A few % wobbling-beam illumination nonuniformity is realized in heavy ion inertial confinement fusion (HIF throughout the heavy ion beam (HIB driver pulse by a newly introduced spiraling beam axis motion in the first two rotations. The wobbling HIB illumination was proposed to realize a uniform implosion in HIF. However, the initial imprint of the wobbling HIBs was a serious problem and introduces a large unacceptable energy deposition nonuniformity. In the wobbling HIBs illumination, the illumination nonuniformity oscillates in time and space. The oscillating-HIB energy deposition may produce a time-dependent implosion acceleration, which reduces the Rayleigh-Taylor (R-T growth [Laser Part. Beams 11, 757 (1993, Nuclear Inst. Methods in Phys. Res. A 606, 152 (2009, Phys. Plasmas 19, 024503 (2012] and the implosion nonuniformity. The wobbling HIBs can be generated in HIB accelerators and the oscillating frequency may be several 100 MHz ∼ 1 GHz [Phys. Rev. Lett. 104, 254801 (2010]. Three-dimensional HIBs illumination computations present that the few % wobbling HIBs illumination nonuniformity oscillates with the same wobbling HIBs frequency.

Mixed Solvent + Electrolyte

Indian Academy of Sciences (India)

Prof.Biswas

Bagchi B and Biswas R. 1999 Adv. Chem. Phys.109 207. 2. Kashyap H K and Biswas R. 2008 J. Phys. Chem. B112 12431. 3. Kashyap H K and Biswas R. 2010J. Phys. Chem. B114, 254. 4. Kashyap H K and Biswas R. 2010 J. Phys. Chem. B114, 16811. 5. Kashyap H K and Biswas R. 2010 Ind. J. Chem. 49A, 685. 6.

Exploiting PubChem for Virtual Screening.

Science.gov (United States)

Xie, Xiang-Qun

2010-12-01

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.

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...

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,...

Heats of Vaporization of Room Temperature Ionic Liquids by Tunable Vacuum Ultraviolet Photoionization

Science.gov (United States)

2009-12-07

18) Emel’yanenko, V. N.; Verevkin, S. P.; Heintz, A.; Corfield, J.-A.; deyko, A.; Lovelock , K. R. J.; Licence, P.; Jones, R. G. J. Phys. Chem. B 2008...112, 11734. (19) Armstrong, J. P.; Hurst, C.; Jones, R. G.; Licence, P.; Lovelock , K. R. J.; Satterly, C. J.; Villar-Garcia, I. J. Phys. Chem. Chem...Phys. 2007, 9, 982. (20) Lovelock , K. R. J.; Deyko, A.; Corfield, J.-A.; Gooden, P. N.; Licence, P.; Jones, R. G. ChemPhysChem 2009, 10, 337. (21

Isotopically nonstationary metabolic flux analysis (INST-MFA) of photosynthesis and photorespiration in plants

Science.gov (United States)

Photorespiration is a central component of photosynthesis; however to better understand its role it should be viewed in the context of an integrated metabolic network rather than a series of individual reactions that operate independently. Isotopically nonstationary 13C metabolic flux analysis (INST...

Zinc nanoparticles in solution by laser ablation technique

Indian Academy of Sciences (India)

TECS

Fujiwara H, Yanagida S and Kamat P V 1999 J. Phys. Chem. B103 2589. Geohegan D B, Puretzky A A, Duscher G and Pennycook S J. 1998 Appl. Phys. Lett. 72 2987. Henglein A, Gutierrez M, Janata E and Ershov B G 1992 J. Phys. Chem. 96 4598. Hodak J H, Henglein A, Giersig M and Hartland G V 2000 J. Phys. Chem.

Ultraviolet Photoionization Efficiency of the Vaporized Ionic Liquid 1-Butyl-3-Methylimidazolium Tricyanomethanide: Direct Detection of the Intact Ion Pair (Post Print)

Science.gov (United States)

2012-09-21

Lovelock , K. R. J.; Satterly, C. J.; Villar-Garcia, I. J. Phys. Chem. Chem. Phys. 2007, 9, 982−990. (11) Strasser, D.; Goulay, F.; Kelkar, M. S.; Maginn, E...J.; Leone, S. R. J. Phys. Chem. A 2007, 111, 3191−3915. (12) Lovelock , K. R. J.; Deyko, A.; Corfield, J.-A.; Gooden, P. N.; Licence, P.; Jones, R. G

Model analysis of secondary organic aerosol formation by glyoxal in laboratory studies: the case for photoenhanced chemistry.

Science.gov (United States)

Sumner, Andrew J; Woo, Joseph L; McNeill, V Faye

2014-10-21

The reactive uptake of glyoxal by atmospheric aerosols is believed to be a significant source of secondary organic aerosol (SOA). Several recent laboratory studies have been performed with the goal of characterizing this process, but questions remain regarding the effects of photochemistry on SOA growth. We applied GAMMA (McNeill et al. Environ. Sci. Technol. 2012, 46, 8075-8081), a photochemical box model with coupled gas-phase and detailed aqueous aerosol-phase chemistry, to simulate aerosol chamber studies of SOA formation by the uptake of glyoxal by wet aerosol under dark and irradiated conditions (Kroll et al. J. Geophys. Res. 2005, 110 (D23), 1-10; Volkamer et al. Atmos. Chem. Phys. 2009, 9, 1907-1928; Galloway et al. Atmos. Chem. Phys. 2009, 9, 3331- 306 3345 and Geophys. Res. Lett. 2011, 38, L17811). We find close agreement between simulated SOA growth and the results of experiments conducted under dark conditions using values of the effective Henry's Law constant of 1.3-5.5 × 10(7) M atm(-1). While irradiated conditions led to the production of some organic acids, organosulfates, and other oxidation products via well-established photochemical mechanisms, these additional product species contribute negligible aerosol mass compared to the dark uptake of glyoxal. Simulated results for irradiated experiments therefore fell short of the reported SOA mass yield by up to 92%. This suggests a significant light-dependent SOA formation mechanism that is not currently accounted for by known bulk photochemistry, consistent with recent laboratory observations of SOA production via photosensitizer chemistry.

A quantum - classical simulation of a multi-surface multi-mode ...

Indian Academy of Sciences (India)

Chem. Phys. 10 6388. [12] Sardar S, Paul A K, Sharma R and Adhikari S 2009 J. Chem. Phys. 130 144302. [13] Sardar S, Paul A K, and Adhikari S 2009 Mol. Phys. 23-24 2467. [14] Sardar S, Paul A K, Sharma R, Adhikari S, 2011 Int. J. Quant. Chem. 111 2741. [15] Dirac P A M, 1930 Proc. Cambridge Philos. Soc. 26 376. 5.

Abandono Afetivo: Afeto e Paternidade em Instâncias Jurídicas

Directory of Open Access Journals (Sweden)

Lisandra Espíndula Moreira

Full Text Available Resumo O objetivo deste artigo é discutir arqueologicamente a articulação entre paternidade e criminalidade, tomando como base um documento jurídico que aciona um pai por abandono afetivo. Em especial, analisamos a produção de sujeitos nos jogos enunciativos que responsabilizam o pai por sua ausência na vida da prole. Para que se construa essa responsabilização em relação ao(a filho(a é necessário que os enunciados se movimentem e estabeleçam diferenciações entre a responsabilidade familiar x de outras instâncias (comunidade e Estado. No interior da instância familiar, os enunciados explicitam a matriz heterossexista, construindo lugares específicos para homens e mulheres, recheados de prescrições, funções e características. Para que se transforme numa demanda jurídica legítima, o afeto será entendido como cuidado e convívio. Mesmo nesta operação enunciativa, o cuidado paterno não se produz de forma semelhante ao cuidado materno. Ao referir-se à paternidade, o afeto (cuidado se transformará na demanda por limite e autoridade, que se sustenta na associação entre a ausência paterna e a criminalidade.

PhysLink Physics and Astronomy online education and reference

CERN Document Server

The PhysLink.com is a comprehensive physics and astronomy online education, research and reference web site. In addition to providing high-quality content, PhysLink.com is a meeting place for professionals, students and other curious minds.

Technological solution for the protection of the environment (in the Central Research Inst. of Electric Power Industry, Tokyo, Japan)

International Nuclear Information System (INIS)

Glamochanin, Vlastimir

1997-01-01

As we approach the 21 century, the world finds itself confronting challenges regarding global-scale issues: economic development, the use of energy and natural resources, and environmental preservation. Moreover, these issues do not exist in a vacuum; they are all interrelated. They exert delicate effects on each other and can not be considered separately. If we continue as we have in the past, the earth will face an unprecedented crisis in the middle of coming century, in conjunction with the population explosion. (Susumu Yoda, President of the Central Research Inst. of Electric Power Industry, Tokyo, Japan). This paper presents a brief review of the research policy of the Japan Central Research Inst. of Electric Power Industry, regarding environmental preservation

Farm Shop : Augmenter l'accès aux matières premières agricoles au ...

International Development Research Centre (IDRC) Digital Library (Canada)

Farm Shop est un modèle de franchise social novateur qui permet d'obtenir des matières premières d'excellente qualité à des prix abordables grâce à des économies d'échelle. Il forme également des franchisés et des agriculteurs sur la façon d'utiliser les matières premières. Au cours de ses trois premières années ...

PERSPECTIVE: Snow matters in the polar regions

Science.gov (United States)

Sodeau, John

2010-03-01

relatively long history of this topic was surveyed extensively in 2007 and the answer is probably not related to the photolysis of the halogeno-carbons although the transformation processes are still not completely understood (Simpson et al 2007). This topic along with the potential involvement of both iodine and chlorine species is decidedly 'hot' in the intriguing world of polar cryochemistry. The Antony et al (2010) paper is actually entitled 'Is cloud seeding in coastal Antarctica linked to bromine and nitrate variability in snow?'. Although the nitrate ions were discussed in terms of being a simple nutrient in the study, the photochemistry of nitrate ions in snow has actually become an important focus of research in the laboratory. A further review by Grannas et al (2007) is recommended in this respect. But important questions remain regarding the fate of the NO and NO2 molecules produced in the primary photolytic channels, especially if concentrated into ice 'micropockets' (Hellebust et al 2007). Furthermore the impacts of newly discovered reactions such as HO2/NO to directly produce nitric acid, at the expense of NOx, have not yet been quantified in the polar ABL context (Cariolle et al 2008). Then there is peroxyacetylnitrate (PAN; Mills et al 2007) and other organo-nitrates and their possible interactions with mercury and the halides . . . Clearly, Antarctica is not chemically pristine and snow-ice interfaces in both the laboratory and the field have become a very challenging medium for exploring new and unexpected chemistry relevant to our atmosphere. References Abbatt J P D 1994 Heterogeneous reaction of HOBr with HBr and HCl on ice surfaces at 228 K Geophys. Res. Lett. 21 665-8 Antony R et al 2010 Is cloud seeding in coastal Antarctica linked to bromine and nitrate variability in snow? Environ. Res. Lett. 5 014009 Cariolle D et al 2008 Impact of the new HNO3-forming channel of the HO2 + NO reaction on tropospheric HNO3, NOx, HOx and ozone Atmos. Chem. Phys. 8

Res Publica v respublike / Roman Gornev

Index Scriptorium Estoniae

Gornev, Roman

2002-01-01

Järg 29. november nr. 48 lk. 7. Res Publica - uue poliitika partei. Res Publica Ida-Virumaal, partei juhtfiguurid, Res Publica Kohtla-Järvel. Koalitsioonileping Keskerakonnaga viis konfliktini partei juhtkonnaga. Kohtla-Järve Res Publica kohaliku organisatsiooni konflikti partei juhtkonnaga kommenteerib Hants Hint

The dependence of lipid monolayer lipolysis on surface pressure.

OpenAIRE

Hall, D G

1992-01-01

Brönsted-Bjerrum theory [Brönsted (1922) Z. Phys. Chem. 102, 169-207; (1925) Z. Phys. Chem. 115, 337-364; Bjerrum (1924) Z. Phys. Chem. 108, 82-100] as applied to reactions at interfaces is used to interpret published data on the lipolysis of dinonanoyl phosphatidylcholine monolayers by pancreatic phospholipase A2. Reasonable quantitative agreement between theoretical and experimental results occurs when the reported effects of surface pressure on the amount of adsorbed enzyme are used togeth...

Retraction: Graphene-SnO2 nanocomposites decorated with quantum tunneling junctions: preparation strategies, microstructures and formation mechanism.

Science.gov (United States)

Simpson, Anna

2017-09-20

Retraction of 'Graphene-SnO 2 nanocomposites decorated with quantum tunneling junctions: preparation strategies, microstructures and formation mechanism' by Qingxiu Wang et al., Phys. Chem. Chem. Phys., 2014, 16, 19351-19357.

Raman spectroscopy of triolein under high pressures

Science.gov (United States)

Tefelski, D. B.; Jastrzębski, C.; Wierzbicki, M.; Siegoczyński, R. M.; Rostocki, A. J.; Wieja, K.; Kościesza, R.

2010-03-01

This article presents results of the high pressure Raman spectroscopy of triolein. Triolein, a triacylglyceride (TAG) of oleic acid, is an unsaturated fat, present in natural oils such as olive oil. As a basic food component and an energy storage molecule, it has considerable importance for food and fuel industries. To generate pressure in the experiment, we used a high-pressure cylindrical chamber with sapphire windows, presented in (R.M. Siegoczyński, R. Kościesza, D.B. Tefelski, and A. Kos, Molecular collapse - modification of the liquid structure induced by pressure in oleic acid, High Press. Res. 29 (2009), pp. 61-66). Pressure up to 750 MPa was applied. A Raman spectrometer in "macro"-configuration was employed. Raman spectroscopy provides information on changes of vibrational modes related to structural changes of triolein under pressure. Interesting changes in the triglyceride C‒H stretching region at 2650-3100 cm-1 were observed under high-pressures. Changes were also observed in the ester carbonyl (C˭ O) stretching region 1700-1780 cm-1 and the C‒C stretching region at 1050-1150 cm-1. The overall luminescence of the sample decreased under pressure, making it possible to set longer spectrum acquisition time and obtain more details of the spectrum. The registered changes suggest that the high-pressure solid phase of triolein is organized as β-polymorphic, as was reported in (C. Akita, T. Kawaguchi, and F. Kaneko, Structural study on polymorphism of cis-unsaturated triacylglycerol: Triolein, J. Phys. Chem. B 110 (2006), pp. 4346-4353; E. Da Silva and D. Rousseau, Molecular order and thermodynamics of the solid-liquid transition in triglycerides via Raman spectroscopy, Phys. Chem. Chem. Phys. 10 (2008), pp. 4606-4613) (with temperature-induced phase transitions). The research has shown that Raman spectroscopy in TAGs under pressure reveals useful information about its structural changes.

ChemPreview: an augmented reality-based molecular interface.

Science.gov (United States)

Zheng, Min; Waller, Mark P

2017-05-01

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

radEq Add-On Module for CFD Solver Loci-CHEM

Science.gov (United States)

McCloud, Peter

2013-01-01

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

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…

Dynamics of Electronically Excited Species in Gaseous and Condensed Phase

Science.gov (United States)

1989-12-01

evaluate the Jacobian J v we make use of the numerical algorithm developed by Stodden and Micha 16, extending it to the equations of motion in...field of the average potential V(Q). The set of equations, Eq. (57), has been recently derived by Stodden and Micha 17 by evaluating directly the...Swaminathan, C. D. Stodden , and D. A. Micha, J. Chem. Phys 99 5501 (1989). 6 R. A. Marcus, Chem. Phys. Lett. 7, 525 (1970); J. Chem. Phys. 54, 3935 (1971); 56

Correction: The effect of recombination under short-circuit conditions on the determination of charge transport properties in nanostructured photoelectrodes.

Science.gov (United States)

Villanueva-Cab, J; Anta, J A; Oskam, G

2016-05-28

Correction for 'The effect of recombination under short-circuit conditions on the determination of charge transport properties in nanostructured photoelectrodes' by J. Villanueva-Cab et al., Phys. Chem. Chem. Phys., 2016, 18, 2303-2308.

Using WRF-Chem to investigate the impact of night time nitrate radical chemistry and N2O5 heterogeneous chemistry on the chemical composition of the UK troposphere.

Science.gov (United States)

Archer-Nicholls, S.; Lowe, D.; Utembe, S.; McFiggans, G.

2012-04-01

of two flight periods: one during July 2010; the other during January 2011. We have run five model scenarios for both these periods: a base case, with standard emissions and chemistry; two scenarios with standard chemistry, but with halved and doubled NOx transport emissions respectively; and two scenarios with standard emissions, but one without N2O5 heterogeneous chemistry, and the other with the Cl- reaction pathway disabled. We will present results from the application of WRF-Chem to model the regional chemical composition of the atmosphere about the UK. Sensitivities to changing emission profiles and the impact of N2O5 heterogeneous chemistry will be discussed. Preliminary comparisons between model results and aircraft data will be shown. The strengths and weaknesses of our modelling approach, in particular the gains and drawbacks of using a fully coupled online model for use in this campaign, will be highlighted. The wider impacts of the processes investigated on the regional climate and air quality will be further discussed. Allan, B., et. al. (2000); J. Geophys. Res., 105, doi: 10.1046/j.1365-2370.2000.00208. Bertram, T. H., Thornton, J. A. (2009); Atmos. Chem. Phys., 9, 8351-8363, doi: 10.5194/acp-9-8351-2009 Grell, G., et. al. (2005); Atmos. Environ., 39, 6957- 6975. doi: 10.1016/j.atmosenv.2005.04.027 Topping, D., Lowe, D. & McFiggans, G. (2012); Geosci. Model Dev., 5, 1-13. doi:10.5194/gmd-5-1-2012 Watson, L., et. al. (2008); Atmos. Environ., 42, 7196- 7204, doi: 10.1016/j.atmosenv.2008.07.034 Zaveri, R. A., et. al. (2008); J. Geophys. Res., 113, doi:10.1029/2007JD008782

Searching Online Chemical Data Repositories via the ChemAgora Portal.

Science.gov (United States)

Zanzi, Antonella; Wittwehr, Clemens

2017-12-26

ChemAgora, a web application designed and developed in the context of the "Data Infrastructure for Chemical Safety Assessment" (diXa) project, provides search capabilities to chemical data from resources available online, enabling users to cross-reference their search results with both regulatory chemical information and public chemical databases. ChemAgora, through an on-the-fly search, informs whether a chemical is known or not in each of the external data sources and provides clikable links leading to the third-party web site pages containing the information. The original purpose of the ChemAgora application was to correlate studies stored in the diXa data warehouse with available chemical data. Since the end of the diXa project, ChemAgora has evolved into an independent portal, currently accessible directly through the ChemAgora home page, with improved search capabilities of online data sources.

Correction: Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities.

Science.gov (United States)

Belosludov, Rodion V; Rhoda, Hannah M; Zhdanov, Ravil K; Belosludov, Vladimir R; Kawazoe, Yoshiyuki; Nemykin, Victor N

2017-08-02

Correction for 'Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities' by Rodion V. Belosludov et al., Phys. Chem. Chem. Phys., 2016, 18, 13503-13518.

Res Publica objedinjajetsja s Sojuzom Otetshestva

Index Scriptorium Estoniae

2006-01-01

Res Publica ja Isamaaliidu liitumisel tekib uus erakond - Eesti Eest!. Ida-Viru Isamaaliidu ja Res Publica esimeeste Hans Pindre, Vladislav Ponjatovski ning Narva Res Publica endise liidri Nikolai Golubevi arvamused

DuraChem trademark - challenges and solutions

International Nuclear Information System (INIS)

Howard, I.S.; Bowan, B.W.; Kirshe, M.H.

1996-01-01

Vitrification of low-level ion exchange resins represents numerous challenges never before successfully accomplished. These challenges include (1) Feed material preparation and transfer, (2) Melter temperature and volume control, (3) Glass composition, stabilization, and control, and (4) Off-gas treatment and particulate capture. The DuraChem trademark team of Chem-Nuclear Systems, Inc. and GTS Duratek, Inc. began its journey in 1994 and is in the process of starting-up the first centralized vitrification facility for commercial ion-exchange and filtration media. This paper addresses each of the challenges and provides an update of this unique volume-reduction and stabilization technology

ChemSearch Journal: Submissions

African Journals Online (AJOL)

AFRICAN JOURNALS ONLINE (AJOL) · Journals · Advanced Search · USING ... SCOPE: ChemSearch Journal is a peer-reviewed journal that publishes ... Authors whose papers have been accepted for publication will be notified in writing. ... The literature cited must be discussed to show the relationships between the ...

The Another Assimilation System for WRF-Chem (AAS4WRF): a new mass-conserving emissions pre-processor for WRF-Chem regional modelling

Science.gov (United States)

Vara Vela, A. L.; Muñoz, A.; Lomas, A., Sr.; González, C. M.; Calderon, M. G.; Andrade, M. D. F.

2017-12-01

The Weather Research and Forecasting with Chemistry (WRF-Chem) community model have been widely used for the study of pollutants transport, formation of secondary pollutants, as well as for the assessment of air quality policies implementation. A key factor to improve the WRF-Chem air quality simulations over urban areas is the representation of anthropogenic emission sources. There are several tools that are available to assist users in creating their own emissions based on global emissions information (e.g. anthro_emiss, prep_chem_src); however, there is no single tool that will construct local emissions input datasets for any particular domain at this time. Because the official emissions pre-processor (emiss_v03) is designed to work with domains located over North America, this work presents the Another Assimilation System for WRF-Chem (AAS4WRF), a ncl based mass-conserving emissions pre-processor designed to create WRF-Chem ready emissions files from local inventories on a lat/lon projection. AAS4WRF is appropriate to scale emission rates from both surface and elevated sources, providing the users an alternative way to assimilate their emissions to WRF-Chem. Since it was successfully tested for the first time for the city of Lima, Peru in 2014 (managed by SENAMHI, the National Weather Service of the country), several studies on air quality modelling have applied this utility to convert their emissions to those required for WRF-Chem. Two case studies performed in the metropolitan areas of Sao Paulo and Manizales in Brazil and Colombia, respectively, are here presented in order to analyse the influence of using local or global emission inventories in the representation of regulated air pollutants such as O3 and PM2.5. Although AAS4WRF works with local emissions information at the moment, further work is being conducted to make it compatible with global/regional emissions data file format. The tool is freely available upon request to the corresponding author.

Immersion freezing by SnomaxTM particles: Comparison of results from different instruments

Science.gov (United States)

Wex, Heike; Stratmann, Frank; Rösch, Michael; Niedermeier, Dennis; Nilius, Björn; Möhler, Ottmar; Mitra, Subir K.; Koop, Thomas; Jantsch, Evelyn; Hiranuma, Naruki; Diehl, Karoline; Curtius, Joachim; Budke, Carsten; Boose, Yvonne; Augustin, Stefanie

2014-05-01

to work equally well, hence freezing by SnomaxTM can be considered to show no time dependence. Particularly data from LACIS and BINARY, i.e. from the "fastest" and "slowest" measurements, were found to agree very well. Acknowledgement: This work was done within the framework of the DFG funded Ice Nucleation research UnIT (INUIT, FOR 1525). Literature Budke et al. (2013), Investigation of Heterogeneous Ice Nucleation Using a Novel Optical Freezing Array, AIP Conference Proceedings, 1527, 949-951, doi: 10.1064/1.4803429. Bundke et al. (2008), The fast Ice Nucleus chamber FINCH, Atmos. Res. 90, 180-186. Chou et al. (2011), Ice nuclei properties within a Saharan dust event at the Jungfraujoch in the Swiss Alps, Atmos. Chem. Phys., 11, 4725-4738. Connolly, et al. (2009), Studies of heterogeneous freezing by three different desert dust samples, Atmos. Chem. Phys., 9, 2805-2824. Diehl et al. (2011), The Mainz vertical wind tunnel facility: A review of 25 years of laboratory experiments on cloud physics and chemistry. In: J.D. Pereira (Ed.), Wind tunnels: Aerodynamics, models, and experiments. Nova Science Publishers, Inc., Chapter 2. Diehl et al. (2009), Homogeneous freezing of single sulfuric and nitric acid solution drops levitated in an acoustic trap, Atm. Res., 94, 356-361, doi:10.1016/j.atmosres.2009.06.001. Hartmann et al. (2011), Homogeneous and heterogeneous ice nucleation at LACIS: Operating principle and theoretical studies, Atmos. Chem. Phys., 11, 1753-1767. Hartmann et al. (2013), Immersion freezing of ice nucleating active protein complexes, Atmos. Chem. Phys., 13, 5751-5766. Murray et al. (2012), Ice nucleation by particles immersed in supercooled cloud droplets, Chem. Soc. Rev., 41, 6519-6554. Niedermeier et al. (2014), A computationally-efficient description of heterogeneous freezing: A simplified version of the Soccer ball model, Geophys. Res. Lett., 10.1002/2013GL058684. Vali, G. (1971), Quantitative evaluation of experimental results on heterogeneous

Correction: General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.

Science.gov (United States)

Roch, Loïc M; Baldridge, Kim K

2018-02-07

Correction for 'General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory' by Loïc M. Roch and Kim K. Baldridge, Phys. Chem. Chem. Phys., 2017, 19, 26191-26200.

Hypoglycemic depression of RES function.

Science.gov (United States)

Buchanan, B J; Filkins, J P

1976-07-01

The intravascular removal rates of colloidal carbon and of biologically active endotoxin by the reticuloendothelial system (RES) were evaluated as a function of blood-glucose levels. There was a significant negative correlation of carbon clearance half time on blood glucose in both saline-treated and insulin-treated rats. Insulin hypoglycemia depressed RES carbon clearance with the maximal effect occurring at blood glucose values below 30 mg/dl. Insulin hypoglycemia also severely impaired the intravascular removal of endotoxin as evaluated by lethality bioassay in lead-sensitized rats. It is concluded that blood glucose may modulate RES phagocytic function and that the hypoglycemia of endotoxin shock may augment the shock state due to impairment of RES host defense clearance functions.

Res Publica kogub uut hoogu / Andres Jalak

Index Scriptorium Estoniae

Jalak, Andres, 1953-

2005-01-01

Kommenteerides Res Publica senise esimehe ja endise peaministri Juhan Partsi ning uueks esimeheks valitud Taavi Veskimäe kõnet Res Publica üldkogul, väljendab Res Publica fraktsiooni aseesimees usku, et Res Publica juhtimisel suudetakse 2007. aasta parlamendivalimistel taastada tulevikku suunatud mõtlemisega valitsus

XRD and UV-Vis diffuse reflectance analysis of CeO2–ZrO2 solid ...

Indian Academy of Sciences (India)

Unknown

Bera P, Patil K C, Jayaram V, Subbanna G N and Hegde M S 2000 J. Catal. 196 293. 11. Busca G 1999 Phys. Chem. Chem. Phys. 1 723. 12. Sugunan S and Varghese B 1998 Indian J. Chem. A37 806. 13. Yamaguchi T 1994 Catal. Today 20 199. 14. Aramendia M A, Borau V, Jimenez C, Marinas J M, Porras A and Urbano ...

AutoClickChem: click chemistry in silico.

Directory of Open Access Journals (Sweden)

Jacob D Durrant

Full Text Available Academic researchers and many in industry often lack the financial resources available to scientists working in "big pharma." High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turned to alternate methodologies. Virtual screening, for example, often substitutes for high-throughput screening, and click chemistry ensures that chemical synthesis is fast, cheap, and comparatively easy. Though both in silico screening and click chemistry seek to make drug discovery more feasible, it is not yet routine to couple these two methodologies. We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. As the compounds of these libraries are constructed according to the reactions of click chemistry, they can be easily synthesized for subsequent testing in biochemical assays. Additionally, in silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization. AutoClickChem is based on the pymolecule toolbox, a framework that may facilitate the development of future python-based programs that require the manipulation of molecular models. Both the pymolecule toolbox and AutoClickChem are released under the GNU General Public License version 3 and are available for download from http://autoclickchem.ucsd.edu.

AutoClickChem: click chemistry in silico.

Science.gov (United States)

Durrant, Jacob D; McCammon, J Andrew

2012-01-01

Academic researchers and many in industry often lack the financial resources available to scientists working in "big pharma." High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turned to alternate methodologies. Virtual screening, for example, often substitutes for high-throughput screening, and click chemistry ensures that chemical synthesis is fast, cheap, and comparatively easy. Though both in silico screening and click chemistry seek to make drug discovery more feasible, it is not yet routine to couple these two methodologies. We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. As the compounds of these libraries are constructed according to the reactions of click chemistry, they can be easily synthesized for subsequent testing in biochemical assays. Additionally, in silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization. AutoClickChem is based on the pymolecule toolbox, a framework that may facilitate the development of future python-based programs that require the manipulation of molecular models. Both the pymolecule toolbox and AutoClickChem are released under the GNU General Public License version 3 and are available for download from http://autoclickchem.ucsd.edu.

Environmental protection: Researches in National Inst. of Radiological Sciences

International Nuclear Information System (INIS)

Fuma, S.; Ban-nai, T.; Doi, M.; Fujimori, A.; Ishii, N.; Ishikawa, Y.; Kawaguchi, I.; Kubota, Y.; Maruyama, K.; Miyamoto, K.; Nakamori, T.; Takeda, H.; Watanabe, Y.; Yanagisawa, K.; Yasuda, T.; Yoshida, S.

2011-01-01

Some studies for radiological protection of the environment have been made at the National Inst. of Radiological Sciences (NIRS). Transfer of radionuclides and related elements has been investigated for dose estimation of non-human biota. A parameter database and radionuclide transfer models have been also developed for the Japanese environments. Dose (rate)-effect relationships for survival, growth and reproduction have been investigated in conifers, Arabidopsis, fungi, earthworms, springtails, algae, duckweeds, daphnia and medaka. Also genome-wide gene expression analysis has been carried out by high coverage expression profiling (HiCEP). Effects on aquatic microbial communities have been studied in experimental ecosystem models, i.e., microcosms. Some effects were detected at a dose rate of 1 Gy day -1 and were likely to arise from inter-species interactions. The results obtained at NIRS have been used in development of frameworks for environmental protection by some international bodies, and will contribute to environmental protection in Japan and other Asian countries. (authors)

Correction: Electronic structure of the boron fullerene B14 and its silicon derivatives B13Si+, B13Si- and B12Si2: a rationalization using a cylinder model.

Science.gov (United States)

Van Duong, Long; Nguyen, Minh Tho

2016-08-28

Correction for 'Electronic structure of the boron fullerene B 14 and its silicon derivatives B 13 Si + , B 13 Si - and B 12 Si 2 : a rationalization using a cylinder model' by Long Van Duong et al., Phys. Chem. Chem. Phys., 2016, 18, 17619-17626.

Comment on "An explanation for the charge on water's surface" by A. Gray-Weale and J. K. Beattie, Phys. Chem. Chem. Phys., 2009, 11, 10994

Czech Academy of Sciences Publication Activity Database

Vácha, Robert; Horinek, D.; Buchner, R.; Winter, B.; Jungwirth, Pavel

2010-01-01

Roč. 12, č. 42 (2010), s. 14362-14363 ISSN 1463-9076 Institutional research plan: CEZ:AV0Z40550506 Keywords : surface charge * water * dielectric decrement Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.454, year: 2010

Supersonic Jet Studies of Benzyl Alcohols: Minimum Energy Conformations and Torsional Motion

Science.gov (United States)

1990-05-13

New York: 1980. (46) Bernstein, E. R.; Law, K.; Schauer, M. J. Chem. Phys. 1984, 80, 207. (47) Hanzlik , R. P.; Schaefer , A. R.; Moon , J. B.; Judson , C...M. J. Am. Chem. Soc. 1987 , 109 , 4926 . -32- Table I. Conformations of substituted benzenes as established by laser jet spectroscopy. jY x 1 ortho T...Chem. Soc. 1987 , 109 , 3453. -29- (11) Breen, P. J.; Bernstein, E. R.; Seeman, J. I. J. Chem, Phys. 1987 , 87, 3269. (12) Breen, P. J.; Warren, J. A

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...

Microstructure analysis of chemically synthesized wurtzite-type CdS ...

Indian Academy of Sciences (India)

37, 4682 (1998). [12] O Z Angel and R L Morales, Phys. Rev. B 62, 13064 (2000). [13] S Wei and S B Zhang, Phys. Rev. B 62, 6944 (2000). [14] G Lin, J Zheng and R Xu, J. Phy. Chem. C 112, 7363 (2008). [15] N Bao, L Shen, T Takata, K Domen, A Gupta, K Yanagisawa and C A Grimes, J. Phys. Chem. C 111, 17527 (2007).

On the equivalence of LIST and DIIS methods for convergence acceleration

Energy Technology Data Exchange (ETDEWEB)

Garza, Alejandro J. [Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States); Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

2015-04-28

Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods [Wang et al., J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045 (2011)] and the general form of Pulay’s DIIS [Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)] with specific error vectors. Our results also explain the differences in performance among the various LIST methods.

Resonance Fluorescence of a Two-Level Atom Near a Metal Surface. II. Case of a Strong Driving Field,

Science.gov (United States)

1984-02-01

XYH thanks Prof. M. G. Raymer for a useful discussion. REFERENCES 1. X. Y. Huang, J. Lin and T. F. George, J. Chem. Phys., 80, 893 (1984). 2. X. Y...Mollow, Phys. Rev. A, 15, 1023 (1977). 12. J. L. Carlsten, A. Sz6ke and M. G. Raymer , Phys. Rev. A, 15, 1029 (1977). 13. H. Kuhn, J. Chem. Phys. 53, 101...Evanston, Illinois 60201 Austin, Texas 78712 Dr. Robert M. Hexter Dr. R. P. Van Duyne Department of Chemistry Chemistry Department University of Minnesota

Res Publica aps / Erkki Bahovski

Index Scriptorium Estoniae

Bahovski, Erkki, 1970-

2003-01-01

Autori sõnul tekitavad tänavatel ülesseatud postrid, kus peaminister Juhan Parts kutsub üles ütlema "jah" Euroopa Liidule, kummastust, sest ehkki on tegemist Res Publica kampaaniaga, on tavainimesel raske vahet teha valitsuse justkui neutraalse referendumikampaania ja Res Publica "jah"-kampaania vahel

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...

State resolved rotational excitation cross-sections and rates in H2 + H2 collisions

International Nuclear Information System (INIS)

Sultanov, Renat A.; Guster, Dennis

2006-01-01

Rotational transitions in molecular hydrogen collisions are computed. The two most recently developed potential energy surfaces for the H 2 -H 2 system are used from the following works: [A.I. Boothroyd, P.G. Martin, W.J. Keogh, M.J. Peterson, J. Chem. Phys., 116 (2002) 666; P. Diep, J.K. Johnson, J. Chem. Phys., 113 (2000) 3480; P. Diep, J.K. Johnson, J. Chem. Phys., 112 (2000) 4465]. Cross-sections for rotational transitions 00 → 20, 22, 40, 42, 44 and corresponding rate coefficients are calculated using a quantum-mechanical approach. Results are compared for a wide range of kinetic temperatures 300 K ≤ T≤ 3000 K

Correction: Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges.

Science.gov (United States)

Martínez-Araya, Jorge Ignacio; Grand, André; Glossman-Mitnik, Daniel

2016-01-28

Correction for 'Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges' by Jorge Ignacio Martínez-Araya et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c5cp03822g.

Fluorescence anisotropy of acridinedione dyes in glycerol: Prolate ...

Indian Academy of Sciences (India)

TECS

61 5083. 26. Srividya N, Ramamurthy P and Ramakrishnan V T. 1998 Spectrochim. Acta 54 245. 27. Venkatachalapathy B and Ramamurthy P 1999 Phys. Chem. Chem. Phys. 1 2223. 28. Indirapriyadharshini V K, Karunanithi P and Rama- murthy P 2001 Langmuir 17 4056. 29. Thiagarajan V, Selvaraju C, Padmamalar E J ...

On the use temperature parameterized rate coefficients in the estimation of non-equilibrium reaction rates

Science.gov (United States)

Shizgal, Bernie D.; Chikhaoui, Aziz

2006-06-01

The present paper considers a detailed analysis of the nonequilibrium effects for a model reactive system with the Chapman-Eskog (CE) solution of the Boltzmann equation as well as an explicit time dependent solution. The elastic cross sections employed are a hard sphere cross section and the Maxwell molecule cross section. Reactive cross sections which model reactions with and without activation energy are used. A detailed comparison is carried out with these solutions of the Boltzmann equation and the approximation introduced by Cukrowski and coworkers [J. Chem. Phys. 97 (1992) 9086; Chem. Phys. 89 (1992) 159; Physica A 188 (1992) 344; Chem. Phys. Lett. A 297 (1998) 402; Physica A 275 (2000) 134; Chem. Phys. Lett. 341 (2001) 585; Acta Phys. Polonica B 334 (2003) 3607.] based on the temperature of the reactive particles. We show that the Cukrowski approximation has limited applicability for the large class of reactive systems studied in this paper. The explicit time dependent solutions of the Boltzmann equation demonstrate that the CE approach is valid only for very slow reactions for which the corrections to the equilibrium rate coefficient are very small.

"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…

Characterization and H2-O2 reactivity of noble nano-metal tailored single wall nano-carbons

International Nuclear Information System (INIS)

K Kaneko; T Itoh; E Bekyarova; H Kanoh; S Utsumi; H Tanaka; M Yudasaka; S Iijima; S Iijima

2005-01-01

Full text of publication follows: Single wall carbon nano-tube (SWNT) and single wall carbon nano-horn (SWNH) have nano-spaces in their particles and the nano-spaces become open by oxidation. In particular, SWNH forms a unique colloidal structure which has micropores and meso-pores between the SWNH particles. Although non-treated SWNH colloids have quasi-one dimensional nano-pores [1], oxidized SWNH colloids have both of interstitial and internal nano-pores [2-5]. SWNH colloids show excellent supercritical methane storage ability [6], molecular sieving effect [7], and unique hydrogen adsorption characteristic [8]. Selective adsorptivity of SWNH colloids for H 2 and D 2 due to uncertainty principle of those molecules was shown [9-10]. As SWNH has no metallic impurities, we can study the effect of tailoring of metallic nano-particles on the surface activities of SWNH [11]. We tailored Pd or Pt nano-particles on SWNH and SWNH oxidized at 823 K (ox-SWNH) using poly[(2-oxo-pyrrolidine-1-yl)ethylene]. The oxidation of SWNH donates nano-scale windows to the single wall. The tailored metal amount was determined by TG analysis. TEM showed uniform dispersion of nano-metal particles of 2-3 nm in the diameter on SWNH. The nitrogen adsorption amount of SWNH oxidized decreases by tailoring, indicating that nano-particles are attached to the nano-scale windows. The electronic states of tailored metals were characterized by X-ray photoelectron spectroscopy. The surface activities of Pd tailored SWNH and ox-SWNH were examined for the reaction of hydrogen and oxygen near room temperature. The catalytic reactivities of Pd tailored SWNH and ox-SWNH were 4 times greater than that of Pd-dispersed activated carbon. The temperature dependence of the surface activity will be discussed with the relevance to the tube porosity. References [1] T. Ohba et al, J. Phys. Chem. In press. [2] S. Utsumi et al, J. Phys. Chem. In press. [3] C.- Min Yang, et al. Adv. Mater. In press. [4]C.M. Yang, J

Padenije Res Publica / Viktoria Jürmann

Index Scriptorium Estoniae

Jürmann, Viktoria

2005-01-01

Res Publica üks rajajatest, Rein Taagepera, lahkus parteist, süüdistades erakonda paremtsentristlikust maailmavaatest loobumises. Res Publica Riigikogu fraktsioon tahab avaldada umbusaldust haridus- ja teadusminister Mailis Repsile

Lõhe Res Publicas / Eve Heinla

Index Scriptorium Estoniae

Heinla, Eve, 1966-

2005-01-01

Tallinna linnapea Tõnis Palts on vastu Tallinna volikogu Res Publica fraktsiooni esimehe Toomas Tautsi abikaasa Kristina Tautsi tööleasumisele Lääne-Tallinna keskhaigla haldusjuhina. T. Paltsi kirjast Res Publica Tallinna piirkonna juhatusele. Lisa: Kuidas lahvatas pealinna võimutüli. Kommenteerivad: Maret Maripuu, Tõnis Palts, Vladimir Maslov

10 teesi Res Publica valitsemisprogrammist aastani 2007

Index Scriptorium Estoniae

2004-01-01

Ilmunud ka: Ottshjot narodu Estonii. Res Publica 2003, 2004, lk. 4-5, 8-9. Res Publica valitsemisprogrammi lubadustest ja täitmisest. Vt. lk. 8-9 Res Publica ministrite olulisemad tegevused 2004. aastal - lühiülevaate teevad Ken-Marti Vaher, Taavi Veskimägi, Marko Pomerants, Toivo Maimets

How Much Weaker Are the Effects of Cations than Those of Anions?

DEFF Research Database (Denmark)

Morita, Takeshi; Westh, Peter; Nishikawa, Keilo

2014-01-01

We characterized the effects of K+ and Cs+ ions on the molecular organization of H2O by the 1-propanol probing methodology, previously developed by us (Phys. Chem. Chem. Phys. 2013, 15, 14548). The results indicated that both ions belong to the class of “hydration center”, which is hydrated by 4...

Isamaaliidu ühinemisjutt ajas Res Publica keema / Toomas Sildam

Index Scriptorium Estoniae

Sildam, Toomas, 1961-

2005-01-01

Ilmunud ka: Postimees : na russkom jazõke 14. nov., lk 3. Isamaaliidu esimehe Tõnis Lukase ettepanekut Isamaaliidu ja Res Publica ühinemiseks pooldavad ka Res Publica eestseisuse liikmed Juhan Parts ja Tõnis Palts, kuid Res Publica esimehe Taavi Veskimäe kinnitusel läheb Res Publica 2007. aasta parlamendivalimistele vastu iseseisvalt. Lisa: Isamaaliit ja Res Publica

Early Warning: Brought to you by the DoD Chem-Bio Defense Program

Science.gov (United States)

Security Robots Lasers RSS Feed Early Warning: Brought to you by the DoD Chem-Bio Defense Program help warfighters prevent, protect against, respond to or recover from chem-bio threats and effects . Hassell said he and his team don't monitor the world for chem-bio threats, they develop the tools that

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

NARCIS (Netherlands)

McGuire, R.; Verhoeven, S.; Vass, M.; Vriend, G.; Esch, I.J. de; Lusher, S.J.; Leurs, R.; Ridder, L.; Kooistra, A.J.; Ritschel, T.; Graaf, C. de

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

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

NARCIS (Netherlands)

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, C.

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

Thermal Decomposition Mechanisms of Alkylimidazolium Ionic Liquids with CN-containing Anions

Science.gov (United States)

2014-11-01

S. P., Heintz, A., Corfield, J.-A., Deyko, A., Lovelock , K. R. J., Licence, P. and Jones, R. G. Journal of Physical Chemistry B, 2008, 112, 11734...Jones, R. G., Licence, P., Lovelock , K. R. J., Satterly, C. J. and Villar-Garcia, I. J. Phys. Chem. Chem. Phys., 2007, 9, 982-990. (45) Holloczki

Miks Res Publica kaotas / Juhan Parts

Index Scriptorium Estoniae

Parts, Juhan, 1966-

2004-01-01

Ilmunud ka: Severnoje Poberezhje, 29. juuni 2004, lk. 2; Koit, 29. juuni 2004, lk. 6. Europarlamendi valimiste tulemused erakonnale Res Publica. Juhan Partsi kõne 26. juunil Pärnus toimunud Res Publica volikogul. Lühendatult

Communication: The absolute shielding scales of oxygen and sulfur revisited

Energy Technology Data Exchange (ETDEWEB)

Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Ruud, Kenneth, E-mail: kenneth.ruud@uit.no [Centre for Theoretical and Computational Chemistry, University of Tromsø — The Arctic University of Norway, N-9037 Tromsø (Norway); Gauss, Jürgen [Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz (Germany)

2015-03-07

We present an updated semi-experimental absolute shielding scale for the {sup 17}O and {sup 33}S nuclei. These new shielding scales are based on accurate rotational microwave data for the spin–rotation constants of H{sub 2}{sup 17}O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)], C{sup 17}O [Cazzoli et al., Phys. Chem. Chem. Phys. 4, 3575 (2002)], and H{sub 2}{sup 33}S [Helgaker et al., J. Chem. Phys. 139, 244308 (2013)] corrected both for vibrational and temperature effects estimated at the CCSD(T) level of theory as well as for the relativistic corrections to the relation between the spin–rotation constant and the absolute shielding constant. Our best estimate for the oxygen shielding constants of H{sub 2}{sup 17}O is 328.4(3) ppm and for C{sup 17}O −59.05(59) ppm. The relativistic correction for the sulfur shielding of H{sub 2}{sup 33}S amounts to 3.3%, and the new sulfur shielding constant for this molecule is 742.9(4.6) ppm.

Res Publica otsib kandepinda / Mirko Ojakivi

Index Scriptorium Estoniae

Ojakivi, Mirko

2004-01-01

Res Publica peasekretäri Ott Lumi sõnul on erakond teinud tõsised järeldused Euroopa Parlamendi valimiste tulemusest. Res Publica parlamendifraktsiooni väljasõidul pidas kriitilise kõne erakonna esimees Juhan Parts

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)

ChemAND - a system health monitor for plant chemistry

International Nuclear Information System (INIS)

Turner, C.W.; Mitchell, G.R.; Tosello, G.; Balakrishnan, P.V.; McKay, G.; Thompson, M.; Dundar, Y.; Bergeron, M.; Laporte, R.

2001-01-01

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)

ChemAND - a system health monitor for plant chemistry

International Nuclear Information System (INIS)

Turner, C.W.; Mitchel, G.R.; Tosello, G.; Balakrishnan, P.V.; McKay, G.; Thompson, M.; Dundar, Y.; Bergeron, M.; Laporte, R.

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)

In medias res

DEFF Research Database (Denmark)

Foote, Jonathan

2017-01-01

nor does he begin the Trojan War ab ovo (with the egg) but always he hurries to the action and snatches the listener in medias res (into the middle of things)      Horace, Ars Poetica 145–147 Good epic poets do not commence their tale from the beginning—ab ovo (with the egg)—as Horace states......, but rather descend in medias res (into the middle of things), a reference to the Illiad opening already many years into the Trojan War. Perhaps this sentiment of plunging into the middle of action was felt by researchers in 1976 when, upon the walls of the San Lorenzo New Sacristy in Florence, they uncovered...

Teoria Crítica e democracia deliberativa: diálogos instáveis

Directory of Open Access Journals (Sweden)

Ricardo Fabrino Mendonça

2013-06-01

Full Text Available Este artigo discute a relação entre as abordagens deliberacionistas de democracia e a Teoria Crítica. Para tanto, apresentam-se três argumentos que sugerem uma dissociação entre os dois corpos teóricos: 1 A deliberação reforça quadros de dominação existentes; 2 A deliberação conformou-se às instituições liberais em voga; e 3 A guinada empírica dos estudos deliberativos aproximaram-nos da teoria tradicional. A partir desses argumentos, o texto ressalta a existência de um diálogo instável entre a abordagem deliberativa e o legado frankfurtiano.

Exploring Physics with Computer Animation and PhysGL

Science.gov (United States)

Bensky, T. J.

2016-10-01

This book shows how the web-based PhysGL programming environment (http://physgl.org) can be used to teach and learn elementary mechanics (physics) using simple coding exercises. The book's theme is that the lessons encountered in such a course can be used to generate physics-based animations, providing students with compelling and self-made visuals to aid their learning. Topics presented are parallel to those found in a traditional physics text, making for straightforward integration into a typical lecture-based physics course. Users will appreciate the ease at which compelling OpenGL-based graphics and animations can be produced using PhysGL, as well as its clean, simple language constructs. The author argues that coding should be a standard part of lower-division STEM courses, and provides many anecdotal experiences and observations, that include observed benefits of the coding work.

Chem/bio sensing with non-classical light and integrated photonics.

Science.gov (United States)

Haas, J; Schwartz, M; Rengstl, U; Jetter, M; Michler, P; Mizaikoff, B

2018-01-29

Modern quantum technology currently experiences extensive advances in applicability in communications, cryptography, computing, metrology and lithography. Harnessing this technology platform for chem/bio sensing scenarios is an appealing opportunity enabling ultra-sensitive detection schemes. This is further facilliated by the progress in fabrication, miniaturization and integration of visible and infrared quantum photonics. Especially, the combination of efficient single-photon sources together with waveguiding/sensing structures, serving as active optical transducer, as well as advanced detector materials is promising integrated quantum photonic chem/bio sensors. Besides the intrinsic molecular selectivity and non-destructive character of visible and infrared light based sensing schemes, chem/bio sensors taking advantage of non-classical light sources promise sensitivities beyond the standard quantum limit. In the present review, recent achievements towards on-chip chem/bio quantum photonic sensing platforms based on N00N states are discussed along with appropriate recognition chemistries, facilitating the detection of relevant (bio)analytes at ultra-trace concentration levels. After evaluating recent developments in this field, a perspective for a potentially promising sensor testbed is discussed for reaching integrated quantum sensing with two fiber-coupled GaAs chips together with semiconductor quantum dots serving as single-photon sources.

RES: Regularized Stochastic BFGS Algorithm

Science.gov (United States)

Mokhtari, Aryan; Ribeiro, Alejandro

2014-12-01

RES, a regularized stochastic version of the Broyden-Fletcher-Goldfarb-Shanno (BFGS) quasi-Newton method is proposed to solve convex optimization problems with stochastic objectives. The use of stochastic gradient descent algorithms is widespread, but the number of iterations required to approximate optimal arguments can be prohibitive in high dimensional problems. Application of second order methods, on the other hand, is impracticable because computation of objective function Hessian inverses incurs excessive computational cost. BFGS modifies gradient descent by introducing a Hessian approximation matrix computed from finite gradient differences. RES utilizes stochastic gradients in lieu of deterministic gradients for both, the determination of descent directions and the approximation of the objective function's curvature. Since stochastic gradients can be computed at manageable computational cost RES is realizable and retains the convergence rate advantages of its deterministic counterparts. Convergence results show that lower and upper bounds on the Hessian egeinvalues of the sample functions are sufficient to guarantee convergence to optimal arguments. Numerical experiments showcase reductions in convergence time relative to stochastic gradient descent algorithms and non-regularized stochastic versions of BFGS. An application of RES to the implementation of support vector machines is developed.

Calculation of Kinetic Data for Processes Leading to UV Signatures

Science.gov (United States)

1989-03-31

Jv we make use of the numerical algorithm developed by Stodden and Micha 17, extending it to the equations of motion in curvilinear coordinates. To be...in the field of the average potential V(Q). The set of equations (4.13’) have been recently derived by Stodden and Michat 5 in a more tedious.way by...B. Bloom, J. Chem. Phys. 83, 5703 (1985) 5 P. K. Swamninathan, C. D. Stodden , and D. A. Micha, J. Chem. Phys., in press (1989). 6 R. A. Marcus, Chem

Kes tegelikult lõid Res Publica? / Valeri Kalabugin

Index Scriptorium Estoniae

Kalabugin, Valeri

2005-01-01

Enne erakonnaks kuulutamist oli Res Publica Eesti iseseisvust ja demokraatiat taotlev ühendus, kuhu on kuulunud mitmed poliitika- ning ühiskonnategelased. Vt. samas: Ühendus Res Publica avaldus. Küsimustele vastavad Res Publica avalike suhete juht Riina Vändre, Riigikogu liige Mart Nutt, ajakirjanik Toomas Kümmel

A Brief Survey of the Mosquitoes of South Sulawesi, Indonesia, with Special Reference to the Identity of ’Anopheles barbirostris’ (Diptera: Culicidae) from the Margolembo Area

Science.gov (United States)

1977-06-20

mosquitoes hitherto recorded from Sulawesi and adjacent islands is presented. The prevalence of malaria and filariasis in transmigration villages of...East Indian mosquitoes. Bull. Ent. Res. 25: 501-19, illus. 1939. Notes on Dutch East- Indian mosquitoes. Tij&hr. Ent. 82: 91-113, illus. Brug, S...Macdonald, W. W. 1957. Malaysian parasites. XVI. An interim review of the non-anopheline mosquitoes of Malaya. Stud. Inst. Med. Res., Malaya 28: l-34

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

Science.gov (United States)

de Poorter, Cédric; Baertsoen, Kevin; Lannoy, Vincent; Parmentier, Marc; Springael, Jean-Yves

2013-01-01

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.

Watching Conformations of Biomolecules: a Microwave Spectroscopy Approach

Science.gov (United States)

Lopez, J. C.

2011-06-01

The combination of laser ablation with Fourier transform microwave spectroscopy in supersonic jets (LA-MB-FTMW) has made possible the gas-phase study of solid biomolecules with high melting points. In the experiment, solids are efficiently vaporized by a high-energy laser pulse, supersonically expanded into a evacuated Fabry-Perot cavity and characterised by their rotational spectra. Recent improvements such as the use of picosecond pulse lasers, new ablation nozzles and the extension of the range of the spectrometers to low frequecy have notably increased the sensitivity of our experimental setup. To date different α-, β- and γ-amino acids have been studied using this technique, making possible the characterization of their preferred conformations and gaining insight in the role of intramolecular interactions. Even in conformationally challenging systems the different rotamers of such biomolecules can be identified by rotational spectroscopy as can be illustrated by the assignment of six low-energy conformers in cysteine and aspartic acid, seven in serine and threonine,^a and nine in γ-amino butyric acid (GABA). In all cases the low-energy conformers have been conclusive identified from their experimental rotational and 14N quadrupole coupling constants. The spectra of neurotransmitters and of the nucleic acid bases uracil, thymine, cytosine and guanine have also been studied and their preferred conformers or tautomeric forms determined. The complexes between amino acids and nucleic acid bases with water have also been investigated to obtain information on the possible changes induced in the conformational or tautomeric preferences by the addition of solvent molecules. J. L. Alonso, C. Pérez, M. E. Sanz, J. C. López, S. Blanco, Phys. Chem. Chem. Phys. 11, 617-627 (2009) and references therein M. E. Sanz, J. C. López, J. L. Alonso, Phys. Chem. Chem. Phys., 12, 3573-3578 (2010) S. Blanco, J. C. López, S. Mata and J. L. Alonso, Angew. Chem. Int. Ed. 49, 9187

Synthesis, crystal structure, thermal analysis and dielectric ...

Indian Academy of Sciences (India)

[13] Perry C H and Lowdes R P 1969 J. Chem. Phys. 51 3648. [14] Sheldrick G M 1997 SHELXS9, Program for the Refinement of Crystal Structures (Germany: University of Gottingen). [15] Loukil M, Kabadou A, Salles Ph and Ben Salah A 2004 Chem. Phys. 300 247. [16] Rolies M M and De Ranter C J 1978 Acta Crystallogr.

Exploring the Structure of Nitrogen-Rich Ionic Liquids and Their Binding to the Surface of Oxide-Free Boron Nanoparticles

Science.gov (United States)

2013-01-29

results have to be interpreted with caution. Lovelock et al.61 have shown that clean surfaces can be obtained by sputtering for the [CnC1Im][Tf2N] IL...Licence, P. Langmuir 2006, 22, 9386−9392. (58) Hurisso, B. B.; Lovelock , K. R.; Licence, P. Phys. Chem. Chem. Phys. 2011, 13, 17737−48. (59) Zhang, H.; Cui...H. Langmuir 2009, 25, 2604−2612. (60) Zhang, Q.; Ma, X.; Liu, S.; Yang, B.; Lu, L.; He, Y.; Deng, Y. J. Mater. Chem. 2011, 21, 6864. (61) Lovelock , K

ChemTS: an efficient python library for de novo molecular generation

Science.gov (United States)

Yang, Xiufeng; Zhang, Jinzhe; Yoshizoe, Kazuki; Terayama, Kei; Tsuda, Koji

2017-12-01

Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network models such as variational autoencoders and recurrent neural networks (RNNs) are shown to be effective in de novo design of molecules without any predetermined fragments. This paper presents a novel Python library ChemTS that explores the chemical space by combining Monte Carlo tree search and an RNN. In a benchmarking problem of optimizing the octanol-water partition coefficient and synthesizability, our algorithm showed superior efficiency in finding high-scoring molecules. ChemTS is available at https://github.com/tsudalab/ChemTS.

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.

High energy asymptotics of the scattering amplitude for the ...

Indian Academy of Sciences (India)

R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

Keywords. Scattering matrix; asymptotic expansion; high energy; diagonal singula- ..... (see subsection 2 of § 3) with functions of the generator of dilations. A = 1. 2 d ..... ness in quantum scattering theory, Ann. Inst. Henri Poincaré, Phys. Théor.

Mida ootame Res Publica poliitikutelt? / Andreas Kaju

Index Scriptorium Estoniae

Kaju, Andreas

2003-01-01

Res Publica Juventus on piirkondadele saadetud küsitlustega otsinud vastuseid mitmetele probleemidele. Eesmärk Res Publica poliitilise käitumise raamide määramine. Tabel: Juventuse küsimused piirkondadele

Effect of different temperature regimes on the chlorophyll a concentration in four species of Antarctic macroalgae

Digital Repository Service at National Institute of Oceanography (India)

Dhargalkar, V.K.

th Symp. on Polar Biology, Nat. Inst. Pf Polar Research. Tokyo. Mem. natn. lnst. polar Res. Tokyo(Spec.Issue).32: l12-116. Papenfuss, G. F. 1964. Catalogue and bibliography of Antarctic and sub- antarctic benthic marine algae. Am. Geophys. Union...

Rahvaliit likvideerib Res Publica veeuputust / Janno Reiljan

Index Scriptorium Estoniae

Reiljan, Janno, 1951-2018

2005-01-01

Ilmunud ka: Molodjozh Estonii 1. august lk. 5. Selgitused Res Publica esimehe Taavi Veskimägi artiklile 25. juuli Postimehes "Pärast meid tulgu või veeuputus". Res Publica ja Rahvaliidu poliitika võrdlus

Rein Taagepera lahkub Res Publicast / Kristjan Roos

Index Scriptorium Estoniae

Roos, Kristjan, 1978-

2005-01-01

Res Publica asutaja Rein Taagepera, Jaan Einasto, Mare Taagepera ja Lauri Aaspõllu lahkuvad Res Publicast, kuna erakond on nende väitel muutunud paremtsentrist paremäärmuslikuks. Vt. samas: Erakonnad hoiavad uksed valla

FastChem: An ultra-fast equilibrium chemistry

Science.gov (United States)

Kitzmann, Daniel; Stock, Joachim

2018-04-01

FastChem is an equilibrium chemistry code that calculates the chemical composition of the gas phase for given temperatures and pressures. Written in C++, it is based on a semi-analytic approach, and is optimized for extremely fast and accurate calculations.

Res Publica esitas avalduse kaposse / Virkko Lepassalu

Index Scriptorium Estoniae

Lepassalu, Virkko, 1971-

2003-01-01

Kaposse jõudis Res Publica avaldus, milles palutakse uurida erakonda seadusvastaselt anonüümselt sponsoreerima kutsuva kirja tagamaid. Vt. ka Äripäev 19. veebruar lk. 6 "Kapo ei alustanud Res Publica avalduse peale kriminaalmenetlust"

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.

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

ChemProt-2.0 (http://www.cbs.dtu.dk/services/ChemProt-2.0) is a public available compilation of multiple chemical-protein annotation resources integrated with diseases and clinical outcomes information. The database has been updated to > 1.15 million compounds with 5.32 millions bioactivity measu...

Fixed node diffusion Monte Carlo using a genetic algorithm: a study of the CO-(4)He(N) complex, N = 1…10.

Science.gov (United States)

Ramilowski, Jordan A; Farrelly, David

2012-06-14

The diffusion Monte Carlo (DMC) method is a widely used algorithm for computing both ground and excited states of many-particle systems; for states without nodes the algorithm is numerically exact. In the presence of nodes approximations must be introduced, for example, the fixed-node approximation. Recently we have developed a genetic algorithm (GA) based approach which allows the computation of nodal surfaces on-the-fly [Ramilowski and Farrelly, Phys. Chem. Chem. Phys., 2010, 12, 12450]. Here GA-DMC is applied to the computation of rovibrational states of CO-(4)He(N) complexes with N≤ 10. These complexes have been the subject of recent high resolution microwave and millimeter-wave studies which traced the onset of microscopic superfluidity in a doped (4)He droplet, one atom at a time, up to N = 10 [Surin et al., Phys. Rev. Lett., 2008, 101, 233401; Raston et al., Phys. Chem. Chem. Phys., 2010, 12, 8260]. The frequencies of the a-type (microwave) series, which correlate with end-over-end rotation in the CO-(4)He dimer, decrease from N = 1 to 3 and then smoothly increase. This signifies the transition from a molecular complex to a quantum solvated system. The frequencies of the b-type (millimeter-wave) series, which evolves from free rotation of the rigid CO molecule, initially increase from N = 0 to N∼ 6 before starting to decrease with increasing N. An interesting feature of the b-type series, originally observed in the high resolution infra-red (IR) experiments of Tang and McKellar [J. Chem. Phys., 2003, 119, 754] is that, for N = 7, two lines are observed. The GA-DMC algorithm is found to be in good agreement with experimental results and possibly detects the small (∼0.7 cm(-1)) splitting in the b-series line at N = 7. Advantages and disadvantages of GA-DMC are discussed.

Afrique : ressources minières, environnement et gouvernance ...

International Development Research Centre (IDRC) Digital Library (Canada)

25 janv. 2011 ... ils regorgent de richesses inouïes », assure Bonnie Campbell, directrice du Groupe de recherche sur les activités minières en Afrique (GRAMA) et titulaire de la Chaire C.-A. Poissant de recherche sur la gouvernance et l'aide au développement, faisant référence aux ressources minières et pétrolières dont ...

Analysis of photon count data from single-molecule fluorescence experiments

Science.gov (United States)

Burzykowski, T.; Szubiakowski, J.; Rydén, T.

2003-03-01

We consider single-molecule fluorescence experiments with data in the form of counts of photons registered over multiple time-intervals. Based on the observation schemes, linking back to works by Dehmelt [Bull. Am. Phys. Soc. 20 (1975) 60] and Cook and Kimble [Phys. Rev. Lett. 54 (1985) 1023], we propose an analytical approach to the data based on the theory of Markov-modulated Poisson processes (MMPP). In particular, we consider maximum-likelihood estimation. The method is illustrated using a real-life dataset. Additionally, the properties of the proposed method are investigated through simulations and compared to two other approaches developed by Yip et al. [J. Phys. Chem. A 102 (1998) 7564] and Molski [Chem. Phys. Lett. 324 (2000) 301].

Fulltext PDF

Indian Academy of Sciences (India)

TECS

(a) Gearheart L A, Somoza M M, Rivers W E, Mur- phy C J, Coleman R S and Berg M A 2003 J. Am. Chem. Soc. 125 11812; (b) Brauns E B, Madaras M. L, Coleman R S and Berg M A 2002 Phys. Rev. Lett. 88 158101-1-4. 19. Frauchiger L, Shirota H, Uhrich K E and Castner E. W Jr 2002 J. Phys. Chem. B106 7463. 20.

Excess molar volumes and viscosities of binary mixtures of some ...

Indian Academy of Sciences (India)

Unknown

... H T S, Aralaguppi M I and. Hansen K C 1994 J. Chem. Eng. Data 39 251. 43. Pal A and Kumar H 2001 Fluid Phase Equilibria 181 17. 44. Reed T M III and Taylor T E 1959 J. Phys. Chem. 63 58. 45. Meyer R, Meyer J, Metzer J and Peneloux A 1971 J. Chim. Phys. 68 406. 46. Palepu R, Oliver J and Mackinnon B 1985 Can.

NSSEFF COMPUTATIONAL AND THEORETICAL DESIGN OF PHOTO AND MECHANORESPONSIVE MOLECULAR DEVICES

Science.gov (United States)

2016-11-10

piston ). Once we discovered reactions in this way, we realized that the reactions could then be studied with...Cluster Singles and Doubles via Tensor Hypercontraction: THC-CC2," J. Chem. Phys. 138, 124111 (2013). 26. E.G. Hohenstein, S.I.L. Kokkila, R.M...Singles and Doubles via Orbital-Weighted Least-Squares Tensor Hypercontraction," J. Chem. Phys. 140, 181102 (2014). 29. R.M. Parrish, E.G.

Exploring the High-Pressure Behavior of PETN: A Combined Quantum Mechanical and Experimental Study

Science.gov (United States)

2006-11-01

calculations to explore the hypothesized compression-induced polymorphic phase transition [Gruzdkov 2004]. The initial crystal in these Figure 4...Scuseria, G.E., and Chabalowski, C.F. 2004: An ab Initio Study of Solid Nitromethane, HMX , RDX , and CL20: Successes and Failures of DFT. J. Phys. Chem... RDX , HMX , HNIW, and PETN Crystals. J. Phys. Chem. B, 103, 6783. Trotter, J., 1963: Bond lengths and angles in Pentaerythritol Tetranitrate. Acta

Symposium on Molecular Spectroscopy (39th) Held in Columbus, Ohio on 11-15 Jun 84.

Science.gov (United States)

1984-06-15

02139; R. BACIS, and S. CHURASSY, Laboratoire de Spectrometrie lonique et Moleculaire, Universit Claude Bernard (Lvon 1), 69622 Villeurbanne, France. r...Spectrometrie * lonique et Moleculaire, Universite Claude Bernard -Lyon I, 69622 Villeurbanne, - France; C. LINTON, Department of Physics, University of New...National Bureau of Standards. 3. S. Muenter and W. Klemperer, J. Chem. Phys. 52, 6033 (1970). 20. K. Hindermann and C. D. Cornwell , J. Chem. Ph-ys. 48

Res Publica soolo rikkus tavasid / Kai Kalamees

Index Scriptorium Estoniae

Kalamees, Kai

2005-01-01

Riigikogu aseesimeheks valiti Res Publica liige Taavi Veskimägi, nüüd on Riigikogu juhatuses kaks ühe partei liiget. Riigikogu aseesimeheks tagasi valitud Toomas Vareki hinnangul näitab see samm nii Res Publica kogenematust kui ka Eesti poliitilise kultuuri kehva taset

Characterization of Acremonium and Isaria ice nuclei

Science.gov (United States)

Pummer, Bernhard G.; Pöschl, Ulrich; Fröhlich-Nowoisky, Janine

2014-05-01

.J. et al. (2013) Atmos. Chem. Phys. 13, 6151-6164 Iannone R. et al. (2011) Atmos. Chem. Phys. 11, 1191-1201 Jayaweera K. and Flanagan P. (1982) Geophys. Res. Lett. 9, 94-97 Kieft T.L. and Ruscetti T. (1990) J. Bacteriol. 172, 3519-3523 Morris C.E. et al. (2013) Atmos. Chem. Phys. 13, 4223-4233 Pouleur S. et al. (1992) Appl. Environ. Microbiol. 58, 2960-2964 Pummer B. et al. (2013) Biogeosci. 10, 8083-8091 Tsumuki H. et al. (1995) Ann. Phytopathol. Soc. Jpn. 61, 334-339

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

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.

Hydrogen adsorption strength and sites in the metal organic framework MOF5: Comparing experiment and model calculations

Science.gov (United States)

Mulder, F. M.; Dingemans, T. J.; Schimmel, H. G.; Ramirez-Cuesta, A. J.; Kearley, G. J.

2008-07-01

Hydrogen adsorption in porous, high surface area, and stable metal organic frameworks (MOF's) appears a novel route towards hydrogen storage materials [N.L. Rosi, J. Eckert, M. Eddaoudi, D.T. Vodak, J. Kim, M. O'Keeffe, O.M. Yaghi, Science 300 (2003) 1127; J.L.C. Rowsell, A.R. Millward, K. Sung Park, O.M. Yaghi, J. Am. Chem. Soc. 126 (2004) 5666; G. Ferey, M. Latroche, C. Serre, F. Millange, T. Loiseau, A. Percheron-Guegan, Chem. Commun. (2003) 2976; T. Loiseau, C. Serre, C. Huguenard, G. Fink, F. Taulelle, M. Henry, T. Bataille, G. Férey, Chem. Eur. J. 10 (2004) 1373]. A prerequisite for such materials is sufficient adsorption interaction strength for hydrogen adsorbed on the adsorption sites of the material because this facilitates successful operation under moderate temperature and pressure conditions. Here we report detailed information on the geometry of the hydrogen adsorption sites, based on the analysis of inelastic neutron spectroscopy (INS). The adsorption energies for the metal organic framework MOF5 equal about 800 K for part of the different sites, which is significantly higher than for nanoporous carbon materials (˜550 K) [H.G. Schimmel, G.J. Kearley, M.G. Nijkamp, C.T. Visser, K.P. de Jong, F.M. Mulder, Chem. Eur. J. 9 (2003) 4764], and is in agreement with what is found in first principles calculations [T. Sagara, J. Klassen, E. Ganz, J. Chem. Phys. 121 (2004) 12543; F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113]. Assignments of the INS spectra is realized using comparison with independently published model calculations [F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113] and structural data [T. Yildirim, M.R. Hartman, Phys. Rev. Lett. 95 (2005) 215504].

I:\\AA-TYPESET\\CHEM\\2005\\Van Es.vp

African Journals Online (AJOL)

NJD

aDepartment of Biochemistry and Microbiology, Cook College, Rutgers The State University of New Jersey, 08903-0231, USA. .... 4 formation is expected to transfer to the more basic nitrogen of ...... Jouannetaud, French Patent (2000). Chem.

The purifying bridge of Res Publica / Rein Taagepera

Index Scriptorium Estoniae

Taagepera, Rein, 1933-

2004-01-01

Res Publica edust Eesti poliitilisel maastikul. Autor käsitleb Res Publicat kui puhastava toimega ja silla funktsiooni täitvat parteid, mis üritab siduda tervikuks Keskerakonna ja Reformierakonna seisukohad

Res Publica meelitab valla- ja linnajuhte / Henrik Roonemaa

Index Scriptorium Estoniae

Roonemaa, Henrik

2001-01-01

Valitsusliidu regionaalpoliitikas pettunud 30 omavalitsusjuhti on astunud ühenduse Res Publica liikmeks, lootes selle põhjal tekkiva partei abil kohaliku ja riigivõimu taas omavahel suhtlema panna. Vt. samas Res Publica liikmetest omavalitsusjuhid

Thermodynamics of Supercooled and Glassy Water

Science.gov (United States)

Debenedetti, Pablo G.

1998-03-01

The behavior of metastable water at low temperatures is unusual. The isothermal compressibility, the isobaric heat capacity, and the magnitude of the thermal expansion coefficient increase sharply upon supercooling, and structural relaxation becomes extremely sluggish at temperatures far above the glass transition(Angell, C.A., Annu. Rev. Phys. Chem., 34, 593, 1983)(Debenedetti, P.G., Metastable Liquids. Concepts and Principles, Princeton University Press, 1996). Water has two distinct glassy phases, low- and high-density amorphous ice (LDA, HDA). The transition between LDA and HDA is accompanied by sharp volume and enthalpy changes, and appears to be first-order(Mishima, O., L.D.Calvert, and E. Whalley, Nature, 314, 76, 1985)(Mishima, O., J. Chem. Phys., 100, 5910, 1994). The understanding of these observations in terms of an underlying global phase behavior remains incomplete(Speedy, R.J., J. Phys. Chem., 86, 982, 1982)(Poole, P.H., F. Sciortino, U. Essman, and H.E. Stanley, Nature, 360, 324, 1992)(Sastry, S., P.G. Debenedetti, F. Sciortino, and H.E. Stanley, Phys. Rev. E, 53, 6144, 1996)(Tanaka, H., Nature, 380, 328, 1996)(Xie, Y., K.F. Ludwig, G. Morales, D.E. Hare, and C.M. Sorensen, Phys. Rev. Lett., 71, 2050, 1993). Microscopic theories and computer simulations suggest several scenarios that can reproduce some experimental observations. Interesting and novel ideas have resulted from this body of theoretical work, such as the possibility of liquid-liquid immiscibility in a pure substance(Poole, P.H., F.Sciortino, T.Grande, H.E. Stanley, and C.A. Angell, Phys. Rev. Lett., 73, 1632, 1994)(Roberts, C.J., and P.G. Debenedetti, J. Chem. Phys., 105, 658, 1996)(Roberts, C.J., P.G. Debenedetti, and A.Z. Panagiotopoulos, Phys. Rev. Lett., 77, 4386, 1996)(Harrington, S., R. Zhang, P.H. Poole, F. Sciortino, and H.E. Stanley, Phys. Rev. Lett., 78, 2409, 1997). In this talk I will review the experimental facts, discuss their theoretical interpretation, and identify key

Efimov effect in 2-neutron halo nuclei

Indian Academy of Sciences (India)

. B33, 563 (1970). [3] V Efimov, Comm. Nucl. Part. Phys. 19, 271 (1990). [4] Th Cornelius and W Glöckle, J. Chem. Phys. 85, 3906 (1986). B D Esry, C D Lin and C H Greene, Phys. Rev. A54, 394 (1996). J P D'Incao, H Suno and B D Esry, Phys.

RES-E-NEXT: Next Generation of RES-E Policy Instruments

Energy Technology Data Exchange (ETDEWEB)

Miller, M.; Bird, L.; Cochran, J.; Milligan, M.; Bazilian, M. [National Renewable Energy Laboratory, Golden, CO (United States); Denny, E.; Dillon, J.; Bialek, J.; O’Malley, M. [Ecar Limited (Ireland); Neuhoff, K. [DIW Berlin (Germany)

2013-07-04

The RES-E-NEXT study identifies policies that are required for the next phase of renewable energy support. The study analyses policy options that secure high shares of renewable electricity generation and adequate grid infrastructure, enhance flexibility and ensure an appropriate market design. Measures have limited costs or even save money, and policies can be gradually implemented.

PubChem atom environments.

Science.gov (United States)

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

2015-01-01

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

Chem systems

International Nuclear Information System (INIS)

Anon.

1992-01-01

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

Associateship | Indian Academy of Sciences

Indian Academy of Sciences (India)

Associate Profile. Period: 1999–2002. Tole, Dr Shubha. Date of birth: 31 August 1967. Specialization: Neurobiology Address during Associateship: Department of Biological Sciences, Tata Inst. of Fundamental Research, Homi Bhabha Road, Bombay 400 005. Contact: Email: stole@tifr.res.in. YouTube; Twitter; Facebook ...

The Shock and Vibration Digest. Volume 13, Number 5

Science.gov (United States)

1981-05-01

Efficiency Method J.R. Willis R.K. Jeyapalan and P.E. Doak School of Mathematics, Bath Univ., Claverton Down, Inst. Sound Vib. Res., Univ. of Southampton S09...Grossman, D.T ............ 947 Jepson, D ............... 873 Lew, H.S ............... 1158 Guex, L ................ 974 Jeyapalan , R.K.......... 1047 Lewis

Frontières sociales, frontières culturelles, frontières techniques

Directory of Open Access Journals (Sweden)

2010-12-01

Full Text Available Les sociétés démocratiques modernes ont basé leur unité sur l'égalité des chances et sur la mobilité sociale. Or, ce modèle d'intégration est fortement mis à l'épreuve aujourd'hui. Des discriminations structurelles viennent contredire le principe l'égalité de traitement. Des barrières difficilement franchissables, quel que soit le niveau, viennent contrecarrer la possibilité de promotion sociale. Un double phénomène est ainsi observable. D'une part, la société se fractionne en des espaces soc...

Energetic disorder and exciton states of individual molecular rings

International Nuclear Information System (INIS)

Herman, Pavel; Barvik, Ivan; Zapletal, David

2006-01-01

Exciton states in molecular rings (resembling, e.g. the B850 ring from LH2 complexes of purple bacterium Rhodopseudomonas acidophila) with strong intermolecular interaction are still a question of interest [V. Sundstrom, T. Pullerits, R. van Grondelle, J. Phys. Chem. B 103 (1999) 2327]. In our theoretical model we use the ring of two-level systems, simulating, e.g., the bacteriochlorophylls B850. The dynamical aspects in ensemble of rings are reflected in optical line shapes of electronic transitions. The observed linewidths reflect the combined influence of different types of static and dynamic disorder. To avoid the broadening of lines due to ensemble averaging one uses the single-molecule spectroscopy technique to obtain a fluorescence-excitation spectrum. For zero disorder the exciton manifold features two non-degenerate and eight pairwise degenerate states. In the presence of energetic disorder the degeneracy of the exciton states is lifted and oscillator strength is redistributed among the exciton states. A satisfactory understanding of the nature of static disorder in light-harvesting systems has not been reached [S. Jang, S.F. Dempster, R.J. Silbey, J. Phys. Chem. B 105 (2001) 6655]. In the local site basis, there can be present static disorder in both diagonal and off-diagonal Hamiltonian matrix elements. Silbey et al. [J. Phys. Chem. B 105 (2001) 6655] pointed out several questions: is former enough or the latter should be included as well? If both are considered, then there remains a question about whether they are independent or correlated. The distribution of the energetic separation E(k=+/-1) and relative orientation of the transition-dipole moments has been recently investigated [S. Jang, et al., J. Phys. Chem. B 105 (2001) 6655; C. Hofmann, T.J. Aartsma, J. Koehler, Chem. Phys. Lett. 395 (2004) 373]. In our present contribution we have extended such a type of investigation to four models of noncorrelated static disorder: (A) Gaussian disorder in the

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

DEFF Research Database (Denmark)

Ni, Yueqiong; Jensen, Kasper; Kouskoumvekaki, Eirini

2017-01-01

NutriChem is a database generated by text mining of 21 million MEDLINE abstracts that links plant-based foods with their small molecule components and human health effect. In this new, second release of NutriChem (NutriChem 2.0) we have integrated information on overlapping protein targets between...

Tropospheric ozone using an emission tagging technique in the CAM-Chem and WRF-Chem models

Science.gov (United States)

Lupascu, A.; Coates, J.; Zhu, S.; Butler, T. M.

2017-12-01

Tropospheric ozone is a short-lived climate forcing pollutant. High concentration of ozone can affect human health (cardiorespiratory and increased mortality due to long-term exposure), and also it damages crops. Attributing ozone concentrations to the contributions from different sources would indicate the effects of locally emitted or transported precursors on ozone levels in specific regions. This information could be used as an important component of the design of emissions reduction strategies by indicating which emission sources could be targeted for effective reductions, thus reducing the burden of ozone pollution. Using a "tagging" approach within the CAM-Chem (global) and WRF-Chem (regional) models, we can quantify the contribution of individual emission of NOx and VOC precursors on air quality. Hence, when precursor emissions of NOx are tagged, we have seen that the largest contributors on ozone levels are the anthropogenic sources, while in the case of precursor emissions of VOCs, the biogenic sources and methane account for more than 50% of ozone levels. Further, we have extended the NOx tagging method in order to investigate continental source region contributions to concentrations of ozone over various receptor regions over the globe, with a zoom over Europe. In general, summertime maximum ozone in most receptor regions is largely attributable to local emissions of anthropogenic NOx and biogenic VOC. During the rest of the year, especially during springtime, ozone in most receptor regions shows stronger influences from anthropogenic emissions of NOx and VOC in remote source regions.

instU_3d_asm_Cp: MERRA 3D IAU State, Meteorology Diurnal 1.25 x 1.25 degree V5.2.0 (MAIUCPASM) at GES DISC

Data.gov (United States)

National Aeronautics and Space Administration — The MAIUCPASM or instU_3d_asm_Cp data product is the MERRA Data Assimilation System 3-Dimensional assimilated state on pressure, at a reduced resolution. It is a...

Res Publica pakub sponsoritele anonüümsust / Virkko Lepassalu

Index Scriptorium Estoniae

Lepassalu, Virkko, 1971-

2003-01-01

Mõnede tõenäoliselt Res Publica lähedaste ettevõtjate seas levib erakonna nimel rahapalumiskiri, mis lubab sponsorile anonüümsust. Vt. samas: Telefonikõne ettevõtja ja Res Publica aseesimehe Ken-Marti Vaheri vahel ; Teisedki on saanud rahaallikaid varjates ; Res Publica on loobunud reklaamibroneeringutest

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

2017-02-27

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).

New "Tau-Leap" Strategy for Accelerated Stochastic Simulation.

Science.gov (United States)

Ramkrishna, Doraiswami; Shu, Che-Chi; Tran, Vu

2014-12-10

The "Tau-Leap" strategy for stochastic simulations of chemical reaction systems due to Gillespie and co-workers has had considerable impact on various applications. This strategy is reexamined with Chebyshev's inequality for random variables as it provides a rigorous probabilistic basis for a measured τ-leap thus adding significantly to simulation efficiency. It is also shown that existing strategies for simulation times have no probabilistic assurance that they satisfy the τ-leap criterion while the use of Chebyshev's inequality leads to a specified degree of certainty with which the τ-leap criterion is satisfied. This reduces the loss of sample paths which do not comply with the τ-leap criterion. The performance of the present algorithm is assessed, with respect to one discussed by Cao et al. ( J. Chem. Phys. 2006 , 124 , 044109), a second pertaining to binomial leap (Tian and Burrage J. Chem. Phys. 2004 , 121 , 10356; Chatterjee et al. J. Chem. Phys. 2005 , 122 , 024112; Peng et al. J. Chem. Phys. 2007 , 126 , 224109), and a third regarding the midpoint Poisson leap (Peng et al., 2007; Gillespie J. Chem. Phys. 2001 , 115 , 1716). The performance assessment is made by estimating the error in the histogram measured against that obtained with the so-called stochastic simulation algorithm. It is shown that the current algorithm displays notably less histogram error than its predecessor for a fixed computation time and, conversely, less computation time for a fixed accuracy. This computational advantage is an asset in repetitive calculations essential for modeling stochastic systems. The importance of stochastic simulations is derived from diverse areas of application in physical and biological sciences, process systems, and economics, etc. Computational improvements such as those reported herein are therefore of considerable significance.

Thermodynamics of adaptive molecular resolution.

Science.gov (United States)

Delgado-Buscalioni, R

2016-11-13

A relatively general thermodynamic formalism for adaptive molecular resolution (AMR) is presented. The description is based on the approximation of local thermodynamic equilibrium and considers the alchemic parameter λ as the conjugate variable of the potential energy difference between the atomistic and coarse-grained model Φ=U (1) -U (0) The thermodynamic formalism recovers the relations obtained from statistical mechanics of H-AdResS (Español et al, J. Chem. Phys. 142, 064115, 2015 (doi:10.1063/1.4907006)) and provides relations between the free energy compensation and thermodynamic potentials. Inspired by this thermodynamic analogy, several generalizations of AMR are proposed, such as the exploration of new Maxwell relations and how to treat λ and Φ as 'real' thermodynamic variablesThis article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

Hydrogen-induced structural transition in single layer ReS2

Science.gov (United States)

Yagmurcukardes, M.; Bacaksiz, C.; Senger, R. T.; Sahin, H.

2017-09-01

By performing density functional theory-based calculations, we investigate how structural, electronic and mechanical properties of single layer ReS2 can be tuned upon hydrogenation of its surfaces. It is found that a stable, fully hydrogenated structure can be obtained by formation of strong S-H bonds. The optimized atomic structure of ReS2H2 is considerably different than that of the monolayer ReS2 which has a distorted-1T phase. By performing phonon dispersion calculations, we also predict that the Re2-dimerized 1T structure (called 1T {{}\\text{R{{\\text{e}}2}}} ) of the ReS2H2 is dynamically stable. Unlike the bare ReS2 the 1T {{}\\text{R{{\\text{e}}2}}} -ReS2H2 structure which is formed by breaking the Re4 clusters into separated Re2 dimers, is an indirect-gap semiconductor. Furthermore, mechanical properties of the 1T {{}\\text{R{{\\text{e}}2}}} phase in terms of elastic constants, in-plane stiffness (C) and Poisson ratio (ν) are investigated. It is found that full hydrogenation not only enhances the flexibility of the single layer ReS2 crystal but also increases anisotropy of the elastic constants.

The immersion freezing behavior of mixtures of mineral dust and biological substances

Science.gov (United States)

Augustin, Stefanie; Schneider, Johannes; Schmidt, Susan; Niedermeier, Dennis; Ebert, Martin; Voigtländer, Jens; Rösch, Michael; Stratmann, Frank; Wex, Heike

2014-05-01

., Niedermeier, D., Clauss, T., Voigtländer, J., Tomsche, L, Wex, H. and Stratmann, F., Atmos. Chem. Phys. Discuss., 13, 10989-11003, 2013. Hartmann, S., Augustin, S.,D. Niedermeier, J. Voigtlander, T. Clauss, H. Wex, and F. Stratmann, Atmos. Chem. Physics , 13, 5751-5766, 2013. Hoose, C., Kristjansson, J. E., Burrows, S. M., Environ. Res. Lett. 5, 024009, 2010. Kanitz, T., Seifert, P., Ansmann, A., Engelmann, R., Althausen, D., Casiccia, C., and Rohwer, E. G., Geophys. Res. Lett., 38, L17802, 2011. Murray, B. J., OSullivan, D., Atkinson, J. D. and Webb, M. E., Chem. Soc. Rev., 41, 6519-6554, 2012. Pummer, B. G., Bauer, H., Bernardi, J., Bleicher, S. and Grothe, H, Atmos. Chem. Phys., 12, 2541-2550, 2012. Wolber, P. K., Deininger, C. A., Southworth, M. W., Vandekerckhove, J., Vanmontagu, M. and Warren, G. J, Proc. Natl. Acad. Sci. USA, 83, 7256- 7260, 1986

1998 Physical Acoustics Summer School (PASS 98). Volume III: Background Materials.

Science.gov (United States)

1998-01-01

to find a few dom- inating modes b1 ,..., b^ (K < M) so that the patterns yn = a + J2k=i c£bfc provide a good ap- proximation of the sequence {xn...Perkins, A. Gopinath, in Heat Transfer 1994: Proc. 10th Int. Heat Transfer Conf., G. F. Hewitt, ed., Inst. Chem. Eng., Rugby , UK (1994), p. 375. 7. R

Res Publica lükkas tagasi Isamaaliidu ühinemisettepaneku / Mirko Ojakivi

Index Scriptorium Estoniae

Ojakivi, Mirko

2005-01-01

Kuigi Res Publica juhid lükkasid tagasi idee ühineda Isamaaliiduga, on Res Publica valmis koostööks nii Isamaaliidu kui ka kõigi teiste erakondadega. Res Publica parlamendifraktsiooni esimehe Marko Pomerantsi arvamus

The Rovibronic Spectra of the Cyclopentadienyl Radical

Science.gov (United States)

Sharma, Ketan; Miller, Terry A.; Stanton, John F.; Nesbitt, David

2017-06-01

Cyclopentadienyl (Cp) radical has been subject to numerous studies for the greater part of half a century. Experimental work has involved photo-electron spectroscopy, laser induced fluorescence excitation and emission, infrared absorption spectroscopy, and recently rotationally resolved spectra in the CH stretch region taken at JILA. Even more theoretical works appear in the literature, but substantial advances in computation have occurred since their completion. Cp's highly symmetric (D_{5h}) structure and doubly degenerate electronic ground (˜{X}^2E_1^{''}), which is subject to linear Jahn-Teller distortion, have been a great motivation for work on it. We have commenced new computational work to obtain a broad understanding of the electronic, vibrational, and rotational, i.e. rovibronic, structure of the Cp radical as revealed by its spectra, with particular emphasis on the new infrared spectra. The goal is to guide experiments and their analyses and reconcile results from spectroscopy and quantum chemistry calculations. T. Ichino, et al. J. Chem. Phys. 129, 084310 (2008) L. Yu, S. C. Foster, J. M. Williamson, M. C. Heaven and T. A. Miller J. Phys. Chem. 92, 4263 (1988) B. E. Applegate, A. J. Bezant and T. A. Miller J. Chem. Phys 114, 4869 (2001) D. Leicht, M. Kaufmann, G. Schwaab, and M. Havenith J. Chem. Phys. 145, 7 (2016), 074304.

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.;

Juhan Parts soovib Res Publica tagasi tippu viia / Toomas Sildam

Index Scriptorium Estoniae

Sildam, Toomas, 1961-

2004-01-01

Res Publica esimees peaminister Juhan Parts plaanib minna oma erakonnaga kohalikele valimistele ning uurib võimalusi paremerakondade ühinemiseks. Rakveres toimunud erakonna üldkogust. Lisad: Peaministri neli rasket hetke; Res Publica ministrid said parteilt toetuse. Vt. samas: Reformierakond kiitis Res Publicat hea koostöö eest; Parts: 191 vastuhäält on hea tulemus

Improved Near Real Time WRF-Chem Volcanic Emission Prediction and Impacts of Ash Aerosol on Weather.

Science.gov (United States)

Stuefer, M.; Webley, P. W.; Hirtl, M.

2017-12-01

We use the numerical Weather Research Forecasting (WRF) model with online Chemistry (WRF-Chem) to investigate the regional effects of volcanic aerosol on weather. A lot of observational data have become available since the Icelandic eruption of Eyjafjallajökull in spring 2010. The observed plume characteristics and meteorological data have been exploited for volcanic WRF-Chem case studies. We concluded that the Eyjafjallajökull ash plume resulted in significant direct aerosol effects altering the state of the atmosphere over large parts of Europe. The WRF-Chem model runs show near surface temperature differences up to 3ºC, altered vertical stability, changed pressure- and wind fields within the atmosphere loaded with ash aerosol. The modeled results have been evaluated with lidar network data, and ground and balloon based observations all over Europe. Besides case studies, we use WRF-Chem to build an improved volcanic ash decision support system that NOAA can use within the Volcanic Ash Advisory Center (VAAC) system. Realistic eruption source parameter (ESP) estimates are a main challenge in predicting volcanic emission dispersion in near real time. We implemented historic ESP into the WRF-Chem preprocessing routine, which can be used as a first estimate to assess a volcanic plume once eruption activity is reported. In a second step, a range of varying plume heights has been associated with the different ash variables within WRF-Chem, resulting in an assembly of different plume scenarios within one WRF-Chem model run. Once there is plume information available from ground or satellite observations, the forecaster has the option to select the corresponding ash variable that best matches the observations. In addition we added an automatic domain generation tool to create near real time WRF-Chem model runs anywhere on the globe by reducing computing expenses at the same time.

Resúmenes Conferencias Magistrales

Directory of Open Access Journals (Sweden)

Editor Gabriel Vargas Arana

2015-12-01

Full Text Available En este artículo se pueden encontrar los resúmenes de las conferencias magistrales del III Congreso Latinoamericano de Plantas Medicinales, desarrollado del 12 al 14 de agosto de 2015 en la ciudad de Iquitos, Perú.

Resúmenes Presentaciones Orales

Directory of Open Access Journals (Sweden)

Editor Gabriel Vargas Arana

2015-12-01

Full Text Available En este artículo se pueden encontrar los resúmenes de las presentaciones orales del III Congreso Latinoamericano de Plantas Medicinales, desarrollado del 12 al 14 de agosto de 2015 en la ciudad de Iquitos, Perú.

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).

Res Publicas käärib mäss / Hants Hint

Index Scriptorium Estoniae

Hint, Hants

2002-01-01

Res Publica eestseisuse liige ja Ida-Viru piirkonna esimees Hants Hint vastab küsimustele Res Publica ja Keskerakonna võimuliidu moodustamisega tekkinud skandaali, Res Publica esimehe Juhan Partsiga kohtumise kohta. Vt. samas: "Korbi toetajaid ootab hukkamõist"

Res Publica viskab Oleg Rebase välja

Index Scriptorium Estoniae

2006-01-01

Res Publica Tallinna piirkonna juhatus leidis, et Oleg Rebane läks Keskerakonna provokatsiooniga kaasa minnes vastuollu Res Publica põhimõtetega. Tallinna linnapea Jüri Ratase suhtes algatatud umbusaldushääletuse põhjustest. Sven Sester vastab küsimusele, mis seotud Oleg Rebase ja Tõnis Bittmani juhtumiga

Unraveling the Nature of Chemical Reactivity of Complex Systems

Science.gov (United States)

2009-01-13

28 J. Zhou, J. J. Lin, W. Shiu, and K. Liu, J. Chem. Phys. 119, 4997 2003. 29 S. C. Althorpe, F. Fernandez - Alonso , B. D. Bean, J. D. Ayers, A. E...Truhlar DG, Espinosa- Garcia J (2000) Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl CH43...HCl CH3. J Chem Phys 112:9375–9389. 22. Rangel C, Navarrete M, Corchado JC, Espinosa- Garcia J (2006) Potential energy surface, kinetics, and

Comment on 'Nonlinear gyrokinetic theory with polarization drift' [Phys. Plasmas 17, 082304 (2010)

International Nuclear Information System (INIS)

Leerink, S.; Parra, F. I.; Heikkinen, J. A.

2010-01-01

In this comment, we show that by using the discrete particle distribution function the changes of the phase-space volume of gyrocenter coordinates due to the fluctuating ExB velocity do not explicitly appear in the Poisson equation and the [Sosenko et al., Phys. Scr. 64, 264 (2001)] result is recovered. It is demonstrated that there is no contradiction between the work presented by Sosenko et al. and the work presented by [Wang et al., Phys. Plasmas 17, 082304 (2010)].

Theoretical study of the low lying states of AmO{sub 2}{sup n+}, n = 1, 2, 3

Energy Technology Data Exchange (ETDEWEB)

Notter, F.P.; Dubillard, S.; Bolvin, H. [Institut de Chimie de Strasbourg, (France)

2007-07-01

the valence space and when possible, Fock-space coupled-cluster method. For each molecule, equilibrium distance is evaluated and the spectrum of low lying excited states is calculated. Furthermore, the results are discussed in terms of ligand field theory. References [1] R. G. Denning, T.R. Snellgrove, and D.R. Woodwark. Molec. Phys., 37, 1109, (1979); [2] Z. Zhang and R.M. Pitzer. J. Phys. Chem. A, 103, 6880, (1999); [3] S. Matsika and R.M. Pitzer. J. Phys. Chem. A, 105, 637, (2001); [4] C. Clavaguera-Sarrio, V. Vallet, D. Maynau, and C.J. Marsden. J. Chem. Phys., 123, 204309, (2005); [5] L. Gagliardi, B.O. Roos, P.A. Malmqvist, and J. M. Dyke. J. Phys. Chem. A, 105, 10602, (2001); [6] S. Matsika and R. M. Pitzer. J. Phys. Chem. A, 104, 4064, (2000); [7] L. Maron, T. Leininger, B. Schimmelpfennig, V. Vallet, J.L. Heully, C. Teichtel, O. Gropen, and U. Wahlgren. Chem. Phys., 244, 195, (1999); [8] C. Clavaguera-Sarrio, V. Vallet, D. Maynau, and C.J. Marsden. J. Chem. Phys., 121, 5312, (2004); [9] I. Invante, A. Severo Perera Gomes, and L. Visscher. J. Chem. Phys., 125, 074301, (2006)

Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes.

Science.gov (United States)

Phillips, Jordan J; Peralta, Juan E

2014-08-07

To benchmark the performance of a new method based on noncollinear coupled-perturbed density functional theory [J. Chem. Phys. 138, 174115 (2013)], we calculate the magnetic exchange couplings in a series of triply bridged ferromagnetic dinuclear Cu(II) complexes that have been recently synthesized [Phys. Chem. Chem. Phys. 15, 1966 (2013)]. We find that for any basis-set the couplings from our noncollinear coupled-perturbed methodology are practically identical to those of spin-projected energy-differences when a hybrid density functional approximation is employed. This demonstrates that our methodology properly recovers a Heisenberg description for these systems, and is robust in its predictive power of magnetic couplings. Furthermore, this indicates that the failure of density functional theory to capture the subtle variation of the exchange couplings in these complexes is not simply an artifact of broken-symmetry methods, but rather a fundamental weakness of current approximate density functionals for the description of magnetic couplings.

The role of the excited electronic states in the C++H2O reaction

International Nuclear Information System (INIS)

Flores, Jesus R.; Gonzalez, Adan B.

2008-01-01

The electronic excited states of the [COH 2 ] + system have been studied in order to establish their role in the dynamics of the C + +H 2 O→[COH] + +H reaction, which is a prototypical ion-molecule reaction. The most relevant minima and saddle points of the lowest excited state have been determined and energy profiles for the lowest excited doublet and quartet electronic states have been computed along the fragmentation and isomerization coordinates. Also, nonadiabatic coupling strengths between the ground and the first excited state have been computed where they can be large. Our analysis suggests that the first excited state could play an important role in the generation of the formyl isomer, which has been detected in crossed beam experiments [D. M. Sonnenfroh et al., J. Chem. Phys. 83, 3985 (1985)], but could not be explained in quasiclassical trajectory computations [Y. Ishikawa et al., Chem. Phys. Lett. 370, 490 (2003); J. R. Flores, J. Chem. Phys. 125, 164309 (2006)

ChemCam on MSL 2009: first laser induced breakdown spectrometer for space science

Energy Technology Data Exchange (ETDEWEB)

Wiens, Roger C [Los Alamos National Laboratory

2008-01-01

ChemCam is one of the 10 instrument suites on the Mars Science Laboratory, a martian rover being built by Jet Propulsion Laboratory, for the next NASA mission to Mars (MSL 2009). ChemCam is an instrument package consisting of two remote sensing instruments: a Laser-Induced Breakdown Spectrometer (LIBS) and a Remote Micro-Imager (RMI). LIBS provides elemental compositions of rocks and soils, while the RMI places the LIBS analyses in their geomorphologic context. Both instruments rely on an autofocus capability to precisely focus on the chosen target, located at distances from the rover comprised between 1 and 9 m for LIBS, and 2 m and infinity for RMI. ChemCam will help determine which samples, within the vicinity of the MSL rover, are of sufficient interest to use the contact and in-situ instruments for further characterization. It will provide valuable analyses of samples that are inaccessible to contact and in-situ instruments, and of a much larger number of samples than can be done with this kind of instrument. ChemCam also has a capability to provide passive spectroscopy data of rocks and soils on Mars. ChemCam hardware consists of a Mast Unit (MU), provided by France, and a Body Unit (BU) built and tested in the USA. The Flight Model of the MU is assembled, tested and now available in the USA, while the BU is currently being assembled and tested. Both will be connected by the end of year '08 for end-to-end functional and performance tests, before delivery to JPL and assembly on the MSL rover. Launch is scheduled for October 09. After describing the concept of ChemCam, this presentation focuses on its French part, Mast Unit. The results presented show that Mast Unit is able to generate a plasma and collect its light, over the full applicable ranges of distances and temperatures on Mars.

Parts ei soovi Res Publica esimehe ametit / Tuuli Koch

Index Scriptorium Estoniae

Koch, Tuuli

2005-01-01

Kõige tõenäolisem kandidaat Res Publica juhi kohale on Taavi Veskimägi, aseesimeesteks kandideerivad Marko Mihkelson ja Henn Pärn. Res Publica fraktsiooni koosolekul leidis Mihhail Lotman, et erakond võiks olla feminiinsem

Diagnóstico dos resíduos sólidos do setor agrossilvopastoril : resíduos sólidos inorgânicos

OpenAIRE

Rosseto, Renato

2013-01-01

Este trabalho buscou realizar o diagnóstico preliminar dos resíduos sólidos inorgânicos gerados no setor agrossilvopastoril, especialmente nos segmentos de agrotóxicos, fertilizantes, insumos farmacêuticos veterinários, além dos resíduos sólidos domésticos (RSDs) rurais Os assuntos foram separados em seções. De forma geral, a ausência de informações oficiais sistematizadas seguiu como a principal dificuldade em realizar o diagnóstico dos resíduos sólidos inorgânicos presentes no setor agrossi...

Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

DEFF Research Database (Denmark)

Svendsen, Casper Steinmann; Blædel, Kristoffer L.; Christensen, Anders Steen

2013-01-01

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiq......An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...

Nonadiabatic Eigenfunctions Can Have Amplitude, Signed Conical Nodes, or Signed Higher Order Nodes at a Conical Intersection with Circular Symmetry (Open Access Publisher’s Version)

Science.gov (United States)

2017-09-26

marked by black rings on the potential energy surfaces. In some sense, only about half of the zero point energy is available to each of the two...wheel at the bottom. The conical intersection at q1 = q2 = 0 and E = 0 is submerged below the zero-point energy of Ezp = 181 cm −1 ( black curve). The...J. Chem. Phys. 123, 044102 (2005)]. J. Chem. Phys. 2008, 128, 109902. (49) Clinton, W. L.; Rice , B. Reformulation of the Jahn-Teller Theorem. J

Research in Laser Processes

Science.gov (United States)

1981-01-15

Jpn. 20, 357 (1966); C. H. Jackman , R. H. Garvey, and A. E. S. Green, J. Geophys. Res. 82, 5081 (1977). ’D. C. Cartwright, S. Trajmar, A. Chutjian...Appl Phys. 47. 3088 (1976) A .1 Palmer. I D Hess, Semiannual Rpt. # I, 2 (1975) #3 (1976) Hughes Res. lab., Malibu, Calif. ViPalmer. I D Hess...Semiannual Rpl Hughes Res. Lab,, Malibu. Call! #1, 2(1975) #3 (1976) 5.11 I. A.Schhe .1 Appl Phys. 47, I W7 (1976) 5.12 RShuker. L,Morgan, Ä

BioMagResBank.

NARCIS (Netherlands)

Ulrich, E.L.; Akutsu, H.; Doreleijers, J.; Harano, Y.; Ioannidis, Y.E.; Lin, J.; Livny, M.; Mading, S.; Maziuk, D.; Miller, Z.; Nakatani, E.; Schulte, C.F.; Tolmie, D.E.; Wenger, R.K.; Yao, H.; Markley, J.L.

2008-01-01

The BioMagResBank (BMRB: www.bmrb.wisc.edu) is a repository for experimental and derived data gathered from nuclear magnetic resonance (NMR) spectroscopic studies of biological molecules. BMRB is a partner in the Worldwide Protein Data Bank (wwPDB). The BMRB archive consists of four main data

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

Science.gov (United States)

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

2013-09-01

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

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

Science.gov (United States)

Meslin, P.-Y.; Gasnault, O.; Forni, O.; Schroder, 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.L.; Mangold, N.; Ehlmann, B.; Lanza, N.; Harri, A.-M.; Anderson, Ryan Bradley; Rampe, E.; McConnochie, T.H.; Pinet, P.; Blaney, D.; ,; 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. R.; Gondet, B.; Grotzinger, J.; Herkenhoff, K.; Johnson, J.; Lacour, J.-L.; Langevin, Y.; Leshin, L.; Lewin, E.; Madsen, M.B.; Melikechi, N.; Mezzacappa, Alissa; Mischna, M.A.; Moores, J.E.; Newsom, H.; Ollila, A.; ,; Renno, N.; Sirven, J.B.; Tokar, R.; de la Torre, M.; d'Uston, L.; Vaniman, D.; Yingst, A.

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 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.

ChemANDTM - a system health monitor for plant chemistry

International Nuclear Information System (INIS)

Turner, C.W.; Mitchel, G.R.; Balakrishnan, P.V.; Tosello, G.

1999-07-01

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 and feeds these parameters 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 has two analytical models developed for the balance-of-plant. 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 will be used by operations personnel to evaluate the potential for SG tube corrosion in the crevice region. 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. A second model, SLUDGE, calculates the deposit loading in the SG as a function of time, based on concentrations of corrosion product in the final feedwater and plant operating conditions. Operations personnel can use this information to predict where to inspect and when to clean. In a future development, SLUDGE will track deposit loading arising from start-up crud bursts and will be used in conjunction with the thermohydraulics code, THIRST, to predict

Res Publica kärbiks võimuorganite koosseise / Argo Ideon

Index Scriptorium Estoniae

Ideon, Argo, 1966-

2002-01-01

Res Publica taotleb Riigikogu kärpimist 61 liikmeni, lubab kahandada kohalike volikogude koosseise, Tallinna abilinnapeade arvu ja kaotada portfellita ministrite kohad. Vt. samas: Res Publica valimisnimekiri Tallinnas

OrChem - An open source chemistry search engine for Oracle®

Science.gov (United States)

2009-01-01

Background Registration, indexing and searching of chemical structures in relational databases is one of the core areas of cheminformatics. However, little detail has been published on the inner workings of search engines and their development has been mostly closed-source. We decided to develop an open source chemistry extension for Oracle, the de facto database platform in the commercial world. Results Here we present OrChem, an extension for the Oracle 11G database that adds registration and indexing of chemical structures to support fast substructure and similarity searching. The cheminformatics functionality is provided by the Chemistry Development Kit. OrChem provides similarity searching with response times in the order of seconds for databases with millions of compounds, depending on a given similarity cut-off. For substructure searching, it can make use of multiple processor cores on today's powerful database servers to provide fast response times in equally large data sets. Availability OrChem is free software and can be redistributed and/or modified under the terms of the GNU Lesser General Public License as published by the Free Software Foundation. All software is available via http://orchem.sourceforge.net. PMID:20298521

OrChem - An open source chemistry search engine for Oracle(R).

Science.gov (United States)

Rijnbeek, Mark; Steinbeck, Christoph

2009-10-22

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

New Perspectives on the Search for a Parity Violation Effect in Chiral Molecules

Science.gov (United States)

Auguste, F.; Tokunaga, S. K.; Shelkovnikov, A.; Daussy, C.; Amy-Klein, A.; Chardonnet, C.; Darquie, B.

2013-06-01

Parity violation (PV) effects have so far never been observed in chiral molecules. Originating from the weak interaction, PV should lead to frequency differences in the rovibrational spectra of the two enantiomers of a chiral molecule. However the smallness of the effect represents a very difficult experimental challenge. We propose to compare the rovibrational spectra (around 10 μm) of two enantiomers, recorded using the ultra-high resolution spectroscopy technique of Doppler-free two-photon Ramsey interferometry in a supersonic molecular beam. With an alternate beam of left- and right-handed molecules and thanks to our expertise in the control of the absolute frequency of the probe CO_2 lasers, we should reach a fractional sensitivity better around 10^{-15} (a few tens of millihertz), on the frequency difference between enantiomers. We will review our latest results on the high-resolution spectroscopy, either in cell or in a supersonic beam, of methyltrioxorhenium. B. Darquié, C. Stoeffler, A. Shelkovnikov, C. Daussy, A. Amy-Klein, C. Chardonnet, S. Zrig, L. Guy, J. Crassous, P. Soulard, P. Asselin, T. R. Huet, P. Schwerdtfeger, R. Bast and T. Saue, Chirality 22, 870 (2010). C. Stoeffler, B. Darquié, A. Shelkovnikov, C. Daussy, A. Amy-Klein, C. Chardonnet, L. Guy, J. Crassous, T. R. Huet, P. Soulard and P. Asselin, Phys. Chem. Chem. Phys. 13, 854 (2011). N. Saleh, S. Zrig, L. Guy, R. Bast, T. Saue, B. Darquié and J. Crassous, submitted to Phys. Chem. Chem. Phys. (2013).

Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics

Science.gov (United States)

Burnham, Christian J.; Futera, Zdenek; English, Niall J.

2018-03-01

The force-matching method has been applied to parameterise an empirical potential model for water-water and water-hydrogen intermolecular interactions for use in clathrate-hydrate simulations containing hydrogen guest molecules. The underlying reference simulations constituted ab initio molecular dynamics (AIMD) of clathrate hydrates with various occupations of hydrogen-molecule guests. It is shown that the resultant model is able to reproduce AIMD-derived free-energy curves for the movement of a tagged hydrogen molecule between the water cages that make up the clathrate, thus giving us confidence in the model. Furthermore, with the aid of an umbrella-sampling algorithm, we calculate barrier heights for the force-matched model, yielding the free-energy barrier for a tagged molecule to move between cages. The barrier heights are reasonably large, being on the order of 30 kJ/mol, and are consistent with our previous studies with empirical models [C. J. Burnham and N. J. English, J. Phys. Chem. C 120, 16561 (2016) and C. J. Burnham et al., Phys. Chem. Chem. Phys. 19, 717 (2017)]. Our results are in opposition to the literature, which claims that this system may have very low barrier heights. We also compare results to that using the more ad hoc empirical model of Alavi et al. [J. Chem. Phys. 123, 024507 (2005)] and find that this model does very well when judged against the force-matched and ab initio simulation data.

CASSINI S MIMI CHEMS SENSOR CALIBRATED DATA V1.0

Data.gov (United States)

National Aeronautics and Space Administration — The Cassini Magnetospheric Imaging Instrument(MIMI) Charge Energy Mass Spectrometer (CHEMS) contains a deflection system and an overall field of view of 159 x 4 deg....

Comunicação por impressos na saúde do trabalhador: a perspectiva das instâncias públicas

Directory of Open Access Journals (Sweden)

Kelly-Santos Adriana

2005-01-01

Full Text Available O artigo apresenta os resultados de uma pesquisa que investigou os processos comunicativos mediados por impressos (cartazes, fôlderes, cartilhas de instâncias públicas atuantes no binômio saúde-trabalho. Objetivamos oferecer subsídios teórico-metodológicos para que a Saúde do Trabalhador possa aprimorar as práticas comunicativas em curso. Realizamos a análise de 80 impressos produzidos por cinco instâncias e entrevistas com atores centrais de Programas de Saúde do Trabalhador. Verificamos que a segmentação do público é raramente abordada pelo pólo emissor, que discute simultaneamente uma série de temas, privilegiando sua própria perspectiva. As intenções do pólo emissor são as de informar o leitor sobre processo saúde-doença relacionado com o trabalho e orientá-lo quanto à adoção de procedimentos e comportamentos para promoção de saúde. Consideramos que o pólo emissor apresenta uma concepção instrumental de comunicação, fundamentada na transmissão de conhecimentos de forma linear e verticalizada. A saúde é discutida de maneira restrita reproduzindo os discursos dos modelos sanitário e biomédico. Concluímos que há uma tendência a utilizar os impressos como um fim, o que contribui para demarcar a distância entre os interlocutores no processo comunicativo mediado.

Ir Spectroscopic Studies on Microsolvation of HCl by Water

Science.gov (United States)

Mani, Devendra; Schwan, Raffael; Fischer, Theo; Dey, Arghya; Kaufmann, Matin; Redlich, Britta; van der Meer, Lex; Schwaab, Gerhard; Havenith, Martina

2016-06-01

Acid dissociation reactions are at the heart of chemistry. These reactions are well understood at the macroscopic level. However, a microscopic level understanding is still in the early stages of development. Questions such as 'how many H_2O molecules are needed to dissociate one HCl molecule?' have been posed and explored both theoretically and experimentally.1-5 Most of the theoretical calculations predict that four H_2O molecules are sufficient to dissociate one HCl molecule, resulting in the formation of a solvent separated H_3O+(H_2O)3Cl- cluster.1-3 IR spectroscopy in helium nanodroplets has earlier been used to study this dissociation process.3-5 However, these studies were carried out in the region of O-H and H-Cl stretch, which is dominated by the spectral features of undissociated (HCl)m-(H_2O)n clusters. This contributed to the ambiguity in assigning the spectral features arising from the dissociated cluster.4,5 Recent predictions from Bowman's group, suggest the presence of a broad spectral feature (1300-1360 wn) for the H_3O+(H_2O)3Cl- cluster, corresponding to the umbrella motion of H_3O+ moiety.6 This region is expected to be free from the spectral features due to the undissociated clusters. In conjunction with the FELIX laboratory, we have performed experiments on the (HCl)m(H_2O)n (m=1-2, n≥4) clusters, aggregated in helium nanodroplets, in the 900-1700 wn region. Mass selective measurements on these clusters revealed the presence of a weak-broad feature which spans between 1000-1450 wn and depends on both HCl as well as H_2O concentration. Measurements are in progress for the different deuterated species. The details will be presented in the talk. References: 1) C.T. Lee et al., J. Chem. Phys., 104, 7081 (1996). 2) H. Forbert et al., J. Am. Chem. Soc., 133, 4062 (2011). 3) A. Gutberlet et al., Science, 324, 1545 (2009). 4) S. D. Flynn et al., J. Phys. Chem. Lett., 1, 2233 (2010). 5) M. Letzner et al., J. Chem. Phys., 139, 154304 (2013). 6) J. M

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.

Comment rendre les villes plus sûres

International Development Research Centre (IDRC) Digital Library (Canada)

qui travaillent à l'initiative Villes sûres et inclusives font la lumière sur ce qui fonctionne – et ne fonctionne pas – pour rendre les villes plus sûres. Le présent compte rendu comporte certains enseignements tirés de leur travail, ainsi que les lacunes dans les connaissances et les domaines où il faut poursuivre la recherche.

SXR, A Novel Target for Breast Cancer Therapeutics

Science.gov (United States)

2007-04-01

2000) J. BoneMiner. Res. 15, 515–521 7. Booth , S. L., Tucker, K. L., Chen, H., Hannan, M. T., Gagnon, D. R., Cupples, L. A., Wilson, P. W., Ordovas...J. Bone Miner. Res. 17, 1180–1189 31. Deak, F., Piecha, D., Bachrati, C., Paulsson, M., and Kiss , I. (1997) J. Biol. Chem. 272, 9268–9274 32. Piecha...D., Muratoglu, S., Morgelin, M., Hauser, N., Studer, D., Kiss , I., Paulsson, M., and Deak, F. (1999) J. Biol. Chem. 274, 13353–13361 33. Piecha, D

Res Publica andis kolmele poliitikule fiktiivse elukoha / Kärt Karpa

Index Scriptorium Estoniae

Karpa, Kärt, 1973-

2002-01-01

Väidetavalt lasi Res Publica enne kohalikke valimisi ühte Pirita eramajja sisse registreerida Jaanus Rahumäe ja veel kaks Res Publica liiget, et nad saaksid kandideerida Tallinna volikogusse ja Pirita halduskogusse

Res Publica ladvikus hõõgub võimutüli / Tuuli Koch

Index Scriptorium Estoniae

Koch, Tuuli

2006-01-01

22. aprillil kogunenud Res Publica volikogu toetas 60 poolthäälega ühe vastu Res Publica ja Isamaaliidu ühinemist. Tõnis Palts teatas volikogul esinedes, et Taavi Veskimägi ei sobi Res Publica poolseks läbirääkimiste juhiks

Res Publica kõrvaldas mässaja / Kristjan Roos

Index Scriptorium Estoniae

Roos, Kristjan, 1978-

2005-01-01

Tallinna linnavolikogu Res Publica fraktsiooni juhi kohalt, Res Publica Tallinna piirkonna juhatusest ja erakonna eestseisusest end taandanud Toomas Tautsi sõnul esitati talle erakonna eestseisuses mitmeid süüdistusi, mis kokkuvõtvalt olid etteheited tema vastuseisule võimalikule koalitsioonile Keskerakonnaga. Lisa: Abilinnapeadeks saavad Promm, Reivik ja Pevkur

Teine Res Musica ilmunud / Jaan Ross

Index Scriptorium Estoniae

Ross, Jaan, 1957-

2010-01-01

Artiklikogumikust: Res musica [2] : Eesti Muusikateaduse Seltsi ja Eesti Muusika- ja Teatriakadeemia muusikateaduse osakonna aastaraamat / peatoimetaja Urve Lippus. Tallinn : Eesti Muusika- ja Teatriakadeemia, 2010

Development and Performance of the Modularized, High-performance Computing and Hybrid-architecture Capable GEOS-Chem Chemical Transport Model

Science.gov (United States)

Long, M. S.; Yantosca, R.; Nielsen, J.; Linford, J. C.; Keller, C. A.; Payer Sulprizio, M.; Jacob, D. J.

2014-12-01

The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been reengineered to serve as a platform for a range of computational atmospheric chemistry science foci and applications. Development included modularization for coupling to general circulation and Earth system models (ESMs) and the adoption of co-processor capable atmospheric chemistry solvers. This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of GEOS-Chem scientific code to permit seamless transition from the GEOS-Chem stand-alone serial CTM to deployment as a coupled ESM module. In this manner, the continual stream of updates contributed by the CTM user community is automatically available for broader applications, which remain state-of-science and directly referenceable to the latest version of the standard GEOS-Chem CTM. These developments are now available as part of the standard version of the GEOS-Chem CTM. The system has been implemented as an atmospheric chemistry module within the NASA GEOS-5 ESM. The coupled GEOS-5/GEOS-Chem system was tested for weak and strong scalability and performance with a tropospheric oxidant-aerosol simulation. Results confirm that the GEOS-Chem chemical operator scales efficiently for any number of processes. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemical operator means that the relative cost goes down with increasing number of processes, making fine-scale resolution simulations possible.

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

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......,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...

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

OpenAIRE

Frey, Jeremy G.

2003-01-01

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

Mastery of Content Representation (CoRes) Related TPACK High School Biology Teacher

Science.gov (United States)

Nasution, W. R.; Sriyati, S.; Riandi, R.; Safitri, M.

2017-09-01

The purpose of this study was to determine the mastery of Content Representation (CoRes) teachers related to the integration of technology and pedagogy in teaching Biology (TPACK). This research uses a descriptive method. The data were taken using instruments CoRes as the primary data and semi-structured interviews as supporting data. The subjects were biology teacher in class X MIA from four schools in Bandung. Teachers raised CoRes was analyzed using a scoring rubric CoRes with coding 1-3 then categorized into a group of upper, middle, or lower. The results showed that the two teachers in the lower category. This results means that the control of teachers in defining the essential concept in the CoRes has not been detailed and specific. Meanwhile, two other teachers were in the middle category. This means that the ability of teachers to determine the essential concepts in the CoRes are still inadequate so that still needs to be improved.

New developments on ChemCam laser transmitter and potential applications for other planetology programs

Science.gov (United States)

Faure, Benoît; Durand, Eric; Maurice, Sylvestre; Bruneau, Didier; Montmessin, Franck

2017-11-01

ChemCam is a LIBS Instrument mounted on the MSL 2011 NASA mission. The laser transmitter of this Instrument has been developed by the French society Thales Optronique (former Thales Laser) with a strong technical support from CNES. The paper will first rapidly present the performance of this laser and will then describe the postChemCam developments realized on and around this laser for new planetology programs.

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.

Res Publica Euroopas / Eiki Berg, Marko Mihkelson ; interv. Lauri Lugna

Index Scriptorium Estoniae

Berg, Eiki, 1970-

2003-01-01

Res Publica välispoliitika eksperdid Eiki Berg ja Marko Mihkelson vastavad küsimustele, mis käsitlevad Res Publica saamist Euroopa Rahvapartei (ERP) liikmeks, koostööd ERP-ga, EL-i põhiseaduslikku lepet

Self-assembly of azobenzene based side-chain liquid crystalline ...

Indian Academy of Sciences (India)

. Grimsdale A C and Müllen K 2005 Angew. Chem. Int. Ed. 44 5592. 20. Serpe M J and Craig S L 2007 Langmuir 23 1626. 21. Delphia Shalini Rosalyn P, Senthil S, Kannan P, Vinitha. G and Ramalingam A 2007 J. Phys. Chem. Solids 68. 1812.

Cage Compounds as Potential Energetic Oxidizers: A Theoretical Study of a Cage Isomer of N2O3

Science.gov (United States)

2014-07-01

Laboratory. References [1] P. W. M. Jacobs, H. M. Whitehead, Decomposition and Combustion of Ammonium Perchlorate, Chem. Rev., 1969, 69 551- 590 . [2...and Symmetric Dinitrogen Trioxide in Nitric-Oxide Matrices by Raman and Infrared- Spectroscopy, J. Phys. Chem. 1983, 87, 1113- 1120. [14] a) X. Wang

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.

Intricate Resonant Raman Response in Anisotropic ReS2.

Science.gov (United States)

McCreary, Amber; Simpson, Jeffrey R; Wang, Yuanxi; Rhodes, Daniel; Fujisawa, Kazunori; Balicas, Luis; Dubey, Madan; Crespi, Vincent H; Terrones, Mauricio; Hight Walker, Angela R

2017-10-11

The strong in-plane anisotropy of rhenium disulfide (ReS 2 ) offers an additional physical parameter that can be tuned for advanced applications such as logic circuits, thin-film polarizers, and polarization-sensitive photodetectors. ReS 2 also presents advantages for optoelectronics, as it is both a direct-gap semiconductor for few-layer thicknesses (unlike MoS 2 or WS 2 ) and stable in air (unlike black phosphorus). Raman spectroscopy is one of the most powerful characterization techniques to nondestructively and sensitively probe the fundamental photophysics of a 2D material. Here, we perform a thorough study of the resonant Raman response of the 18 first-order phonons in ReS 2 at various layer thicknesses and crystal orientations. Remarkably, we discover that, as opposed to a general increase in intensity of all of the Raman modes at excitonic transitions, each of the 18 modes behave differently relative to each other as a function of laser excitation, layer thickness, and orientation in a manner that highlights the importance of electron-phonon coupling in ReS 2 . In addition, we correct an unrecognized error in the calculation of the optical interference enhancement of the Raman signal of transition metal dichalcogenides on SiO 2 /Si substrates that has propagated through various reports. For ReS 2 , this correction is critical to properly assessing the resonant Raman behavior. We also implemented a perturbation approach to calculate frequency-dependent Raman intensities based on first-principles and demonstrate that, despite the neglect of excitonic effects, useful trends in the Raman intensities of monolayer and bulk ReS 2 at different laser energies can be accurately captured. Finally, the phonon dispersion calculated from first-principles is used to address the possible origins of unexplained peaks observed in the Raman spectra, such as infrared-active modes, defects, and second-order processes.

ChemNet: A Transferable and Generalizable Deep Neural Network for Small-Molecule Property Prediction

Energy Technology Data Exchange (ETDEWEB)

Goh, Garrett B.; Siegel, Charles M.; Vishnu, Abhinav; Hodas, Nathan O.

2017-12-08

With access to large datasets, deep neural networks through representation learning have been able to identify patterns from raw data, achieving human-level accuracy in image and speech recognition tasks. However, in chemistry, availability of large standardized and labelled datasets is scarce, and with a multitude of chemical properties of interest, chemical data is inherently small and fragmented. In this work, we explore transfer learning techniques in conjunction with the existing Chemception CNN model, to create a transferable and generalizable deep neural network for small-molecule property prediction. Our latest model, ChemNet learns in a semi-supervised manner from inexpensive labels computed from the ChEMBL database. When fine-tuned to the Tox21, HIV and FreeSolv dataset, which are 3 separate chemical tasks that ChemNet was not originally trained on, we demonstrate that ChemNet exceeds the performance of existing Chemception models, contemporary MLP models that trains on molecular fingerprints, and it matches the performance of the ConvGraph algorithm, the current state-of-the-art. Furthermore, as ChemNet has been pre-trained on a large diverse chemical database, it can be used as a universal “plug-and-play” deep neural network, which accelerates the deployment of deep neural networks for the prediction of novel small-molecule chemical properties.

Optimal control of open quantum systems: a combined surrogate hamiltonian optimal control theory approach applied to photochemistry on surfaces.

Science.gov (United States)

Asplund, Erik; Klüner, Thorsten

2012-03-28

In this paper, control of open quantum systems with emphasis on the control of surface photochemical reactions is presented. A quantum system in a condensed phase undergoes strong dissipative processes. From a theoretical viewpoint, it is important to model such processes in a rigorous way. In this work, the description of open quantum systems is realized within the surrogate hamiltonian approach [R. Baer and R. Kosloff, J. Chem. Phys. 106, 8862 (1997)]. An efficient and accurate method to find control fields is optimal control theory (OCT) [W. Zhu, J. Botina, and H. Rabitz, J. Chem. Phys. 108, 1953 (1998); Y. Ohtsuki, G. Turinici, and H. Rabitz, J. Chem. Phys. 120, 5509 (2004)]. To gain control of open quantum systems, the surrogate hamiltonian approach and OCT, with time-dependent targets, are combined. Three open quantum systems are investigated by the combined method, a harmonic oscillator immersed in an ohmic bath, CO adsorbed on a platinum surface, and NO adsorbed on a nickel oxide surface. Throughout this paper, atomic units, i.e., ℏ = m(e) = e = a(0) = 1, have been used unless otherwise stated.

Res Publica mängis topeltmängu / Risto Berendson

Index Scriptorium Estoniae

Berendson, Risto, 1975-

2005-01-01

Res Publica jätkab koostööd Tallinna linnavalitsuses Reformierakonnaga. Tallinna linnapea Tõnis Paltsi sõnul oli paralleelsete läbirääkimiste pidamine Keskerakonna ja Reformierakonnaga Res Publica Tallinna piirkonna juhatuse valitud taktika. Kommenteerib Jaanus Piirsalu

Res Publica lihtliikmed tõrjuvad Veskimäge / Tuuli Koch

Index Scriptorium Estoniae

Koch, Tuuli

2006-01-01

Ilmunud ka: Pärnu Postimees 17. okt. lk. 6. Isamaa ja Res Publica liidu peaministrikandidaadiks sai Mart Laar, kuid pinged erakondade sees kestavad edasi. Res Publica opositsioon toetab isamaaliitlast Mart Laari ja on Taavi Veskimäe vastu. Lisa: Otsitakse peaministrit

Electricity market models and RES integration: The Greek case

International Nuclear Information System (INIS)

Simoglou, Christos K.; Biskas, Pandelis N.; Vagropoulos, Stylianos I.; Bakirtzis, Anastasios G.

2014-01-01

This paper presents an extensive analysis of the Greek electricity market for the next 7-year period (2014–2020) based on an hour-by-hour simulation considering five different RES technologies, namely wind, PV, small hydro, biomass and CHP with emphasis on PV integration. The impact of RES penetration on the electricity market operation is evaluated under two different models regarding the organization of the Greek wholesale day-ahead electricity market: a mandatory power pool for year 2014 (current market design) and a power exchange for the period 2015–2020 (Target Model). An integrated software tool is used for the simulation of the current and the future day-ahead market clearing algorithm of the Greek wholesale electricity market. Simulation results indicate the impact of the anticipated large-scale RES integration, in conjunction with each market model, on specific indicators of the Greek electricity market in the long-term. - Highlights: • Analysis of the Greek electricity market for the next 7-year period (2014–2020) based on hour-by-hour simulation. • Five different RES technologies are considered with emphasis on PV integration. • A power pool (for 2014) and a power exchange (for 2015–2020) are considered. • Various market indicators are used for the analysis of the impact of the RES integration on the Greek electricity market. • Two alternative tariff schemes for the compensation of the new ground-mounted PV units from 2015 onwards are investigated

Res Publica aukohus heidab juhtidele ette eetikavääratust / Toomas Mattson

Index Scriptorium Estoniae

Mattson, Toomas, 1970-

2002-01-01

Ilmunud ka: Põhjarannik ; Severnoje Poberezhje 22. november lk. 3;4. Res Publica aukohus arvab, et Res Publica juhid on rikkunud erakonna põhikirja, sisekorda ja eetikakoodeksit Kohtla-Järve juhtumi lahendamisel. Kohtla-Järvel sai linnapeaks riisumiskahtlusega uurimise all olev Valeri Korb tänu Keskerakonna ja Res Publica koalitsioonileppele. Kommenteerib Juhan Kivirähk

Res Publica Ida-Viru piirkond valis uue juhatuse / Erik Gamzejev

Index Scriptorium Estoniae

Gamzejev, Erik, 1967-

2002-01-01

Ilmunud ka: Severnoje Poberezhje 4. dets. lk. 1. Res Publica Ida-Viru piirkonna üldkogul valiti uus juhatus, Vladimir Sarantsevi sõnul oli koosolek enamiku Kohtla-Järve osakonna liikmete arvates õigustühine. Res Publica peasekretäri Tõnis Konsi kommentaare

Automation and semantics: the CombeChem experience

OpenAIRE

Frey, Jeremy G.

2004-01-01

Some of the experiences of the CombeChem e-Science project in relation to both automation and the need for semantics in combining modern computer science techniques and chemistry are discussed. In particular the aspects of the smart laboratory, large scale data handling and the way this impacts on the necessary database technology are discussed. In addition some of the ways in which the grid can enable greater user interaction with services such as the National Crystallography Service and imp...

Comment on 'Asymptotic form of the Kohn-Sham correlation potential'

International Nuclear Information System (INIS)

Holas, A.

2008-01-01

For finite systems that have the energetically highest-occupied molecular orbital (HOMO) with an asymptotic nodal surface, Joubert demonstrated recently [Phys. Rev. A 76, 012501 (2007)] strongly anisotropic behavior (in the asymptotic large-r region) of the exact correlation potential of density-functional theory. As is shown by us, this result is a direct and simple consequence of the strong anisotropy of the exact exchange potential obtained by Della Sala and Goerling [Phys. Rev. Lett. 89, 033003 (2002); Della Sala and GoerlingJ. Chem. Phys. 116, 5374 (2002)] and the assumption about the asymptotic isotropy of the Kohn-Sham (KS) potential (based on the investigation of Almbladh and von Barth [Phys. Rev. B 31, 3231 (1985)] for atoms). Joubert's result remains a hypothesis only, because the last assumption is in contradiction with the asymptotic strong anisotropy of the KS potential for systems with asymptotic nodal surface of the HOMO, demonstrated by Wu, Ayers, and Yang [J. Chem. Phys. 119, 2978 (2003)]. The correlation potential in the asymptotic region, stemming from their results, is given

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.

Structure and intermolecular vibrations of 7-azaindole-water 2:1 ...

Indian Academy of Sciences (India)

Crespo-Hernández C E, Cohen B, Hare P M and Kohler. B 2004 Chem. Rev. 104 1977. 37. Löwdin P D 1966 Adv. Quant. Chem. 2 213. 38. Folmer D E, Poth L, Wisniewski E S and Castleman Jr. A W 1998 Chem. Phys. Lett. 287 1. 39. Folmer D E, Wisniewski E S, Hurley S M and Castleman. Jr A W 1999 Proc. Natl. Acad.

Rationales for technology-specific RES support and their relevance for German policy

International Nuclear Information System (INIS)

Gawel, Erik; Lehmann, Paul; Purkus, Alexandra; Söderholm, Patrik; Witte, Katherina

2017-01-01

In order to achieve cost-effective RES-E deployment it is often argued that technology-neutral support schemes for renewables are indispensable. Against this background, RES-E support policies making widely use of technology differentiation in remuneration settings, e.g. across the EU, are frequently criticized from a theoretical point of view. However, in this paper we provide a systematic critique of the technology neutrality concept as a foundation for designing policy support schemes in the RES-E technology field. Specifically, the main objective of the paper is to scrutinize the arguments for technology-neutrality, and discuss three conceptual arguments for why technology-specific support schemes could in fact help minimize the societal costs of reaching future RES-E targets. We also briefly address different political economy concerns, which could constrain the choice of cost-effective policy support schemes, and that have to be taken into account for economic policy advice. For empirical illustration of the key arguments we refer to the case of German RES-E policy-making. The central conclusion from this paper is that technology-specific RES-E support schemes may generate significant economic benefits, particularly if technology markets work imperfectly and in second-best policy settings with additional non-internalized market failures. - Highlights: • Three theoretical cost-effectiveness reasons for technology-specific RES-E support. • German case study to show relevance of theoretical arguments for policy-making. • Political economy constraints to technology-neutral support are demonstrated. • Technology-specific RES-E support may generate significant economic benefits.

Presidendilossis pidutses ka üks Res Publica liige / Kadri Jakobson

Index Scriptorium Estoniae

Jakobson, Kadri, 1970-

2006-01-01

SL Õhtulehele presidendilossis toimunud noortepidudest rääkinud neiu on Res Publica liige, kuid tema sõnul pole tema parteiline kuuluvus pidudega seotud. Arvamust avaldavad Res Publica juhatuse liige Andreas Kaju, erakonna esimees Taavi Veskimägi, ERL-i pressiesindaja Agu Uudelepp jt.

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

Science.gov (United States)

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

2007-03-01

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

Investigation of ZPE and temperature effects on the Eley-Rideal recombination of hydrogen atoms on graphene using a multidimensional graphene-H-H potential

Science.gov (United States)

Sizun, M.; Bachellerie, D.; Aguillon, F.; Sidis, V.

2010-09-01

We study the Eley-Rideal recombination of H atoms on graphene under the physical conditions of the interstellar medium. Effects of the ZPE motions of the chemisorbed H atom and of the graphene thermal motions are investigated. Classical molecular dynamics calculations undertaken with the multidimensional potential of Bachellerie et al. [Phys. Chem. Chem. Phys. 11 (2009) 2715] are reported. The ZPE effects are the strongest. The closer the collision energy is to the classical reaction threshold the more sizeable the effects. The quantum reaction cross section is also estimated below and above the classical threshold using a capture model.

Rotational Spectroscopy Unveils Eleven Conformers of Adrenaline

Science.gov (United States)

Cabezas, C.; Cortijo, V.; Mata, S.; Lopez, J. C.; Alonso, J. L.

2013-06-01

Recent improvements in our LA-MB-FTMW instrumentation have allowed the characterization of eleven and eight conformers for the neurotransmitters adrenaline and noradrenaline respectively. The observation of this rich conformational behavior is in accordance with the recent observation of seven conformers for dopamine and in sharp contrast with the conformational reduction proposed for catecholamines. C. Cabezas, I. Peña, J. C. López, J. L. Alonso J. Phys. Chem. Lett. 2013, 4, 486. H. Mitsuda, M. Miyazaki, I. B. Nielsen, P. Carcabal,C. Dedonder, C. Jouvet, S. Ishiuchi, M. Fujii J. Phys. Chem. Lett. 2010, 1, 1130.

Res Publica asus Reformierakonda Tallinna võimuliidust tõrjuma / Mirko Ojakivi

Index Scriptorium Estoniae

Ojakivi, Mirko

2005-01-01

Res Publica Tallinna piirkonna juhatuse liikme Siim Roode sõnul teeb Res Publica Keskerakonna Tallinna piirkonna juhatusele ettepaneku koalitsiooniläbirääkimiste alustamiseks. Lisa: Paltsu ettekäändeks Unicom

Res Publica : umbusaldamine võib lõpetada senise koalitsiooni / Villy Paimets

Index Scriptorium Estoniae

Paimets, Villy, 1972-

2005-01-01

Res Publica erakorraline volikogu avaldas toetust justiitsministrile ja andis peaministrile volitused lõpetada justiitsministri umbusaldamise korral senine koalitsioon ning alustada läbirääkimisi Isamaaliiduga. Lisa: Res Publica toetab Vaherit

Electronic and optoelectronic device applications based on ReS2

Science.gov (United States)

Liu, Erfu; Long, Mingsheng; Wang, Yaojia; Pan, Yiming; Ho, Chinghwa; Wang, Baigeng; Miao, Feng

Rhenium disulfide (ReS2) is a unique semiconducting TMD with distorted 1T structure and weak interlayer coupling. We have previously investigated its in-plane anisotropic property and electronic applications on FET and digital inverters. In this talk, we will present high responsivity phototransistors based on few-layer ReS2. Depending on the back gate voltage, source drain bias and incident optical light intensity, the maximum attainable photoresponsivity can reach as high as 88,600 A W-1, which is one of the highest value among individual two-dimensional materials with similar device structures. Such high photoresponsivity is attributed to the increased light absorption as well as the gain enhancement due to the existence of trap states in the few-layer ReS2 flakes. The existence of trap states is proved by temperature dependent transport measurements. It further enables the detection of weak signals. Our studies underscore ReS2 as a promising material for future electronic and sensitive optoelectronic applications.

‘PhysTrack’: a Matlab based environment for video tracking of kinematics in the physics laboratory

Science.gov (United States)

Umar Hassan, Muhammad; Sabieh Anwar, Muhammad

2017-07-01

In the past two decades, several computer software tools have been developed to investigate the motion of moving bodies in physics laboratories. In this article we report a Matlab based video tracking library, PhysTrack, primarily designed to investigate kinematics. We compare PhysTrack with other commonly available video tracking tools and outline its salient features. The general methodology of the whole video tracking process is described with a step by step explanation of several functionalities. Furthermore, results of some real physics experiments are also provided to demonstrate the working of the automated video tracking, data extraction, data analysis and presentation tools that come with this development environment. We believe that PhysTrack will be valuable for the large community of physics teachers and students already employing Matlab.

Studies on electron transfer reactions: Reduction of heteropoly 10 ...

Indian Academy of Sciences (India)

Administrator

, Amat E, Genestar C and Palou J 1987 J. Radioanalytical and Nuclear Chem. 116 459. 9. Martin J F and Spence J T 1970 J. Phys. Chem. 74. 3589. 10. Ayoko G A and Olatunji M A 1983 Polyhedron 2. 577. 11. Sun J and Stanbury D M 2002 J.

Mechanisms of Neuronal Apoptosis In Vivo

Science.gov (United States)

2004-02-01

nitroproplonic acid, a compound from plants striatal tyrosine hydroxylase immunoperoxidase staining. Brain Res in the genus Astragalus. Arch Inst Cardiol...neurotransmitters stereotypic movements, and self-injurious behavior, in certain brain areas to environmental factors. There Furthermore, as adults, these...characterized by abnormal conduct such as repetitive may be related to similar abnormal behaviors of or stereotyped movements, poor skills in communica

Res Publica seisab vastu homse arvel elamisele / Siim Männik

Index Scriptorium Estoniae

Männik, Siim

2005-01-01

Ilmunud ka: Vabariik (venek.) 30. august lk. 1. Res Publica koostab praegu kohalikeks valimisteks nimekirju. Erakond ei plaani korraldada mitte ühte üleriigilist valimiskampaaniat, vaid 120 kohalikku kampaaniat, peale selle on kavas üleriigiline n.-ö. foonikampaania. Lisa: Miks valida Res Publica? Vt. samas: Sisevalimised 1.-3. septembrini

Developing Design Criteria and Scale Up Methods for Water-Stable Metal-Organic Frameworks for Adsorption Applications

Science.gov (United States)

2014-09-08

Berthelot mixing rules were applied to calculate intermolecular van der Waals interactions between water and framework atoms. All transition state...Rodrigues, A. E. J. Chem. Eng. Data 2004, 49 (4), 1095-1101. (7) Franchi , R. S.; Harlick, P. J. E.; Sayari, A. Ind. Eng. Chem. Res. 2005, 44 (21), 8007

dichlorodiazene dioxides using levulinic acid under solvent-free

Indian Academy of Sciences (India)

Administrator

43 599; (b) Tchou- bar B and Sackur O ... Bremeyer N, Smith S C, Ley S V and Gaunt M J. 2004 Angew. ... Bellesia F, Ghelfi F, Pagnoni U M and Pinetti A 1990. J. Chem. Res. ... Kronenthal D, Huang M H and Nugent W A 2004 J. Org. Chem.

Comment on “Theoretical analysis of high-field transport in graphene on a substrate” [J. Appl. Phys. 116, 034507 (2014)

International Nuclear Information System (INIS)

Tan, Michael L. P.; Arora, Vijay K.

2014-01-01

In a recent article, Serov et al. [J. Appl. Phys. 116, 034507 (2014)] claim: “This study represents the first time that the high-field behavior in graphene on a substrate was investigated taking into account intrinsic graphene properties,” ignoring the most recent anisotropic distribution function [V. K. Arora et al., J. Appl. Phys. 112, 114330 (2012)] also published in J. Appl. Phys., targeting the same experimental data [V. E. Dorgan et al., Appl. Phys. Lett. 97, 082112 (2010)]. The claim of Serov et al. of being first is refuted and many shortcomings of the hydrodynamic model for a highly quantum and degenerate graphene nanolayer are pointed out

WRF-Chem Model Simulations of Arizona Dust Storms

Science.gov (United States)

Mohebbi, A.; Chang, H. I.; Hondula, D.

2017-12-01

The online Weather Research and Forecasting model with coupled chemistry module (WRF-Chem) is applied to simulate the transport, deposition and emission of the dust aerosols in an intense dust outbreak event that took place on July 5th, 2011 over Arizona. Goddard Chemistry Aerosol Radiation and Transport (GOCART), Air Force Weather Agency (AFWA), and University of Cologne (UoC) parameterization schemes for dust emission were evaluated. The model was found to simulate well the synoptic meteorological conditions also widely documented in previous studies. The chemistry module performance in reproducing the atmospheric desert dust load was evaluated using the horizontal field of the Aerosol Optical Depth (AOD) from Moderate Resolution Imaging Spectro (MODIS) radiometer Terra/Aqua and Aerosol Robotic Network (AERONET) satellites employing standard Dark Target (DT) and Deep Blue (DB) algorithms. To assess the temporal variability of the dust storm, Particulate Matter mass concentration data (PM10 and PM2.5) from Arizona Department of Environmental Quality (AZDEQ) ground-based air quality stations were used. The promising performance of WRF-Chem indicate that the model is capable of simulating the right timing and loading of a dust event in the planetary-boundary-layer (PBL) which can be used to forecast approaching severe dust events and to communicate an effective early warning.

Secondary organic aerosol (trans)formation through aqueous phase guaiacol photonitration: a kinetic study

Science.gov (United States)

Kroflič, Ana; Grgić, Irena

2014-05-01

chromatography (HPLC). The reaction kinetics was determined and the temperature dependence of pseudo-first order rate constants was described by the Arrhenius equation. The guaiacol lifetime in the atmosphere at low temperature was predicted afterwards. Last but not least, the long-term reaction monitoring explained the absence of 6-NG in real aerosol samples analyzed by Kitanovski et al. (2012). Pöschl, U. (2005) Angew. Chem. Int. Ed. 44, 7520-7540. Heald, C.L. et al. (2005) Geophys. Res. Lett. 32, L18809-L18812. Hallquist, M. et al. (2009) Atmos. Chem. Phys. 9, 5155-5236. Lim Y.B. et al. (2010) Atmos. Chem. Phys. 10, 10521-10539. Traversi, D. et al. (2009) Environ. Int. 35, 905-910. Ervens, B. et al. (2011) Atmos. Chem. Phys. 11, 11069-11102. Kitanovski, Z. et al. (2012) J. Chromatogr. A 1268, 35-43.

Analysis of Cl…Cl and C–H…Cl intermolecular interactions ...

Indian Academy of Sciences (India)

Administrator

Rae A D and Desiraju G R 1993 J. Chem. Soc. Perkin. Trans. 2 2353. 7. Choudhury A R and Row T N G 2004 Cryst. Growth. Des. 4 47; Thalladi V R, Weiss H-C, Blдser D, Boese. R, Nangia A and Desiraju G R 1998 J. Am. Chem. Soc. 120 8702. 8. Chopra D, Cameron T S, Ferrara J D and Row T N G. 2006 J. Phys. Chem.

Gestão integrada de resíduos : o impacto ambiental

OpenAIRE

Oliveira, Rosário

2004-01-01

Faz-se uma introducão à politica de gestão integrada de resíduos para enquadrar a valorização de resíduos como política desejável para assegurar um desenvolvimento sustentado. Referem-se de seguida metodologias para avaliação do impacto ambiental da utilização de resíduos que possam ser usados como materiais de construção civil e obras públicas, ressalvando-se alguma falta de enquadramento legal.

The progress of RES environment in the most recent member states of the EU

Energy Technology Data Exchange (ETDEWEB)

Patlitzianas, Konstantinos [Management and Decision Support Systems Lab (EPU-NTUA), School of Electrical and Computer Engineering, National Technical University of Athens, 9, Iroon Polytechniou str., 15773, Athens (Greece); Karagounis, Konstantinos [National and Kapodistrian University of Athens, Dental School, 2 Thivon Str., Goudi, 11527 Athens (Greece)

2011-02-15

The most recent EU member states seem to have important Renewable Energy Sources (RES) potential. However, they have serious structural difficulties in development and integration of RES policies. Indeed, the balanced development of RES between the member states is urgent today. The penetration of the RES in these member states is related to the existence of an appropriate environment (political, economical, social, and technological). The current paper is based on an analytical review and specific PEST analysis aiming to assess the current RES environment and the progress so far in each of these most recent EU members. (author)

Hi-Res scan mode in clinical MDCT systems: Experimental assessment of spatial resolution performance.

Science.gov (United States)

Cruz-Bastida, Juan P; Gomez-Cardona, Daniel; Li, Ke; Sun, Heyi; Hsieh, Jiang; Szczykutowicz, Timothy P; Chen, Guang-Hong

2016-05-01

The introduction of a High-Resolution (Hi-Res) scan mode and another associated option that combines Hi-Res mode with the so-called High Definition (HD) reconstruction kernels (referred to as a Hi-Res/HD mode in this paper) in some multi-detector CT (MDCT) systems offers new opportunities to increase spatial resolution for some clinical applications that demand high spatial resolution. The purpose of this work was to quantify the in-plane spatial resolution along both the radial direction and tangential direction for the Hi-Res and Hi-Res/HD scan modes at different off-center positions. A technique was introduced and validated to address the signal saturation problem encountered in the attempt to quantify spatial resolution for the Hi-Res and Hi-Res/HD scan modes. Using the proposed method, the modulation transfer functions (MTFs) of a 64-slice MDCT system (Discovery CT750 HD, GE Healthcare) equipped with both Hi-Res and Hi-Res/HD modes were measured using a metal bead at nine different off-centered positions (0-16 cm with a step size of 2 cm); at each position, both conventional scans and Hi-Res scans were performed. For each type of scan and position, 80 repeated acquisitions were performed to reduce noise induced uncertainties in the MTF measurements. A total of 15 reconstruction kernels, including eight conventional kernels and seven HD kernels, were used to reconstruct CT images of the bead. An ex vivo animal study consisting of a bone fracture model was performed to corroborate the MTF results, as the detection of this high-contrast and high frequency task is predominantly determined by spatial resolution. Images of this animal model generated by different scan modes and reconstruction kernels were qualitatively compared with the MTF results. At the centered position, the use of Hi-Res mode resulted in a slight improvement in the MTF; each HD kernel generated higher spatial resolution than its counterpart conventional kernel. However, the MTF along the

Cleanup of metals and hydrocarbons contaminated soils using the ChemTech process

International Nuclear Information System (INIS)

Stephenson, R.; Yan, V.; Lim, S.

1997-01-01

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

Res Publica toetus pole aastaga üle viie protsendi tõusnud / Tuuli Koch

Index Scriptorium Estoniae

Koch, Tuuli

2006-01-01

Emori jaanuarikuu küsitluse põhjal on 22 protsendiga suurim toetajaskond Keskerakonnal, Res Publica reiting on aasta aega püsinud viie ja kolme toetusprotsendi vahel. Vt. samas: Taavi Veskimägi. 2 küsimust. Diagrammid: Res Publica valiks riigikogusse tagasi vaid kolm protsenti valijaist; Toetus Res Publicale

Revisiting long-run relations in power markets with high RES penetration

International Nuclear Information System (INIS)

Gianfreda, Angelica; Parisio, Lucia; Pelagatti, Matteo

2016-01-01

Electricity generation from renewable energy resources (RES) has become increasingly significant to reach EU and emissions reduction targets. At the same time, one of the main EU policy goals has been the creation of a common internal energy market for Europe. In this paper, we focus on these two issues previously studied separately, considering their possible interactions. We first analyze the long-run relationship between day-ahead electricity prices and fuel prices (natural gas and coal) looking at two samples of years characterized by low and high RES penetration, then we explore the integration of EU markets. We show that the electricity–fuel nexus found over 2006–2008 changed dramatically over 2010–2014 for the majority of countries considered. In particular, the long-run dependence of electricity from gas and coal prices is much lower in recent years. Furthermore, our results confirm that the considered EU countries are becoming less integrated as RES-E increases. Our findings suggest that nationally implemented policies to support renewables are successful in increasing RES penetration, but they have lessened the linkage among EU markets, then making integration more difficult to obtain. - Highlights: •RES lower the intra-daily electricity dependence from coal and natural gas. •RES affect the EU wholesale electricity market integration, studied at hourly level. •Overlapping national and supranational policies tackle the achievement of EU targets. •Strong policy coordination is required to avoid that the “greens” promote the “dirtiest”.

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

KAUST Repository

Ebner, David C.; Bagdanoff, Jeffrey T.; Ferreira, Eric M.; McFadden, Ryan; Caspi, Daniel D.; Trend, Raissa M.; Stoltz, Brian M.

2010-01-01

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.

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.

Reply to "Comment on "Benefits of Completing Homework for Students with Different Aptitudes in an Introductory Electricity and Magnetism Course""

Science.gov (United States)

Kontur, F. J.; de La Harpe, K.; Terry, N. B.

2016-01-01

We reply to Rieger, Reinsberg, and Wieman's forgoing Comment [Phys. Rev. Phys. Educ. Res., Comment on "Benefits of completing homework for students with different aptitudes in an introductory electricity and magnetism course" 12, 028001 (2016)].

Gerenciamento de resíduos odontológicos no serviço público

Directory of Open Access Journals (Sweden)

Lídia Regina da Costa Hidalgo

Full Text Available OBJETIVO: Verificar o processo de gerenciamento dos resíduos odontológicos do serviço público de saúde em 11 municípios brasileiros. MATERIAL E MÉTODO: Uma única pesquisadora realizou as visitas e as observações foram anotadas em um roteiro previamente elaborado e testado. RESULTADO: Foram visitadas 50 unidades de saúde, sendo que nenhuma apresentou cópia do plano de gerenciamento de resíduos. Do total de estabelecimentos, 62% realizavam a correta segregação dos resíduos no momento da sua geração. A presença de recipientes adequados a cada tipo de resíduo gerado no consultório odontológico foi observada em 74% dos estabelecimentos e, destes, 94% apresentavam capacidade adequada ao tipo de resíduo gerado. A identificação do tipo de resíduo nas embalagens plásticas bem como anotações identificando o estabelecimento gerador dos resíduos foram encontradas em 8% e 6%, respectivamente. Somente 21% dos estabelecimentos apresentavam locais apropriados, de acordo com as normas vigentes, para o armazenamento dos resíduos até que fosse feita a coleta externa. CONCLUSÃO: Constatou-se na presente pesquisa que a rotina adotada pela rede pública de saúde bucal, no que tange ao gerenciamento de resíduos de saúde, apresentou falhas.

Epitaxial growth of ReS2(001) thin film via deposited-Re sulfurization

Science.gov (United States)

Urakami, Noriyuki; Okuda, Tetsuya; Hashimoto, Yoshio

2018-02-01

In this paper, we present the formation of large-size rhenium disulfide (ReS2) films via the sulfurization of Re films deposited on sapphire substrates. The effects of sulfurization temperature and pressure on the crystal quality were investigated. A [001]-oriented single crystal of ReS2 films with 6 × 10 mm2 area was realized. By sulfurizing Re films at 1100 °C, ReS2 films with well-defined sharp interfaces to c-plane sapphire substrates could be formed. Below and above the sulfurization temperature of 1100 °C, incomplete sulfurization and film degradation were observed. The twofold symmetry of the monocrystalline in-plane structure composed of Re-Re bonds along with Re-S bonds pointed to a distorted 1T structure, indicating that this structure is the most stable atomic arrangement for ReS2. For a S/Re compositional ratio equal to or slightly lower than 2.0, characteristic Raman vibrational modes with the narrowest line widths were observed. The typical absorption peak of ReS2 can be detected at 1.5 eV.

Dynamique de fréquentation des grands mammifères dans une ...

African Journals Online (AJOL)

SARAH

31 juil. 2016 ... RÉSUMÉ. Objectifs : Dans le but de connaitre les animaux fréquentant les clairières (ou Baï) forestières au Gabon, une étude sur la fréquentation du Baï de Momba par les grands mammifères a été conduite durant la petite saison des pluies pendant deux mois du 19 février au 13 mars 2012. Méthodologie ...

Investigation of a Particle into Liquid Sampler to Study the Formation & Ageing of Secondary Organic Aerosol

Science.gov (United States)

Pereira, K. L.; Hamilton, J. F.; Rickard, A. R.; Bloss, W. J.; Alam, M. S.; Camredon, M.; Munoz, A.; Vazquez, M.; Rodenas, M.; Vera, T.; Borrás, E.

2012-12-01

reports of the atmospheric degradation of Methyl Chavicol. Methyl Chavicol oxidation was investigated using a series of photosmog and ozonolysis experiments with varying ratios of NOx:VOC. An extensive range of instruments were used to monitor radical and product formation [including: LIF (HOx intermediates), LOPAP (HONO), FT-IR, PTR-MS, GC-FID, and SMPS]. Samples were collected using the PILS at 30 minute intervals with filters taken at the end of each experiment for comparison. A number of key oxidation products have been identified. Time profiles can be used to determine the importance of first, second & higher oxidation products and may indicate which species are undergoing oxidation or heterogeneous reactions during aerosol ageing. This data will allow for modelled vs. measured SOA composition comparison, with the potential to determine the rates of reactions for the condensed phase oxidation products formed. References Bouvier-Brown et al., Atmos. Chem. Phys. 9, 2061-2074, 2009. Goldstein and Galbally, Environ. Sci. Technol. 41, 1514-1521, 2007. Hallquist et al., Atmos. Chem. Phys. 9, 5155-5236, 2009. Lee et al., J. Geophys. Res. 111, D17305, 2006. Misztal et al., Atmos. Chem. Phys. Discuss. 10, 1517-1557, 2010. Solomon et al., Climate Change 2007: IPCC Report. Cambridge, 2007. Zhang et al., Geophys. Res. Lett. 34, L13801, 2007.

ChemSession'09 - 6. Warsaw Seminar of the PhD Students in Chemistry - Abstracts; ChemSession'09 - 6. Warszawskie Seminarium Doktorantow Chemikow - Streszczenia

Energy Technology Data Exchange (ETDEWEB)

NONE

2009-07-01

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

ChemSession'08 - 5. Warsaw Seminar of the PhD Students in Chemistry - Abstracts; ChemSession'08 - 5. Warszawskie Seminarium Doktorantow Chemikow - Streszczenia

Energy Technology Data Exchange (ETDEWEB)

Madura, I [ed.

2008-07-01

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

MERRA Chem 3D IAU Edge Pressure, Instantaneous 3-Hourly (eta coord, 2/3x1/2L73) V5.2.0

Data.gov (United States)

National Aeronautics and Space Administration — The MAI3NECHM or inst3_3d_chm_Ne data product is the MERRA Data Assimilation System Chemistry 3-Dimensional chemistry on layer Edges that is time averaged, 3D model...

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.

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.

Shape, size and temperature dependency of thermal expansion ...

Indian Academy of Sciences (India)

M GOYAL

2018-05-19

May 19, 2018 ... Oriental J. Chem.32(4), 2193 (2016), is extended in the present study using Qi and Wang model [Mater. Chem. Phys. ... Nanomaterials; shape factor; size effect; thermal expansion; equation of state. ... als are different from that of their bulk material. ..... and 1c along with the present calculated results. It is.

Optimal control of open quantum systems: A combined surrogate Hamiltonian optimal control theory approach applied to photochemistry on surfaces

International Nuclear Information System (INIS)

Asplund, Erik; Kluener, Thorsten

2012-01-01

In this paper, control of open quantum systems with emphasis on the control of surface photochemical reactions is presented. A quantum system in a condensed phase undergoes strong dissipative processes. From a theoretical viewpoint, it is important to model such processes in a rigorous way. In this work, the description of open quantum systems is realized within the surrogate Hamiltonian approach [R. Baer and R. Kosloff, J. Chem. Phys. 106, 8862 (1997)]. An efficient and accurate method to find control fields is optimal control theory (OCT) [W. Zhu, J. Botina, and H. Rabitz, J. Chem. Phys. 108, 1953 (1998); Y. Ohtsuki, G. Turinici, and H. Rabitz, J. Chem. Phys. 120, 5509 (2004)]. To gain control of open quantum systems, the surrogate Hamiltonian approach and OCT, with time-dependent targets, are combined. Three open quantum systems are investigated by the combined method, a harmonic oscillator immersed in an ohmic bath, CO adsorbed on a platinum surface, and NO adsorbed on a nickel oxide surface. Throughout this paper, atomic units, i.e., (ℎ/2π)=m e =e=a 0 = 1, have been used unless otherwise stated.

Impact of a new wavelength-dependent representation of methane photolysis branching ratios on the modeling of Titan’s atmospheric photochemistry

Science.gov (United States)

Gans, B.; Peng, Z.; Carrasco, N.; Gauyacq, D.; Lebonnois, S.; Pernot, P.

2013-03-01

A new wavelength-dependent model for CH4 photolysis branching ratios is proposed, based on the values measured recently by Gans et al. (Gans, B. et al. [2011]. Phys. Chem. Chem. Phys. 13, 8140-8152). We quantify the impact of this representation on the predictions of a photochemical model of Titan’s atmosphere, on their precision, and compare to earlier representations. Although the observed effects on the mole fraction of the species are small (never larger than 50%), it is possible to draw some recommendations for further studies: (i) the Ly-α branching ratios of Wang et al. (Wang, J.H. et al. [2000]. J. Chem. Phys. 113, 4146-4152) used in recent models overestimate the CH2:CH3 ratio, a factor to which a lot of species are sensitive; (ii) the description of out-of-Ly-α branching ratios by the “100% CH3” scenario has to be avoided, as it can bias significantly the mole fractions of some important species (C3H8); and (iii) complementary experimental data in the 130-140 nm range would be useful to constrain the models in the Ly-α deprived 500-700 km altitude range.

RES-E Support Policies In The Baltic States: Development Aspect (Part I

Directory of Open Access Journals (Sweden)

Bobinaite V.

2015-02-01

Full Text Available Despite quite similar conditions (natural resources for electricity production from renewable energy sources (RES-E in three Baltic States (Estonia, Latvia and Lithuania, significant differences exist in these countries as to the RES-E production volume. In Latvia this volume is the highest, while in Estonia and Lithuania it is half as high. One of the factors that determine the RES-E production volumes is support policies, which in the Baltic States are different. The main objective of this work was to analyze and compare these support policies. The results have shown that for rapid RES-E development the most effective policy is to be market-oriented (as in Estonia, whereas for more stable development such policy should be producer-oriented (as in Lithuania.

Electron Energy Deposition in Atomic Nitrogen

Science.gov (United States)

1987-10-06

Jackman , and A.E.S. Green, J. Chem. Phys. 65, 154 (1976). 10. R.H. Garvey, H.S. Porter, and A.E.S. Green, J. Appl. Phys. 48, 4353 (1977). 11. R.B...Stolarski, J. Atmos. Terr. Phys. 34, 1703 (1972). 29. A.E.S. Green and T. Savada, J. Atmos. Terr. Phys. 34, 1719 (1972). 30. C.H. Jackman , R.1...S.E. Albuquerque, H 87106 Physics International, Inc. Attn: Dr. Brendan Godfrey 2700 Merced Street Dr. Thomas Hughes San Leandro, CA. 94577 Dr

Catalytic Activity and Structure Properties of Doped VOHPO4 ·0.5H2O with Nanosized Ru, Au, Fe and Mn in Benzene Hydroxylation

CSIR Research Space (South Africa)

Makgwane, PR

2013-01-01

Full Text Available . Taufiq-Yap, S. Nor Asrina, G. J. Hutchings, N. F. Dummer, and J. K. Bartley, J. Natural Gas 162, 31 (1996). 26. M. Choi, C. Han, I. T. Kim, J. C. An, J. J. Lee, H. K. Lee, and J. Shim, J. Nanosci. Nanotechnol. 11, 838 (2011). 27. K. Ki-Joong, S. Jae-Koon.... Today 111, 22 (2006). 35. R. Tanner, P. Gill, R. Wells, J. E. Bailie, G. Kelly, S. D. Jackson, and G. J. Hutchings, Phys. Chem. Chem. Phys. 2, 688 (2002). 36. C.-C. Yang, Y.-J. Lee, and J. M. Yang, J. Power Sources 188, 30 (2009). Received: 31 October...

Interactive Gaussian Graphical Models for Discovering Depth Trends in ChemCam Data

Science.gov (United States)

Oyen, D. A.; Komurlu, C.; Lanza, N. L.

2018-04-01

Interactive Gaussian graphical models discover surface compositional features on rocks in ChemCam targets. Our approach visualizes shot-to-shot relationships among LIBS observations, and identifies the wavelengths involved in the trend.

Role of the first coordination shell in determining the equilibrium structure and dynamics of simple liquids

DEFF Research Database (Denmark)

Toxværd, Søren; Dyre, J. C.

2011-01-01

. Lett. 103, 170601 (2009);10.1103/PhysRevLett.103.170601 J. Chem. Phys. 134, 214503 (2011)10.1063/1.3592709] . We present simulations of the standard Lennard-Jones liquid at several condensed-fluid state points, including a fairly low density state and a very high density state, as well as simulations...

ChemAND{sup TM} - a system health monitor for plant chemistry

Energy Technology Data Exchange (ETDEWEB)

Turner, C.W.; Mitchel, G.R.; Balakrishnan, P.V.; Tosello, G

1999-07-01

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 and feeds these parameters 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 has two analytical models developed for the balance-of-plant. 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 will be used by operations personnel to evaluate the potential for SG tube corrosion in the crevice region. 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. A second model, SLUDGE, calculates the deposit loading in the SG as a function of time, based on concentrations of corrosion product in the final feedwater and plant operating conditions. Operations personnel can use this information to predict where to inspect and when to clean. In a future development, SLUDGE will track deposit loading arising from start-up crud bursts and will be used in conjunction with the thermohydraulics code, THIRST, to

Sisetülides Res Publica heitis liidu Keskerakonnaga kõrvale / Urmas Seaver

Index Scriptorium Estoniae

Seaver, Urmas, 1973-

2005-01-01

Res Publica juhatus otsustas toetada senise koalitsiooni jätkamist Tallinnas. Res Publica ja Reformierakonna täiendatud koalitsioonileppest. Reformierakonna Tallinna piirkonna juhi Keit Pentuse hinnang võimutülile. Lisa: Võimuleppe lisa

ChemProt: A disease chemical biology database

DEFF Research Database (Denmark)

Taboureau, Olivier; Oprea, Tudor I.

2013-01-01

The integration of chemistry, biology, and informatics to study drug actions across multiple biological targets, pathways, and biological systems is an emerging paradigm in drug discovery. Rather than reducing a complex system to simplistic models, fields such as chemogenomics and translational...... informatics are seeking to build a holistic model for a better understanding of the drug pharmacology and clinical effects. Here we will present a webserver called ChemProt that can assist, in silico, the drug actions in the context of cellular and disease networks and contribute in the field of disease...... chemical biology, drug repurposing, and off-target effects prediction....

The performances of standard and ResMed masks during bag-valve-mask ventilation.

Science.gov (United States)

Lee, Hyoung Youn; Jeung, Kyung Woon; Lee, Byung Kook; Lee, Seung Joon; Jung, Yong Hun; Lee, Geo Sung; Min, Yong Il; Heo, Tag

2013-01-01

A tight mask seal is frequently difficult to obtain and maintain during single-rescuer bag-valve-mask (BVM) ventilation. The ResMed mask (Bella Vista, NSW, Australia) is a continuous-positive-airway-pressure mask (CM) designed for noninvasive ventilation. In this study, we compared the ventilation performances of a standard mask (SM) and a ResMed CM using a simulation manikin in an out-of-hospital single-rescuer BVM ventilation scenario. Thirty emergency medical technicians (EMTs) performed two 2-minute attempts to ventilate a simulation manikin using BVM ventilation, alternatively, with the SM or the ResMed CM in a randomized order. Ventilation parameters including tidal volume and peak airway pressure were measured using computer analysis software connected to the simulation manikin. Successful volume delivery was defined as delivery of 440-540 mL of tidal volume in accord with present cardiopulmonary resuscitation guidelines. BVM ventilation using the ResMed CM produced higher mean (± standard deviation) tidal volumes (452 ± 50 mL vs. 394 ± 113 mL, p = 0.014) and had a higher proportion of successful volume deliveries (65.3% vs. 26.7%, p < 0.001) than that using the SM. Peak airway pressure was higher in BVM ventilation using the ResMed CM (p = 0.035). Stomach insufflation did not occur during either method. Twenty-nine of the participants (96.7%) preferred BVM ventilation using the ResMed CM. BVM ventilations using ResMed CM resulted in a significantly higher proportion of successful volume deliveries meeting the currently recommended range of tidal volume. Clinical studies are needed to determine the value of the ResMed CM for BVM ventilation.

Biossorção de azul de metileno utilizando resíduos agroindustriais

Directory of Open Access Journals (Sweden)

Andressa C. Honorato

2015-07-01

Full Text Available O presente trabalho avaliou a capacidade de adsorção do corante azul de metileno nos resíduos da palha de milho e da bainha do palmito pupunha in natura. A caracterização dos resíduos foi determinada utilizando-se a microscopia eletrônica de varredura e espectroscopia na região do infravermelho a qual indicou a presença de grupos carboxílicos, hidroxila e carbonila. O tempo necessário para que o sistema atingisse o equilíbrio para ambos os resíduos foi de 240 min, seguindo uma cinética descrita pelo modelo de pseudo-segunda ordem. A capacidade máxima de adsorção foi de 102,8 mg g-1 para o resíduo da palha de milho, seguindo o modelo de isoterma de Langmuir e 50,9 mg g-1 para o resíduo de palmito pupunha, sendo que o modelo que melhor se ajusta foi Freundlich. Desta forma, esses resíduos são promissores para a adsorção do corante azul de metileno em efluentes.

Targeting Histone Abnormality in Triple-Negative Breast Cancer

Science.gov (United States)

2015-08-01

therapy in receptor positive breast cancer: NCIC CTG MA.17. J Natl Cancer Inst. 97:1262- 71, 2005. PMID 16145047 142. Davidson NE, O’Neill AM, Vukov AM...1000507 3. Michejda CJ, Davidson NE, and Keefer LK. Photochemical perturbation of Z=E equilibria in nitrosamines. J . Chemistry Soc. Chem. Comm. 633...634, 1976 4. Hochberg MC, Davidson NE, and Kim WS. Lupus nephritis. Johns Hopkins Med. J . 150:101-106, 1982. PMID 7062572 5. Davidson NE, Bronzert DA

RIKEN accelerator progress report, vol. 18

International Nuclear Information System (INIS)

Ambe, S.; Awaya, Y.; Gono, Y.; Inamura, T.; Kamitsubo, H.; Kitayama, S.; Odera, M.; Watanabe, T.; Yagi, E.

1985-06-01

The collaborative research using the 160 cm cyclotron and the variable frequency, heavy ion linear accelerator (RILAC) has been extensively performed in this year. In addition, an electrostatic accelerator (TANDETRON) of IMV and an ion implanter of 250 kV were dedicated to the collaborative research. During the past one year, the cyclotron was in good condition, and a new gas feed system was developed as the cyclotron ion source. The operation of the RILAC in a full 17 - 45 MHz range was realized. The TANDETRON has been steadily operated. The nuclear spectroscopy and reaction mechanism for heavy ion collision were studied. Instrument development was continued for the purpose of building the new experimental equipment for SSC. Experiments were carried out on the beam foil spectroscopy and atomic collision measuring ultra-violet ray, x-ray, Auger electrons and recoil ions. Moessbauer spectroscopy and perturbed angular correlation studies were continued. The creep and helium bubble formation in fusion reactor materials by bombarding with alpha particles and protons were studied in cooperation with the National Research Institute for Metals. The construction of the Riken Ring Cyclotron progressed. (Kako, I.)

Molecular Engineering of Liquid Crystalline Polymers

Science.gov (United States)

1992-03-27

Szasz , N. Sheppard and D. H. Rank, J. Chem. Phys., 1948, 16..704 119. P. B. Woller and E. W. Garbisch, Jr., J. Am. Chem. Soc., 1972, 94, 53 10 120. A. L...schematic representation of a sanidic (from Greek for boardlike) mesophase.202 Figure 15. a) Layer spacing d calculated according to Bragg’s law

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

Science.gov (United States)

Cox, Carey F.

2005-01-01

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

Retraction: On the origin of power-law distributions in systems with constrained phase space [Condens. Matter Phys., 2013, vol. 16, 43802

Directory of Open Access Journals (Sweden)

Editorial Board

2014-03-01

Full Text Available The article Condens. Matter Phys., 2013, vol. 16, 43802 ( DOI:10.5488/CMP.16.43802 has been retracted by the decision of the Editorial Board. There is a significant overlap with an article: Phys. Rev. E, 2006, vol. 74, 036120 ( DOI:10.1103/PhysRevE.74.036120. Appologies are offered to readers of the journal that this was not detected during the submission process.

Res Publica hakkab kaaluma Kohtla-Järve võimuliidust lahkumist / Erik Gamzejev

Index Scriptorium Estoniae

Gamzejev, Erik, 1967-

2002-01-01

Ilmunud ka: Severnoje Poberezhje 19. nov. lk. 1. Res Publica eestseisuse ettepanek Kohtla-Järve osakonnale lahkuda koalitsioonist. Osakonna juhatuse otsus esitada Hants Hint volikogu esimehe kandidaadiks. Res Publica liikmete käitumise arutelu aukohtus

Resúmenes Presentaciones de Pósteres

Directory of Open Access Journals (Sweden)

Editor Gabriel Vargas Arana

2015-12-01

Full Text Available En este artículo se pueden encontrar los resúmenes de las presentaciones de pósteres del III Congreso Latinoamericano de Plantas Medicinales, desarrollado del 12 al 14 de agosto de 2015 en la ciudad de Iquitos, Perú.

Regional modelling of polycyclic aromatic hydrocarbons: WRF-Chem-PAH model development and East Asia case studies

Science.gov (United States)

Mu, Qing; Lammel, Gerhard; Gencarelli, Christian N.; Hedgecock, Ian M.; Chen, Ying; Přibylová, Petra; Teich, Monique; Zhang, Yuxuan; Zheng, Guangjie; van Pinxteren, Dominik; Zhang, Qiang; Herrmann, Hartmut; Shiraiwa, Manabu; Spichtinger, Peter; Su, Hang; Pöschl, Ulrich; Cheng, Yafang

2017-10-01

Polycyclic aromatic hydrocarbons (PAHs) are hazardous pollutants, with increasing emissions in pace with economic development in East Asia, but their distribution and fate in the atmosphere are not yet well understood. We extended the regional atmospheric chemistry model WRF-Chem (Weather Research Forecast model with Chemistry module) to comprehensively study the atmospheric distribution and the fate of low-concentration, slowly degrading semivolatile compounds. The WRF-Chem-PAH model reflects the state-of-the-art understanding of current PAHs studies with several new or updated features. It was applied for PAHs covering a wide range of volatility and hydrophobicity, i.e. phenanthrene, chrysene and benzo[a]pyrene, in East Asia. Temporally highly resolved PAH concentrations and particulate mass fractions were evaluated against observations. The WRF-Chem-PAH model is able to reasonably well simulate the concentration levels and particulate mass fractions of PAHs near the sources and at a remote outflow region of East Asia, in high spatial and temporal resolutions. Sensitivity study shows that the heterogeneous reaction with ozone and the homogeneous reaction with the nitrate radical significantly influence the fate and distributions of PAHs. The methods to implement new species and to correct the transport problems can be applied to other newly implemented species in WRF-Chem.

2475-IJBCS-Article-Dr Traoré Mamoudou

African Journals Online (AJOL)

hp

Int. J. Biol. Chem. Sci. 9(5): 2334-2345, 2015. 2340. Tableau 1 : Macrofaune sous différents types de traitements de la variété F0. Traitements. Ordre. Famille. Genre. Espèce. Nombre par unité de surface. T1. Hyménoptères. Termitidae. Microtermes pusillus. 20±1,2. Coléoptères. Carabidae. Feronia sp. 1±0,06. Hémiptères.

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.;

Work-life balance utifrån ett arbetsgivarperspektiv : Om arbetsgivares arbete och inställning mot work-life balance

OpenAIRE

Eriksson, Johan

2014-01-01

I och med att tid spenderad på arbetsplatsen verkar fortsätta öka blir allt mindre och mindre tid kvar till familj och fritid, eller det som i denna uppsats benämns som övrigt liv. Den vanligaste orsaken till att en individ upplever obalans är att arbetssfären är för dominerande och lämnar kvar för lite tid till övriga sfärer. Därför har syftet i denna uppsats varit att öka förståelsen för hur och varför olika arbetsgivare arbetar med work-life balance samt att ta reda på vad de har för instä...

Precision Measurement of the Rovibrational Energy-Level Structure of ^{4}He^{+}_{2}

Science.gov (United States)

Semeria, Luca; Jansen, Paul; Agner, Josef A.; Schmutz, Hansjürg; Merkt, Frederic

2017-06-01

He_{2}^{+} is a three-electron system for which highly accurate ab initio calculations are possible. The latest calculations of the rovibrational energies of He_{2}^{+} by Tung et al. have a reported accuracy of 120 MHz, although they do not include relativistic and quantum electrodynamics (QED) effects. We determined the rovibrational structure of ^{4}He^{+}_{2} from measurements of the Rydberg spectrum of metastable a ^3Σ_u^+ He_{2} (He^{*}_{2} hereafter) and Rydberg-series extrapolation using multichannel quantum-defect-theory. He^{*}_{2} molecules are produced in supersonic beams with velocities tunable down to about 100 m/s by combining a cryogenic supersonic-beam source with a multistage Zeeman decelerator. They are then excited to high-np Rydberg states by single-photon excitation. In the experiments, we use a pulsed uv laser system, with a near Fourier-transform-limited bandwidth of 150 MHz. The Zeeman deceleration reduces the systematic uncertainty arising from a possible Doppler shift and greatly simplifies the spectral assignment because of its spin-rotational state selectivity. Results will be presented on the rotational structure of the lowest three vibrational levels of He^{+}_{2}. The unprecedented accuracy that we have obtained for the v^{+}=0 rotational intervals of He_{2}^{+} enables the quantification of the relativistic and QED corrections by comparison with the results of Tung et al.^a W.-C. Tung, M. Pavanello and L. Adamowicz, J. Chem. Phys., 136, 104309, 2012. C. Jungen, Elements of Quantum Defect Theory, in : Handbook of High-resolution Spectroscopy, 2001. D. Sprecher, J. Liu, T. Krähenmann, M. Schäfer, and F. Merkt, J. Chem. Phys., 140, 064304, 2014. A. W. Wiederkehr, S. D. Hogan, M. Andrist, H. Schmutz, B. Lambillotte, J. A. Agner, and F. Merkt., J. Chem. Phys., 135, 214202, 2011. M. Motsch, P. Jansen, J. A. Agner, H. Schmutz, and F. Merkt, Phys. Rev. A, 89, 043420, 2014. P. Jansen, L. Semeria, L. E. Hofer, S. Scheidegger, J. A. Agner

Res Publicat on täna vaja rohkem kui kunagi varem / Taavi Veskimägi

Index Scriptorium Estoniae

Veskimägi, Taavi, 1974-

2005-01-01

Res Publica esimees seab erakonnale ülesandeks selgitada inimestele, et Res Publicat võib usaldada. Ta selgitab, et Res Publica parempoolne poliitika tähendab ka hoolimist nendest, kes ei saa endaga hakkama. Vt. samas: Viimased kampaaniapäevad

Res Publica nõuab veel üht abilinnapea kohta / Urmas Seaver

Index Scriptorium Estoniae

Seaver, Urmas, 1973-

2005-01-01

Tallinna linnapea Tõnis Palts on seisukohal, et Reformierakond surus koalitsiooni moodustamisel Res Publicale peale ebaõiglase vastutusvaldkondade jaotuse. Res Publica peasekretär Ott Lumi ei välista võimuliidu loomist Keskerakonnaga, kui Reformierakond järeleandmisi ei tee. ERL tegi ettepaneku kokku kutsuda erakondade ümarlaud. Vt. samas intervjuud Ott Lumiga

Comment on “Stationary self-focusing of Gaussian laser beam in relativistic thermal quantum plasma” [Phys. Plasmas 20, 072703 (2013)

International Nuclear Information System (INIS)

Habibi, M.; Ghamari, F.

2014-01-01

Patil and Takale in their recent article [Phys. Plasmas 20, 072703 (2013)], by evaluating the quantum dielectric response in thermal quantum plasma, have modeled the relativistic self-focusing of Gaussian laser beam in a plasma. We have found that there are some important shortcomings and fundamental mistakes in Patil and Takale [Phys. Plasmas 20, 072703 (2013)] that we give a brief description about them and refer readers to important misconception about the use of the Fermi temperature in quantum plasmas, appearing in Patil and Takale [Phys. Plasmas 20, 072703 (2013)

Reply to the 'Comment on "Revisiting the definition of local hardness and hardness kernel"' by C. Morell, F. Guégan, W. Lamine, and H. Chermette, Phys. Chem. Chem. Phys., 2018, 20, DOI.

Science.gov (United States)

Franco-Pérez, Marco; Polanco-Ramírez, Carlos A; Gázquez, José L; Ayers, Paul W

2018-03-28

This reply complements the comment of Guégan et al. about our recent work on the revision of the local hardness and the hardness kernel concepts. Guegan et al. analyze our work using a Taylor series expansion of the energy as a functional of the electron density, to show that our procedure opens a new way to define local descriptors. In this contribution we show that the strategy we followed for the local hardness and the hardness kernel is even more general, and that it can be used to derive from a global response function its corresponding local and non-local counterparts by: (1) requiring that the integral over one of the two variables that characterizes the non-local function leads to the local function, and that the integral over the local function leads to the global response index, and (2) assuming that the global and local functions are related through the electronic density, by making use of the chain rule for functional derivatives.

Valorisation par voie hydrométallurgique de Matières Premières Secondaires Valorization of Secondary Raw Materials by hydrometallurgical way

Directory of Open Access Journals (Sweden)

Meux Eric

2013-11-01

Full Text Available Cet exposé s'intéressera à la récupération par voie hydrométallurgique de métaux contenus dans les Matières Premières Secondaires. Dans un premier temps seront abordées des généralités sur les Métaux Critiques, leur taux de recyclage et les gisements identifiés. Deux exemples de traitement seront ensuite développés : le traitement de catalyseurs d'hydrotraitement et le traitement de poudres métallifères issues de broyats d'accumulateurs par couplage électrolixiviation/électrodéposition. This talk will focus on the hydrometallurgical recovery of metals contained in secondary raw materials. At first, generalities about critical metals, their recycling rate and their identified supply will be addressed. Two examples of hydrometallurgical treatment will be then developed: the treatment of spent hydrotreating catalysts and the treatment of electrodes powders coming from grinding of spent batteries by coupling electroleaching/electrodeposition.

Revisiting support policies for RES-E adulthood: Towards market compatible schemes

International Nuclear Information System (INIS)

Huntington, Samuel C.; Rodilla, Pablo; Herrero, Ignacio; Batlle, Carlos

2017-01-01

The past two decades of growth in renewable energy sources of electricity (RES-E) have been largely driven by out-of-market support policies. These schemes were designed to drive deployment on the basis of specific subsidies sustained in time to allow for the larger costs as well as to limit investor risk. While these policies have proven to be effective, the way they have been designed to date has led to costly market distortions that are becoming more difficult to ignore as penetrations reach unpreceded levels. In the context of this growing concern, we provide a critical analysis of the design elements of RES-E support schemes, focusing on how they affect this trade-off between promoting and efficiently integrating RES-E. The emphasis is on the structure of the incentive payment, which in the end turns to be the cornerstone for an efficient integration. We conclude that, while needed, a well-designed and further developed capacity-based support mechanism complemented with ex-post compensations defined for reference benchmark plants, such as the mechanism currently implemented in Spain, is an alternative with good properties if the major goal is truly market integration. The approach is robust to future developments in technology cost, performance and market penetration of RES-E. - Highlights: • Market distortions due to RES support mechanisms are becoming difficult to ignore. • This paper provides a critical analysis of the design elements of RES support schemes. • The emphasis is on the structure of the incentive, key for an efficient integration. • We argue in favor of a further developed capacity-based support mechanism. • The incentive should be combined with the design of a set of reference plants.

A New WRF-Chem Treatment for Studying Regional Scale Impacts of Cloud-Aerosol Interactions in Parameterized Cumuli

Energy Technology Data Exchange (ETDEWEB)

Berg, Larry K.; Shrivastava, ManishKumar B.; Easter, Richard C.; Fast, Jerome D.; Chapman, Elaine G.; Liu, Ying

2015-01-01

A new treatment of cloud-aerosol interactions within parameterized shallow and deep convection has been implemented in WRF-Chem that can be used to better understand the aerosol lifecycle over regional to synoptic scales. The modifications to the model to represent cloud-aerosol interactions include treatment of the cloud dropletnumber mixing ratio; key cloud microphysical and macrophysical parameters (including the updraft fractional area, updraft and downdraft mass fluxes, and entrainment) averaged over the population of shallow clouds, or a single deep convective cloud; and vertical transport, activation/resuspension, aqueous chemistry, and wet removal of aerosol and trace gases in warm clouds. Thesechanges have been implemented in both the WRF-Chem chemistry packages as well as the Kain-Fritsch cumulus parameterization that has been modified to better represent shallow convective clouds. Preliminary testing of the modified WRF-Chem has been completed using observations from the Cumulus Humilis Aerosol Processing Study (CHAPS) as well as a high-resolution simulation that does not include parameterized convection. The simulation results are used to investigate the impact of cloud-aerosol interactions on the regional scale transport of black carbon (BC), organic aerosol (OA), and sulfate aerosol. Based on the simulations presented here, changes in the column integrated BC can be as large as -50% when cloud-aerosol interactions are considered (due largely to wet removal), or as large as +35% for sulfate in non-precipitating conditions due to the sulfate production in the parameterized clouds. The modifications to WRF-Chem version 3.2.1 are found to account for changes in the cloud drop number concentration (CDNC) and changes in the chemical composition of cloud-drop residuals in a way that is consistent with observations collected during CHAPS. Efforts are currently underway to port the changes described here to WRF-Chem version 3.5, and it is anticipated that they

ResStock Analysis Tool | Buildings | NREL

Science.gov (United States)

Energy and Cost Savings for U.S. Homes Contact Eric Wilson to learn how ResStock can benefit your approach to large-scale residential energy analysis by combining: Large public and private data sources uncovered $49 billion in potential annual utility bill savings through cost-effective energy efficiency

Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

Directory of Open Access Journals (Sweden)

João Manuel Marques Cordeiro

1998-11-01

Full Text Available Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r and g(O/H(r do not depend on them.

Res, aliquid and nihil in Suárez and modern philosophy

Directory of Open Access Journals (Sweden)

Leopoldo Prieto López

2013-07-01

Full Text Available the main relevant philosophical aspect in Suárez’s interpretation of the transcendentals is his doctrine of the notions res and aliquid. therefore, after analyzing the nature and the number of the transcendentals, as well as the relationship between them and the first principles, the article goes into a detailed historical analysis of the notions res and aliquid. With precedents in Avicenna and Duns Scotus, the ens is understood according to Suarez, negatively, as it is not nothing and, in such sense, it is something (aliquid and, positively, as it has got a quidditas and, therefore, it is res. the question of nothing (nihil is thus introduced into modern metaphysics. What’s more, the said interpretation is one of the fundamental conditions of the transformation of metaphysics in modern ontology. thus, in the post- Cartesian context of Schulmetaphysik, and its aliquitas (as non-nihil and its quiditative character (as res being presumed, the ens will be understood as an intelligible. through that, a Copernican revolution commenced that anticipated Kant himself.

Resonance Fluorescence of Many Interacting Adatoms at a Metal Surface.

Science.gov (United States)

1983-06-01

we must know the complex function f(d , which can be determined by the Sommerfeld-Hertz vector procedure,2 M 2 1 24 ,+ 2 sp (W p W2 CA) 4 62 {-L...Chem. Phys. 37: 1 (1978). 6. J. H. Eberly, Atomic Relaxation in the Presence of Intense Partially Coherent Radiation Feilds , Phys. Rev. Lett. 37

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

Science.gov (United States)

Sessions, W. R.; Fuelberg, H. E.; Kahn, R. A.; Winker, D. M.

2011-06-01

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 agreement with observed plume heights

Photodissociation of OCS: deviations between theory and experiment, and the importance of higher order correlation effects.

Science.gov (United States)

Schmidt, J A; Olsen, J M H

2014-11-14

The photodissociation of carbonyl sulfide (OCS) was investigated theoretically in a series of studies by Schmidt and co-workers. Initial studies [J. A. Schmidt, M. S. Johnson, G. C. McBane, and R. Schinke, J. Chem. Phys. 136, 131101 (2012); J. A. Schmidt, M. S. Johnson, G. C. McBane, and R. Schinke, J. Chem. Phys. 137, 054313 (2012)] found photodissociation in the first UV-band to occur mainly by excitation of the 2(1)A' (A) excited state. However, in a later study [G. C. McBane, J. A. Schmidt, M. S. Johnson, and R. Schinke, J. Chem. Phys. 138, 094314 (2013)] it was found that a significant fraction of photodissociation must occur by excitation of 1(1)A″ (B) excited state to explain the product angular distribution. The branching between excitation of the A and B excited states is determined by the magnitude of the transition dipole moment vectors in the Franck-Condon region. This study examines the sensitivity of these quantities to changes in the employed electronic structure methodology. This study benchmarks the methodology employed in previous studies against highly correlated electronic structure methods (CC3 and MRAQCC) and provide evidence in support of the picture of the OCS photodissociation process presented in [G. C. McBane, J. A. Schmidt, M. S. Johnson, and R. Schinke, J. Chem. Phys. 138, 094314 (2013)] showing that excitation of A and B electronic states both contribute significantly to the first UV absorption band of OCS. In addition, this study presents evidence in support of the assertion that the A state potential energy surface employed in previous studies underestimates the energy at highly bent geometries (γ ∼ 70°) leading to overestimated rotational energy in the product CO.

Photodissociation of OCS: Deviations between theory and experiment, and the importance of higher order correlation effects

International Nuclear Information System (INIS)

Schmidt, J. A.; Olsen, J. M. H.

2014-01-01

The photodissociation of carbonyl sulfide (OCS) was investigated theoretically in a series of studies by Schmidt and co-workers. Initial studies [J. A. Schmidt, M. S. Johnson, G. C. McBane, and R. Schinke, J. Chem. Phys. 136, 131101 (2012); J. A. Schmidt, M. S. Johnson, G. C. McBane, and R. Schinke, J. Chem. Phys. 137, 054313 (2012)] found photodissociation in the first UV-band to occur mainly by excitation of the 2 1 A ′ (A) excited state. However, in a later study [G. C. McBane, J. A. Schmidt, M. S. Johnson, and R. Schinke, J. Chem. Phys. 138, 094314 (2013)] it was found that a significant fraction of photodissociation must occur by excitation of 1 1 A ″ (B) excited state to explain the product angular distribution. The branching between excitation of the A and B excited states is determined by the magnitude of the transition dipole moment vectors in the Franck-Condon region. This study examines the sensitivity of these quantities to changes in the employed electronic structure methodology. This study benchmarks the methodology employed in previous studies against highly correlated electronic structure methods (CC3 and MRAQCC) and provide evidence in support of the picture of the OCS photodissociation process presented in [G. C. McBane, J. A. Schmidt, M. S. Johnson, and R. Schinke, J. Chem. Phys. 138, 094314 (2013)] showing that excitation of A and B electronic states both contribute significantly to the first UV absorption band of OCS. In addition, this study presents evidence in support of the assertion that the A state potential energy surface employed in previous studies underestimates the energy at highly bent geometries (γ ∼ 70°) leading to overestimated rotational energy in the product CO

The ChemChar process

International Nuclear Information System (INIS)

Manahan, S.E.; Kinner, L.L.; Larsen, D.W.

1992-01-01

This paper reports on reverse-burn gasification is a thermochemical process that offers a number of advantages over conventional incineration for the treatment of a variety of waste materials. Patented as the ChemChar Process, reverse-burn gasification can treat wastes in the forms of solids, liquids, sludges, and soils. Waste constituents are destroyed by conversion to a combustible gas and to a dry, inert, carbonaceous solid which is either non-hazardous or can be readily mixed with cement to prevent leaching of the radioactive, toxic, or heavy metal constituents that are retained in the char residue or ash. In this way, reverse-burn gasification can be a very effective method for treating organic waste sludges containing heavy metals and mixed wastes consisting of hazardous chemicals contaminated with radioactive substances. As with any gasification waste treatment process, reverse-burn gasification offers inherent advantages in the areas of destruction efficiency and emissions control. This is because, instead of an exhaust gas that must treated to control emissions, gasification produces a combustible gas that is burned. Trace levels of contaminants are destroyed in burning the gas, and a catalyst may be employed, if necessary

A scalable PC-based parallel computer for lattice QCD

International Nuclear Information System (INIS)

Fodor, Z.; Katz, S.D.; Pappa, G.

2003-01-01

A PC-based parallel computer for medium/large scale lattice QCD simulations is suggested. The Eoetvoes Univ., Inst. Theor. Phys. cluster consists of 137 Intel P4-1.7GHz nodes. Gigabit Ethernet cards are used for nearest neighbor communication in a two-dimensional mesh. The sustained performance for dynamical staggered (wilson) quarks on large lattices is around 70(110) GFlops. The exceptional price/performance ratio is below $1/Mflop

A scalable PC-based parallel computer for lattice QCD

International Nuclear Information System (INIS)

Fodor, Z.; Papp, G.

2002-09-01

A PC-based parallel computer for medium/large scale lattice QCD simulations is suggested. The Eoetvoes Univ., Inst. Theor. Phys. cluster consists of 137 Intel P4-1.7 GHz nodes. Gigabit Ethernet cards are used for nearest neighbor communication in a two-dimensional mesh. The sustained performance for dynamical staggered(wilson) quarks on large lattices is around 70(110) GFlops. The exceptional price/performance ratio is below $1/Mflop. (orig.)

Untitled

Indian Academy of Sciences (India)

Gouterman M. 1978 in The porphyrins (ed.) D Dolphin (New York: Academic Press) vol.3, pp. 157–231. Gouterman M, Schwarz F P, Smith PD and Dolphin D 1973 J. Chem. Phys. 59 676. Merkel P. P and Kearns D R 1972 J. Am. Chem. Soc. 94 7241. Norris Jr J R and Meiser D (eds) 1989 Photochemical emergy conversion ...

Shift in detrital sedimentation in the eastern Bay of Bengal during the late Quaternary

Digital Repository Service at National Institute of Oceanography (India)

PrakashBabu, C.; Pattan, J.N.; Dutta, K.; Basavaiah, N.; Prasad, G.V.K.; Ray, D.K.; Govil, P.

Prasad G V, Dutta K and Ray D K 2008 Radiocar- bon AMS at IOP: System improvements and dating of groundwater from Bhadrak district, Orissa; Nucl. Instr. Meth. Phys. Res. (B) 266 1833–1836. Sahota J T S, Robinson S G and Oldfield F 1995 Mag- netic... of catalytically condensed carbon for use in accelerator mass spectrometry; Nucl. Instr. Meth. Phys. Res. (B) 5 289–293. Wedepohl K H 1991 The composition of the upper earth’s crust and the natural cycles of selected metals. Metals in natural raw materials. Natural...

A water soluble heteropolyoxotungstate as a selective, efficient and ...

Indian Academy of Sciences (India)

Administrator

In the catalytic system described here product isolation is easy, and the aqueous catalyst solution can be re-used several times with little loss in ... tle loss in the total amount of the heavy metal, which makes the overall process green ..... Chem. Res. 27 387. 12. Waters T, O'Hair R A J and Wedd A G 2003 J. Am. Chem. Soc.

Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

DEFF Research Database (Denmark)

Svendsen, Casper Steinmann; Blædel, Kristoffer; Christensen, Anders S

2013-01-01

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiq......An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...... such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase....

Communication: Unraveling the 4He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@4He300/TiO2(110)

Science.gov (United States)

de Lara-Castells, María Pilar; Aguirre, Néstor F.; Stoll, Hermann; Mitrushchenkov, Alexander O.; Mateo, David; Pi, Martí

2015-04-01

An ab-initio-based methodological scheme for He-surface interactions and zero-temperature time-dependent density functional theory for superfluid 4He droplets motion are combined to follow the short-time collision dynamics of the Au@4He300 system with the TiO2(110) surface. This composite approach demonstrates the 4He droplet-assisted sticking of the metal species to the surface at low landing energy (below 0.15 eV/atom), thus providing the first theoretical evidence of the experimentally observed 4He droplet-mediated soft-landing deposition of metal nanoparticles on solid surfaces [Mozhayskiy et al., J. Chem. Phys. 127, 094701 (2007) and Loginov et al., J. Phys. Chem. A 115, 7199 (2011)].

Reconciling semiclassical and Bohmian mechanics. V. Wavepacket dynamics

International Nuclear Information System (INIS)

Poirier, Bill

2008-01-01

In previous articles [B. Poirier J. Chem. Phys. 121, 4501 (2004); C. Trahan and B. Poirier, ibid. 124, 034115 (2006); 124, 034116 (2006); B. Poirier and G. Parlant, J. Phys. Chem. A 111, 10400 (2007)] a bipolar counterpropagating wave decomposition, ψ=ψ + +ψ - , was presented for stationary states ψ of the one-dimensional Schroedinger equation, such that the components ψ ± approach their semiclassical Wentzel-Kramers-Brillouin analogs in the large action limit. The corresponding bipolar quantum trajectories are classical-like and well behaved, even when ψ has many nodes, or is wildly oscillatory. In this paper, the method is generalized for time-dependent wavepacket dynamics applications and applied to several benchmark problems, including multisurface systems with nonadiabatic coupling

Hierarchical architecture of ReS_2/rGO composites with enhanced electrochemical properties for lithium-ion batteries

International Nuclear Information System (INIS)

Qi, Fei; Chen, Yuanfu; Zheng, Binjie; He, Jiarui; Li, Qian; Wang, Xinqiang; Lin, Jie; Zhou, Jinhao; Yu, Bo; Li, Pingjian; Zhang, Wanli

2017-01-01

Highlights: • The ReS_2/rGO composites have been synthesized by a facile one-pot method. • The ReS_2/rGO composites exhibit hierarchical architecture. • The ReS_2/rGO composites deliver better electrochemical performances than ReS_2. • The enhanced performance is due to porous and conductive structure of ReS_2/rGO. - Abstract: Rhenium disulfide (ReS_2), a two-dimensional (2D) semiconductor, has attracted more and more attention due to its unique anisotropic electronic, optical, mechanical properties. However, the facile synthesis and electrochemical property of ReS_2 and its composite are still necessary to be researched. In this study, for the first time, the ReS_2/reduced graphene oxide (rGO) composites have been synthesized through a facile and one-pot hydrothermal method. The ReS_2/rGO composites exhibit a hierarchical, interconnected, and porous architecture constructed by nanosheets. As anode for lithium-ion batteries, the as-synthesized ReS_2/rGO composites deliver a large initial capacity of 918 mAh g"−"1 at 0.2 C. In addition, the ReS_2/rGO composites exhibit much better electrochemical cycling stability and rate capability than that of bare ReS_2. The significant enhancement in electrochemical property can be attributed to its unique architecture constructed by nanosheets and porous structure, which can allow for easy electrolyte infiltration, efficient electron transfer, and ionic diffusion. Furthermore, the graphene with high electronic conductivity can provide good conductive passageways. The facile synthesis approach can be extended to prepare other 2D transition metal dichalcogenides semiconductors for energy storage and catalytic application.

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.

Regulatory design for RES-E support mechanisms: Learning curves, market structure, and burden-sharing

International Nuclear Information System (INIS)

Batlle, C.; Pérez-Arriaga, I.J.; Zambrano-Barragán, P.

2012-01-01

Drawing from relevant experiences in power systems around the world, this paper offers a review of existing policy support mechanisms for RES-E, with a detailed analysis of their regulatory implications. While recent studies provide an account of current RES-E support systems, in this paper we focus on some of the impacts these mechanisms have on the overall energy market structure and its performance. Given the rising importance of RES-E in systems everywhere, these impacts should no longer be overlooked. - Highlights: ► This paper offers a critical review of RES-E support mechanisms and their regulatory implications. ► The discussion focuses on how the different schemes impact the performance of the energy markets. ► We propose to redesign of current RES-E mechanisms to optimize incentives and market performance. ► Our recommendation is also to gradually move from price-based mechanisms to auctions.

ARPA-NRL Laser Program - Semiannual Technical Report to Defense Advanced Research Projects Agency, 1 January 1974-30 June 1974

Science.gov (United States)

1975-04-01

Johnson and R.G, Fijw!’r, I. Chem. I’hys P. Millet , i. Salamero, n. Brunei, J. Goly, Ü. Bl.inc, and J, L. fuysslri...Chem Phys. 53, 1004 (1970). i «. wnem. ’Reference 4. ’P. Millet , Y. Salamero, H. Brunei, ,1. Galv. D. Blanc and J.L. reysster, J, Chem...1973) . 7. N. Djeu and R. Burnham, to be published. 8. P. Jean , M. Martin, J.P. Barrat, and J.L. Cojan, Compt. Rend. 264B, 609 (1967). 9. J.P

Improving Science Teacher Preparation through the APS PhysTEC and NSF Noyce Programs

Science.gov (United States)

Williams, Tasha; Tyler, Micheal; van Duzor, Andrea; Sabella, Mel

2013-03-01

Central to the recruitment of students into science teaching at a school like CSU, is a focus on the professional nature of teaching. The purpose of this focus is twofold: it serves to change student perceptions about teaching and it prepares students to become teachers who value continued professional development and value the science education research literature. The Noyce and PhysTEC programs at CSU place the professional nature of teaching front and center by involving students in education research projects, paid internships, attendance at conferences, and participation in a new Teacher Immersion Institute and a Science Education Journal Reading Class. This poster will focus on specific components of our teacher preparation program that were developed through these two programs. In addition we will describe how these new components provide students with diverse experiences in the teaching of science to students in the urban school district. Supported by the NSF Noyce Program (0833251) and the APS PhysTEC Program.

Copépodes, Cladocères et Rotifères du lac Sidi M'hamed Benali (Algérie Nord-Occidentale

Directory of Open Access Journals (Sweden)

Mohamed Ali Bouzidi

2010-03-01

Full Text Available En 2008, 33 espèces de Cladocères, Copépodes et Rotifères ont été observées dans le lac Sidi M'hamed Benali (contre 12 seulement en 1992.Les Copépodes dominent en mars, avril, juillet, août et septembre, avec respectivement des dominances (Do égales à : 56,6 %, 55,0 %, 55,0 %, 46,4 % et 90,0 %. Les Cladocères dominent en février (Do = 37,2 %, mai (Do = 47,4 % et décembre (Do = 48,6 %. Les Rotifères sont extrêmement abondants et présentent une large dominance en janvier (Do = 95,3 %. La population zooplanctonique est très faible en juillet et en août. Au cours de l'année le peuplement varie en fonction de la température, des conditions hydrologiques, de l'abondance de la nourriture et de la prédation par les poissons.In 2008, 33 species of Cladocers, Copepods and Rotifers have been observed in Sidi M’hamed Benali Lake (against only 12 species in 1992. The Copepods dominate in March, April, July, August and September, respectively with dominance (Do equal to 56.6 %, 55.0 %, 55.0 %, 46.4 % and 90.0 %. Cladocers dominated in February (Do = 37.2 %, May (Do = 47.4 % and December (Do = 48.6 %. The rotifers are extremely abundant and have a wide dominance in January (Do = 95.3%. The zooplankton population is very low in July and August. During the year, the population varies with temperature, water conditions, abundance of food and predation by fishes.

Res Publica tähistab sünnipäeva konverentsiga / Lauri Tankler

Index Scriptorium Estoniae

Tankler, Lauri

2003-01-01

Ilmunud ka: Võta Võim : na russkom jazõke 3. dets. lk. 3. Res Publica saab 2-aastaseks, mille puhul korraldatakse konverents "Riik ja Res Publica". Vt. samas: Selle aasta veebruaris said kuldmärgid

Alkali trace elements in Gale crater, Mars, with ChemCam: Calibration update and geological implications

Science.gov (United States)

Payré, V.; Fabre, C.; Cousin, A.; Sautter, V.; Wiens, R. C.; Forni, O.; Gasnault, O.; Mangold, N.; Meslin, P.-Y.; Lasue, J.; Ollila, A.; Rapin, W.; Maurice, S.; Nachon, M.; Le Deit, L.; Lanza, N.; Clegg, S.

2017-03-01

The Chemistry Camera (ChemCam) instrument onboard Curiosity can detect minor and trace elements such as lithium, strontium, rubidium, and barium. Their abundances can provide some insights about Mars' magmatic history and sedimentary processes. We focus on developing new quantitative models for these elements by using a new laboratory database (more than 400 samples) that displays diverse compositions that are more relevant for Gale crater than the previous ChemCam database. These models are based on univariate calibration curves. For each element, the best model is selected depending on the results obtained by using the ChemCam calibration targets onboard Curiosity. New quantifications of Li, Sr, Rb, and Ba in Gale samples have been obtained for the first 1000 Martian days. Comparing these data in alkaline and magnesian rocks with the felsic and mafic clasts from the Martian meteorite NWA7533—from approximately the same geologic period—we observe a similar behavior: Sr, Rb, and Ba are more concentrated in soluble- and incompatible-element-rich mineral phases (Si, Al, and alkali-rich). Correlations between these trace elements and potassium in materials analyzed by ChemCam reveal a strong affinity with K-bearing phases such as feldspars, K-phyllosilicates, and potentially micas in igneous and sedimentary rocks. However, lithium is found in comparable abundances in alkali-rich and magnesium-rich Gale rocks. This very soluble element can be associated with both alkali and Mg-Fe phases such as pyroxene and feldspar. These observations of Li, Sr, Rb, and Ba mineralogical associations highlight their substitution with potassium and their incompatibility in magmatic melts.

Analysis of the laser photoelectron spectrum of CH-2

International Nuclear Information System (INIS)

Bunker, P.R.; Sears, T.J.

1985-01-01

We have simulated the photoelectron spectrum of CH - 2 using the model described previously [Sears and Bunker, J. Chem. Phys. 79, 5265 (1983)]. The optimization of the fit of the simulated spectrum to the recently observed spectrum of Lineberger and co-workers [J. Chem. Phys. 81, 1048 (1984) and preceding paper] has enabled us to determine the rotation-bending energy levels of triplet CH 2 over an energy range of more than 1 eV. It has also enabled us to determine that the rotational temperature of the CH - 2 in the experiment is 220 K and that, for v 2 = 1, the vibrational temperature is 680 K. For CH - 2 we determine that a/sub e/ = 103 0 and that ν 2 = 1230 cm -1 . The singlet--triplet splitting in methylene is determined to be 3150 +- 30 cm -1 (0.3905 +- 0.004 eV, 9.01 +- 0.09 kcal/mol) from the photoelectron spectrum, in excellent agreement with the more accurate value previously obtained from LMR spectroscopy [McKellar et al., J. Chem. Phys. 79, 5251 (1983)] of 3165 +- 20 cm -1 (0.3924 +- 0.0025 eV, 9.05 +- 0.06 kcal/mol), and the electron affinity of triplet CH 2 is determined to be 0.652 +- 0.006 eV

Infrared Spectroscopy of Two Isomers of the OCS-CS_{2} Complex

Science.gov (United States)

Oliaee, J. N.; Dehghany, M.; Afshari, Mahin; Moazzen-Ahmadi, N.; McKellar, A. R. W.

2009-06-01

A second isomer of OCS-CS_{2} complex, with a nonplanar cross-shaped structure, has been studied for the first time by analysing an infrared band in the region of the OCS stretching vibration (2062 cm^{-1}). This isomer has C_{s} symmetry and the observed band consists of purely c-type rotational transitions. The ground state rotational parameters are found to be A=0.07306 cm^{-1}, B=0.03325 cm^{-1} and C=0.02879 cm^{-1}, in good agreement with a previous semi-empirical calculation. In addition, a hybrid band with a- and b-type rotational transitions has been assigned to be due to the known planar form of OCS-CS_{2}, as previously studied by microwave spectroscopy. The spectra were recorded using a rapid-scan tunable diode laser spectrometer to probe a pulsed supersonic jet expansion. Calculations indicate that the planar isomer of OCS-CS_{2} is the lowest in energy, in contrast to CO_{2}-CS_{2} where the crossed form is believed to be the lowest. J. J. Newby, M. M. Serafin, R. A. Peebles and S. A. Peebles, Phys. Chem. Chem. Phys. 7, 487 (2005). C. C. Dutton, D. A. Dows, R. Eikey, S. Evans and R. A. Beaudet, J. Phys. Chem. A 102, 6904 (1998).

High-Resolution Infrared Spectroscopy of Imidazole Clusters in Helium Droplets Using Quantum Cascade Lasers

Science.gov (United States)

Mani, Devendra; Can, Cihad; Pal, Nitish; Schwaab, Gerhard; Havenith, Martina

2017-06-01

Imidazole ring is a part of many biologically important molecules and drugs. Imidazole monomer, dimer and its complexes with water have earlier been studied using infrared spectroscopy in helium droplets^{1,2} and molecular beams^{3}. These studies were focussed on the N-H and O-H stretch regions, covering the spectral region of 3200-3800 \\wn. We have extended the studies on imidazole clusters into the ring vibration region. The imidazole clusters were isolated in helium droplets and were probed using a combination of infrared spectroscopy and mass spectrometry. The spectra in the region of 1000-1100 \\wn and 1300-1460 \\wn were recorded using quantum cascade lasers. Some of the observed bands could be assigned to imidazole monomer and higher order imidazole clusters, using pickup curve analysis and ab initio calculations. Work is still in progress. The results will be discussed in detail in the talk. References: 1) M.Y. Choi and R.E. Miller, J. Phys. Chem. A, 110, 9344 (2006). 2) M.Y. Choi and R.E. Miller, Chem. Phys. Lett., 477, 276 (2009). 3) J. Zischang, J. J. Lee and M. Suhm, J. Chem. Phys., 135, 061102 (2011). Note: This work was supported by the Cluster of Excellence RESOLV (Ruhr-Universitat EXC1069) funded by the Deutsche Forschungsgemeinschaft.

Res Publica presidendikandidaatide nimed selguvad neljapäevaks / Rauno Veri, Urmo Kübar

Index Scriptorium Estoniae

Veri, Rauno, 1978-

2006-01-01

Res Publica, Isamaaliit, Reformierakond, SDE ja Keskerakond otsivad ühist presidendikandidaati, ainsa parlamendierakonnana ei osale läbirääkimistel Rahvaliit. Reformierakonna, SDE presidendikandidaatidest; Res Publica naiskogu ja Väärikate Kogu ühisavaldusest

Cardiovascular Small Heat Shock Protein HSPB7 Is a Kinetically Privileged Reactive Electrophilic Species (RES) Sensor.

Science.gov (United States)

Surya, Sanjna L; Long, Marcus J C; Urul, Daniel A; Zhao, Yi; Mercer, Emily J; EIsaid, Islam M; Evans, Todd; Aye, Yimon

2018-02-08

Small heat shock protein (sHSP)-B7 (HSPB7) is a muscle-specific member of the non-ATP-dependent sHSPs. The precise role of HSPB7 is enigmatic. Here, we disclose that zebrafish Hspb7 is a kinetically privileged sensor that is able to react rapidly with native reactive electrophilic species (RES), when only substoichiometric amounts of RES are available in proximity to Hspb7 expressed in living cells. Among the two Hspb7-cysteines, this RES sensing is fulfilled by a single cysteine (C117). Purification and characterizations in vitro reveal that the rate for RES adduction is among the most efficient reported for protein-cysteines with native carbonyl-based RES. Covalent-ligand binding is accompanied by structural changes (increase in β-sheet-content), based on circular dichroism analysis. Among the two cysteines, only C117 is conserved across vertebrates; we show that the human ortholog is also capable of RES sensing in cells. Furthermore, a cancer-relevant missense mutation reduces this RES-sensing property. This evolutionarily conserved cysteine-biosensor may play a redox-regulatory role in cardioprotection.

Res-Parity: Parity Violation in Inelastic scattering at Low Q2

International Nuclear Information System (INIS)

Paul Reimer; Peter Bosted; John Arrington; Hamlet Mkrtchyan; Xiaochao Zheng

2006-01-01

Parity violating electron scattering has become a well established tool which has been used, for example, to probe the Standard Model and the strange-quark contribution to the nucleon. While much of this work has focused on elastic scattering, the RES-Parity experiment, which has been proposed to take place at Jefferson Laboratory, would focus on inelastic scattering in the low-Q 2 , low-W domain. RES-Parity would search for evidence of quark-hadron duality and resonance structure with parity violation in the resonance region. In terms of parity violation, this region is essentially unexplored, but the interpretation of other high-precision electron scattering experiments will rely on a reasonable understanding of scattering at lower energy and low-W through the effects of radiative corrections. RES-Parity would also study nuclear effects with the weak current. Because of the intrinsic broad band energy spectrum of neutrino beams, neutrino experiments are necessarily dependent on an untested, implicit assumption that these effects are identical to electromagnetic nuclear effects. RES-Parity is a relatively straight forward experiment. With a large expected asymmetry (∼ 0.5 x 10 -4 ) these studies may be completed with in a relatively brief period

Distribution of costs induced by the integration of RES-E power

International Nuclear Information System (INIS)

Barth, Ruediger; Weber, Christoph; Swider, Derk J.

2008-01-01

This article focuses on the distribution of costs induced by the integration of electricity generation from renewable energy sources (RES-E). The treatment to distribute these costs on different market actors is crucial for its development. For this purpose, individual actors of electricity markets and several cost categories are identified. According to the defined cost structure, possible treatments to distribute the individual cost categories on different relevant actors are described. Finally, an evaluation of the cost distribution treatments based on an economic analysis is given. Economic efficiency recommends that clearly attributable (shallow) grid connection as well as (deep) grid costs are charged to the corresponding RES-E producer and that the RES-E producers are also charged the regulating power costs. However, deep grid integration costs should be updated to reflect evolving scarcities. Also regulating power costs should reflect actual scarcity and thus be symmetric and based on real-time prices, taking into account the overall system imbalance. Moreover, the time span between the closure of the spot market and actual delivery should be chosen as short as possible to enable accurate RES-E production forecasts

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.

Mobilidade de metais pesados em solo tratado com resíduo siderúrgico ácido

Directory of Open Access Journals (Sweden)

N. M. B. Amaral Sobrinho

1998-06-01

Full Text Available Amostras do horizonte Bt de um Podzólico Vermelho-Amarelo (PV, predominante no aterro-piloto de resíduos industriais (ARSI da Companhia Siderúrgica Nacional (CSN, foram acondicionadas, em 1992, em colunas de vidro com 5,4 cm de diâmetro e 37 cm de altura. Sobre essas amostras de solo foram colocadas amostras de um resíduo ácido da CSN na proporção solo-resíduo de 4:1 (conforme a concepção básica do projeto do ARSI. Tal sistema resíduo-solo foi lixiviado com 50 volumes-poro de água deionizada, com pH 4,5, com o objetivo de avaliar a movimentação de Cr, Mn, Ni, Cu, Zn, Cd e Pb nas colunas. Depois da lixiviação, removeu-se o resíduo do topo das colunas, e seccionaram-se as amostras de solo em 4 partes iguais. Os metais pesados das amostras do resíduo e do solo foram extraídos seqüencialmente. 0 Pb, Cu e Cr mobilizados do resíduo ficaram retidos nos primeiros 5 cm da coluna de solo. 0 Zn, Mn, Ni e Cd tiveram aumento da concentração em profundidade. Nos efluentes das colunas com o resíduo, foram observadas concentrações de Mn e Ni bem superiores aos padrões permitidos pela Fundação Estadual de Engenharia do Meio Ambiente (FEEMA, 1985.

Epidemiology of Chronic Wasting Disease: PrP(res) Detection, Shedding, and Environmental Contamination

National Research Council Canada - National Science Library

Williams, Elizabeth S; Miller, Michael W; Lewis, Randolf V; Raisbeck, Merl F; Cook, Walter W

2004-01-01

.... The specific goals of these studies are to develop sensitive as says for PrP(exp res) as a marker for infectivity, and use these techniques to monitor the dynamics and modes of shedding of PrP(exp res...

Room temperature synthesis of ReS2 through aqueous perrhenate sulfidation

Science.gov (United States)

Borowiec, Joanna; Gillin, William P.; Willis, Maureen A. C.; Boi, Filippo S.; He, Y.; Wen, J. Q.; Wang, S. L.; Schulz, Leander

2018-02-01

In this study, a direct sulfidation reaction of ammonium perrhenate (NH4ReO4) leading to a synthesis of rhenium disulfide (ReS2) is demonstrated. These findings reveal the first example of a simplistic bottom-up approach to the chemical synthesis of crystalline ReS2. The reaction presented here takes place at room temperature, in an ambient and solvent-free environment and without the necessity of a catalyst. The atomic composition and structure of the as-synthesized product were characterized using several analysis techniques including energy dispersive x-ray spectroscopy, x-ray photoelectron spectroscopy, x-ray diffraction, transmission electron microscopy, Raman spectroscopy, thermogravimetric analysis and differential scanning calorimetry. The results indicated the formation of a lower symmetry (1Tʹ) ReS2 with a low degree of layer stacking.

Electrostatic Plugging of Multidipole Cusps.

Science.gov (United States)

1982-05-01

8217, -) V0 100 I-’ 60 00 0> :oc 0 \\0H U 0 0- 0- -L 0 0- P4 A- 602- 179 MASS SPECTROMETER CIRCUIT CHME P OGA- SWOT Figue 1. Shemaic f eteralXly...2R. L. Hirsch, J. Appl . Phys. 38, 4522 (1967). 3N. Hershkowitz K. N. Leung, and T. Romesser, Phys. Rev. Lett. 5. 277 (1975 1. 4A. Kitsunezaki, M...R. T. Carpenter, submitted to J. Appl . Phys. 1OD. Rapp and P. Englander-Golden, J. Chem. Phys. 3, 1464 (1965). "A. Lang and N. Hershkowitz, J. Appl

Dynamics of an excess hole in the 1-methyl-1-butyl-pyrrolidinium dicyanamide ionic-liquid

Science.gov (United States)

Wu, Fei; Xu, Changhui; Margulis, Claudio J.

2018-05-01

In a set of recent publications [C. J. Margulis et al., J. Am. Chem. Soc. 133, 20186 (2011); C. H. Xu et al., J. Am. Chem. Soc. 135, 17528 (2013); C. H. Xu and C. J. Margulis, J. Phys. Chem. B 119, 532 (2015); and K. B. Dhungana et al., J. Phys. Chem. B 121, 8809 (2017)], we explored for selected ionic liquids the early stages of excess charge localization and reactivity relevant both to electrochemical and radiation chemistry processes. In particular, Xu and Margulis [J. Phys. Chem. B 119, 532 (2015)] explored the dynamics of an excess electron in 1-methyl-1-butyl-pyrrolidinium dicyanamide. When electrons are produced from an ionic liquid, the more elusive hole species are also generated. Depending on the nature of cations and anions and the relative alignment of their electronic states in the condensed phase, the very early hole species can nominally be neutral radicals—if the electron is generated from anions—or doubly charged radical cations if their origin is from cations. However, in reality early excess charge localization is more complex and often involves more than one ion. The dynamics and the transient spectroscopy of the hole are the main objects of this study. We find that in the case of 1-methyl-1-butyl-pyrrolidinium dicyanamide, it is the anions that can most easily lose an electron becoming radical species, and that hole localization is mostly on anionic nitrogen. We also find that the driving force for localization of an excess hole appears to be smaller than that for an excess electron in 1-methyl-1-butyl-pyrrolidinium dicyanamide. The early transient hole species can absorb light in the visible, ultraviolet, and near infrared regions, and we are able to identify the type of states being connected by these transitions.

Res Publica jäi järjekordselt ilma mitmest nimekast liikmest / Tuuli Koch, Kärt Anvelt

Index Scriptorium Estoniae

Koch, Tuuli

2005-01-01

Oma lahkumiset Res Publicast teatasid erakonna esimene esimees Rein Taagepera, tema abikaasa Mare Taagepera, akadeemik Jaan Einasto ja 2002. aastal erakonna esimeheks kandideerinud Lauri Aaspõllu. Rein Taagepera põhjendas otsust Res Publica liikumisega paremtsentrist paremäärmusse. Lisa: Tuntud inimesi, kes seni Res Publicast lahkunud. Vt. samas lühiintervjuud Jaan Einastoga: Res Publica peab tegema koostööd

Growth of CdS nanoparticles by chemical method and its ...

Indian Academy of Sciences (India)

carbon film supported on the copper grid and was kept for some time for drying. Transmission electron ... Wang et al obtained CdS nanoparticles having a band gap of. 2.79 eV [21]. .... [16] S Yu, Y Wu, J Yang, Z Han, Y Quan, X Liu and Y Xie, Chem. Matter 10 ... [22] U K Gautam, R Seshadri and C N R Rao, Chem. Phys. Lett.

The defective nature of ice Ic and its implications for atmospheric science

Science.gov (United States)

Kuhs, W. F.; Hansen, T. C.

2009-04-01

) Evidence that nitric acid increases relative humidity in low-temperature cirrus clouds. Science 303, 516-520. [4] T Peter, C Marcolli, P Spaichinger, T Corti, MC Baker & T Koop (2006) When dry air is too humid. Science 314, 1399-1402. [5] JE Shilling, MA Tolbert, OB Toon, EJ Jensen, BJ Murray & AK Bertram (2006) Measurements of the vapor pressure of cubic ice and their implications for atmospheric ice clouds. Geophys.Res.Lett. 33, 026671. [6] TC Hansen, MM Koza & WF Kuhs (2008) Formation and annealing of cubic ice: I Modelling of stacking faults. J.Phys.Cond.Matt. 20, 285104. [7] TC Hansen, MM Koza, P Lindner & WF Kuhs (2008) Formation and annealing of cubic ice: II. Kinetic study. J.Phys.Cond.Matt. 20, 285105. [8] WF Kuhs, G Genov, DK Staykova & AN Salamatin (2004) Ice perfection and the onset of anomalous preservation of gas hydrates. Phys.Chem.Chem.Phys. 6, 4917-4920. [9] BJ Murray, DA Knopf & AK Bertram (2005) The formation of cubic ice under conditions relevant to Earth's atmosphere. Nature 434, 292-205.

Riigikogu aseesimeeste valimine tekitas paksu verd : Res Publical riigikogu juhatuses kaks kohta / Katrin Pauts

Index Scriptorium Estoniae

Pauts, Katrin, 1977-

2005-01-01

Riigikogu aseesimeesteks valiti Res Publica liige Taavi Veskimägi ja Keskerakonna liige Toomas Varek. Opositsiooniparteil Res Publica on nüüd juhatuses kaks kohta. Erakondade juhtpoliitikute kommentaare

Retrieval of water vapor column abundance and aerosol properties from ChemCam passive sky spectroscopy

Science.gov (United States)

McConnochie, Timothy H.; Smith, Michael D.; Wolff, Michael J.; Bender, Steve; Lemmon, Mark; Wiens, Roger C.; Maurice, Sylvestre; Gasnault, Olivier; Lasue, Jeremie; Meslin, Pierre-Yves; Harri, Ari-Matti; Genzer, Maria; Kemppinen, Osku; Martínez, Germán M.; DeFlores, Lauren; Blaney, Diana; Johnson, Jeffrey R.; Bell, James F.

2018-06-01

We derive water vapor column abundances and aerosol properties from Mars Science Laboratory (MSL) ChemCam passive mode observations of scattered sky light. This paper covers the methodology and initial results for water vapor and also provides preliminary results for aerosols. The data set presented here includes the results of 113 observations spanning from Mars Year 31 Ls = 291° (March 30, 2013) to Mars Year 33 Ls= 127° (March 24, 2016). Each ChemCam passive sky observation acquires spectra at two different elevation angles. We fit these spectra with a discrete-ordinates multiple scattering radiative transfer model, using the correlated-k approximation for gas absorption bands. The retrieval proceeds by first fitting the continuum of the ratio of the two elevation angles to solve for aerosol properties, and then fitting the continuum-removed ratio to solve for gas abundances. The final step of the retrieval makes use of the observed CO2 absorptions and the known CO2 abundance to correct the retrieved water vapor abundance for the effects of the vertical distribution of scattering aerosols and to derive an aerosol scale height parameter. Our water vapor results give water vapor column abundance with a precision of ±0.6 precipitable microns and systematic errors no larger than ±0.3 precipitable microns, assuming uniform vertical mixing. The ChemCam-retrieved water abundances show, with only a few exceptions, the same seasonal behavior and the same timing of seasonal minima and maxima as the TES, CRISM, and REMS-H data sets that we compare them to. However ChemCam-retrieved water abundances are generally lower than zonal and regional scale from-orbit water vapor data, while at the same time being significantly larger than pre-dawn REMS-H abundances. Pending further analysis of REMS-H volume mixing ratio uncertainties, the differences between ChemCam and REMS-H pre-dawn mixing ratios appear to be much too large to be explained by large scale circulations and thus

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

Alkali trace elements in Gale crater, Mars, with ChemCam: Calibration update and geological implications

International Nuclear Information System (INIS)

Payre, Valerie; Fabre, Cecile; Cousin, Agnes; Sautter, Violaine; Wiens, Roger Craig

2017-01-01

The Chemistry Camera (ChemCam) instrument onboard Curiosity can detect minor and trace elements such as lithium, strontium, rubidium, and barium. Their abundances can provide some insights about Mars' magmatic history and sedimentary processes. We focus on developing new quantitative models for these elements by using a new laboratory database (more than 400 samples) that displays diverse compositions that are more relevant for Gale crater than the previous ChemCam database. These models are based on univariate calibration curves. For each element, the best model is selected depending on the results obtained by using the ChemCam calibration targets onboard Curiosity. New quantifications of Li, Sr, Rb, and Ba in Gale samples have been obtained for the first 1000 Martian days. Comparing these data in alkaline and magnesian rocks with the felsic and mafic clasts from the Martian meteorite NWA7533—from approximately the same geologic period—we observe a similar behavior: Sr, Rb, and Ba are more concentrated in soluble- and incompatible-element-rich mineral phases (Si, Al, and alkali-rich). Correlations between these trace elements and potassium in materials analyzed by ChemCam reveal a strong affinity with K-bearing phases such as feldspars, K-phyllosilicates, and potentially micas in igneous and sedimentary rocks. However, lithium is found in comparable abundances in alkali-rich and magnesium-rich Gale rocks. This very soluble element can be associated with both alkali and Mg-Fe phases such as pyroxene and feldspar. Here, these observations of Li, Sr, Rb, and Ba mineralogical associations highlight their substitution with potassium and their incompatibility in magmatic melts.

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

DEFF Research Database (Denmark)

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

2013-01-01

of computational biology approaches are needed to assess the health risks of chemical exposure. Here we present HExpoChem, a tool based on environmental chemicals and their bioactivities on human proteins with the objective of aiding the qualitative exploration of human exposure to chemicals. The chemical...

The performance of the 'CentrifiChem' parallel fast analyser using packaged reagents.

Science.gov (United States)

Henry, P; Saunders, R A

1975-05-01

The CentrifiChem system was used with packaged reagent kits for the following determinations: albumin, alanine and aspartate aminotransferases, creatinine, glucose, and alpha-hydroxybutyrate and lactate dehydrogenases. The linearity obtainable for each assay was investigated, and particular attention was paid to finding the most suitable instrument settings.

Recherche de marqueurs lipidiques aptes à montrer l’absence de tissus nerveux dans les matières premières des gélatines d’os

Directory of Open Access Journals (Sweden)

Combe Nicole

2002-09-01

Full Text Available La gélatine est fabriquée à partir de deux catégories de matières premières, dénommées « os lourds » et « os légers », obtenues après dégraissage, séchage, broyage, puis tamisage d’os frais de bœuf, à l’exclusion de matériaux à risques vis-à-vis de l’encéphalopathie spongiforme bovine (cerveaux, yeux, amygdales et moelle épinière. L’objectif de cette étude était d’identifier un ou plusieurs constituants lipidiques spécifiques des tissus nerveux, et principalement de la moelle épinière, permettant de vérifier l’absence de tissus nerveux dans les matières premières utilisées pour la fabrication de gélatine. Pour cela, la composition lipidique de la moelle épinière a été comparée à celle des matières premières de gélatine. La pertinence d’un paramètre (p, vis-à-vis d’une source donnée, a été évaluée par la valeur du facteur : F (p = [p]moelle épinière/[p] OS, qui est le rapport entre sa concentration dans les lipides de moelle épinière et celle dans la source osseuse considérée. Plus la valeur de F est élevée, plus le paramètre est pertinent. Trois paramètres ont été ciblés sur la base de leur caractère spécifique des tissus nerveux par rapport aux graisses d’os : (1 les phospholipides (PL; (2 les acides gras à très longues chaînes (AGTLC = 20:0 + 20:1 + 22:0 + 22:1 n-9 + 23:0 + 24:0 + 24:1 n-9 ; (3 les alcools gras, analysés sous la forme de dérivés diméthyl acétals (DMA. Eu égard aux matières premières servant à la fabrication de gélatine, la valeur de FPL varie de 8 à 15, celle de FAGTLC de 25 à 41. La valeur de FDMA est égale à 26 vis-à-vis des « os légers », elle est infiniment grande vis-à-vis des « os lourds » puisque, dans cette matière première, les DMA sont indétectables. Ainsi pour cette catégorie de matière première, le paramètre DMA s’avère le plus adapté pour détecter du matériel d’origine nerveuse (moelle épinière.

Ühendpartei Res Publica tiib oli häältekogumisel Isamaast pisut edukam

Index Scriptorium Estoniae

2007-01-01

Ühenderakonna Res Publica tiiva kandidaadid said Riigikogu valimistel umbes tuhat häält rohkem kui Isamaaliidu tiiva kandidaadid, samas oli IRL-i valimisnimekirjas Res Publica tiiva kandidaate ka mõne inimese võrra rohkem. Isamaaliidu edukaimad hääletoojad

The analysis of senior high school students' physics HOTS in Bantul District measured using PhysReMChoTHOTS

Science.gov (United States)

Istiyono, Edi

2017-08-01

The purpose of this research is to describe the results of higher order thinking skills in physics (PhysHOTS) measurement including: (1) percentage of PhysHOTS level and (2) percentage of the domination of response in the category of students in each analyzing, evaluating, and creating skill. There were 404 10th grade students in Bantul District as the respondents of this research. The instrument used for measurement was PhysReMChoTHOTS. It was divided into two sets consisting of 44 items and including 8 anchor items stated valid by a Physicist, Physics Education Expert, and Physics Education Measurement Expert. The instrument was fit to PCM. The reliability coefficient of this test is 0.71, while the difficulty index of the items ranges from -0.61 to 0.51. The results of the measurement show that: (1) The percentage of each category of PhysHOTS for the 10th grade students in Bantul District for the very low, low, medium, high, and very high category is 4.75 %, 40.30 %, 33.45 %, 19.50 %, and 2.00 %, respectively; and (2) The order in analyzing skills, starts from the weakest, is attributing, differentiating and organizing. The order in evaluating skills, starts from the weakest, is critiquing and checking. Meanwhile, the order in creating skills, starts from the weakest, is producing, planning, and generating.

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

International Nuclear Information System (INIS)

Michelini, M.D.C.; Russo, N.; Sicilia, E.

2007-01-01

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

Aqueous aerosol may build up large upper tropospheric ice supersaturation

Science.gov (United States)

Bogdan, Anatoli; Molina, Mario J.

2010-05-01

freeze at 194 and 186 K, respectively, the calculated clear-sky Si can exceed 80%. Although our Si values are smaller than the largest observed value of Si ≈ 100%, they are nevertheless larger than the Si ≈ 67% predicted by the WAC at 185 K. Our results can give an impetus for the study of whether multi-component aqueous aerosol, which besides inorganic components also contains organics, may produce the observed Si ≈ 100%. Krämer, M., Schiller, C., Afchine, A., Bauer, R., Gensch, I., Mangold, A.., Schlicht, S., Spelten, N., Sitnikov, N., Borrmann, S., de Reus, M., Spichtinger, P. (2009), Atmos. Chem. Phys. 9, 3505. Lawson, R. P., Pilson, B., Baker, B., Mo, Q., Jensen, E., Pfister, L., Bui, P. (2008), Atmos. Chem. Phys. 8, 1609. Koop, T., Luo, B., Tsias, A., Peter, T. (2000), Nature, 406, 611. Bogdan, A. and Moilna, M. J. (2010), J. Phys. Chem. A (Published online: 5 February). Carslaw, K. S., Wirth, M., Tsias, A., Luo, B. P., Dörnbrack, A., Leutbecher, M., Volkert, H., Renger, W., Bacmeister, J. T., Peter, T. (1998), J. Geophys. Res. 103, 5785. Clegg, S. L., Brimblecombe, P., Wexler, A. S. (1998), J. Phys. Chem. A 102, 2137.

Ressources minières en Afrique : Quelle réglementation pour le ...

International Development Research Centre (IDRC) Digital Library (Canada)

Ressources minières en Afrique : Quelle réglementation pour le développement ? Couverture du livre Ressources minières en Afrique : Quelle réglementation pour le développement ? Directeur(s):. Bonnie Campbell. Maison(s) d'édition: Presses de l'Université du Québec, CRDI. 6 juillet 2009. ISBN : 9782760525214.

Resíduos de aves e suínos: Potencialidades

Directory of Open Access Journals (Sweden)

Tiago Luan Hachmann

2014-05-01

Full Text Available O crescimento intenso da população mundial aumenta a demanda por alimentos. As carnes de frango e de suíno são as fontes mais exploradas de proteína na alimentação humana. Porém, com os métodos intensivos de produção, esses sistemas tem gerado insatisfação quanto ao aspecto ambiental e tem sido questionados quanto à sua sustentabilidade. A disposição inadequada dos resíduos gerados nos criatórios de suínos e aves afeta diretamente a qualidade do meio ambiente e a saúde pública. Assim deve-se buscar alternativas para minimizar os impactos causados ao meio, melhorando o aproveitamento e destinação desses resíduos. A aplicação desses resíduos nas áreas de produção agrícola é favorável à, tendo em vista que são uma fonte de nutrientes de grande demanda pelas culturas. Além disso é uma forma sustentável para destinação dos resíduos, já que promove seu reaproveitamento de forma a não poluir o ambiente e com alto retorno econômico. Dessa forma é possível aliar preservação ambiental com progresso econômico, promovendo uma produção sustentável.

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

International Nuclear Information System (INIS)

Wiens, Roger C.; Barraclough, Bruce; Barkley, Walter C.; Bender, Steve; Bernardin, John; Bultman, Nathan; Clanton, Robert C.; Clegg, Samuel; Delapp, Dorothea; Dingler, Robert; Enemark, Don; Flores, Mike; Hale, Thomas; Lanza, Nina; Lasue, Jeremie; Latino, Joseph; Little, Cynthia; Morrison, Leland; Nelson, Tony; Romero, Frank; Salazar, Steven; Stiglich, Ralph; Storms, Steven; Trujillo, Tanner; Ulibarri, Mike; Vaniman, David; Whitaker, Robert; Witt, James; Maurice, Sylvestre; Bouye, Marc; Cousin, Agnes; Cros, Alain; D'Uston, Claude; Forni, Olivier; Gasnault, Olivier; Kouach, Driss; Lasue, Jeremie; Pares, Laurent; Poitrasson, Franck; Striebig, Nicolas; Thocaven, Jean-Jacques; Saccoccio, Muriel; Perez, Rene; Bell, James F. III; Hays, Charles; Blaney, Diana; DeFlores, Lauren; Elliott, Tom; Kan, Ed; Limonadi, Daniel; Lindensmith, Chris; Miller, Ed; Reiter, Joseph W.; Roberts, Tom; Simmonds, John J.; Warner, Noah; Blank, Jennifer; Bridges, Nathan; Cais, Phillippe; Clark, Benton; Cremers, David; Dyar, M. Darby; Fabre, Cecile; Herkenhoff, Ken; Kirkland, Laurel; Landis, David; Langevin, Yves; Lanza, Nina; Newsom, Horton; Ollila, Ann; LaRocca, Frank; Ott, Melanie; Mangold, Nicolas; Manhes, Gerard; Mauchien, Patrick; Blank, Jennifer; McKay, Christopher; Mooney, Joe; Provost, Cheryl; Morris, Richard V.; Sautter, Violaine; Sautter, Violaine; Waterbury, Rob; Wong-Swanson, Belinda; Barraclough, Bruce; Bender, Steve; Vaniman, David

2012-01-01

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

Unraveling the Raman Enhancement Mechanism on 1T'-Phase ReS2 Nanosheets.

Science.gov (United States)

Miao, Peng; Qin, Jing-Kai; Shen, Yunfeng; Su, Huimin; Dai, Junfeng; Song, Bo; Du, Yunchen; Sun, Mengtao; Zhang, Wei; Wang, Hsing-Lin; Xu, Cheng-Yan; Xu, Ping

2018-04-01

2D transition metal dichalcogenides materials are explored as potential surface-enhanced Raman spectroscopy substrates. Herein, a systematic study of the Raman enhancement mechanism on distorted 1T (1T') rhenium disulfide (ReS 2 ) nanosheets is demonstrated. Combined Raman and photoluminescence studies with the introduction of an Al 2 O 3 dielectric layer unambiguously reveal that Raman enhancement on ReS 2 materials is from a charge transfer process rather than from an energy transfer process, and Raman enhancement is inversely proportional while the photoluminescence quenching effect is proportional to the layer number (thickness) of ReS 2 nanosheets. On monolayer ReS 2 film, a strong resonance-enhanced Raman scattering effect dependent on the laser excitation energy is detected, and a detection limit as low as 10 -9 m can be reached from the studied dye molecules such as rhodamine 6G and methylene blue. Such a high enhancement factor achieved through enhanced charge interaction between target molecule and substrate suggests that with careful consideration of the layer-number-dependent feature and excitation-energy-related resonance effect, ReS 2 is a promising Raman enhancement platform for sensing applications. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Écuyères and "doing gender"

DEFF Research Database (Denmark)

Hedenborg, Susanna; Pfister, Gertrud Ursula

2012-01-01

masculinity and horsemanship conveys the impression that women had nothing to do with horses. This is true for many situations. The circus arena, however, seems to have been an exception as women could perform there. At the heart of the performances was not only equestrianism, but also the notion of gender......The purpose of this article is to analyse gender relations in equestrianism from the beginning of the 19th to the first decades of the 20th century. Focus will be on the female horse riding circus artists, the écuyères. The fact that women were circus riders at this time is interesting as in many....... It is even likely that ”doing gender” was an indispensable part of the show, as the allure of the écuyères depended on the embodiment and presentation of seemingly incompatible features: beauty, grace and femininity as well as mastery of an art that was a traditionally male domain....

Critical test of vibrational dephasing theories in solids using spontaneous Raman scattering in isotopically mixed crystals

International Nuclear Information System (INIS)

Marks, S.; Cornelius, P.A.; Harris, C.B.

1980-01-01

A series of experiments have been conducted in order to evaluate the relative importance of several recent theories of vibrational dephasing in solids. The theories are discussed briefly, and are used to interpret the temperature dependence of the C--H and C--D stretch bands in the spontaneous Raman spectra of h 14 - and d 14 -1,2,4,5-tetramethyl benzene (durene). The infrared spectra of these same molecules are also reported in the region of the combination bands involving C--H (or C--D) stretches and low-frequency modes. The results support the applicability of the model of Harris et al., [C. B. Harris, R. M. Shelby and P. A. Cornelius, Phys. Rev. Lett. 38, 1415 (1977); Chem Phys. Lett. 57, 8 (1978); R. M. Shelby, C. B. Harris, and P. A. Cornelius, J. Chem. Phys. 70, 34 (1979)], based on energy exchange in anharmonically coupled low-frequency modes. This theory is then used, in connection with Raman spectra obtained in isotopically mixed samples of durene, to elucidate the vibrational dynamics underlying the dephasing. It is found that the results are consistent with the hypothesis that some low-frequency modes in this molecule are significantly delocalized or ''excitonic'' in character, and that this delocalization may be studied by means of Raman spectroscopy on the low-frequency modes themselves, as well as by exchange analysis of the coupled high-frequency modes. These conclusions represent a generalization and extension of the previously published exchange model [R. M. Shelby, C. B. Harris, and P. A. Cornelius, J. Chem Phys. 70, 34 (1979)

Experience of the Canary Islands in the development of insular 100% RES systems and micro-grids

Energy Technology Data Exchange (ETDEWEB)

Piernavieja, Gonzalo; Suarez, Salvador; Henriquez, Daniel [Instituto Tecnologico de Canarias (Canary Islands Institute of Technology - ITC), Las Palmas, Gran Canaria (Spain). RandD Div.

2010-07-01

Given the mentioned circumstances, conventional energy planning in the Canary Islands is a very complex task. The Regional Energy Plan PECAN (2007-2015) tries to correct the existing critical situation setting, among others, the ambitious goal of >25% electricity from RES (mostly wind) for 2015. In parallel to this conventional energy planning, outstanding initiatives in the distributed generation field are underway. ITC vision is that the Canarian Archipelago, given its particular characteristics (insular systems of different sizes, abundant RES potential -different sources-, important natural and biodiversity heritage, etc.), are a laboratory for testing and demonstrating new energy technologies in real conditions, as well as their commercial implementation. These new technologies include energy storage (particularly for excess RES that cannot be absorbed by the grids), development of 100% energy self- sufficiency models (with exclusive use of RES) and micro-/minigrids with high RES penetration and RES forecasting, including advanced ICTs and sustainable mobility concepts (e.g. V2G technologies). Given the high conventional generation costs and the relatively low RES costs (wind electricity production cost is less than 0.03 Euro/kWh), the Canary Islands could in the short term achieve grid parity, and in this sense pioneer the change to a RES based energy system. Models tested on the islands could be exported or extrapolated to our islands, regions of developing countries and even other regions in continental Europe. (orig.)

Theoretical study on the cooperative exciton dissociation process based on dimensional and hot charge-transfer state effects in an organic photocell

International Nuclear Information System (INIS)

Shimazaki, Tomomi; Nakajima, Takahito

2016-01-01

This paper discusses the exciton dissociation process at the donor–acceptor interface in organic photocells. In our previous study, we introduced a local temperature to handle the hot charge-transfer (CT) state and calculated the exciton dissociation probability based on the 1D organic semiconductor model [T. Shimazaki and T. Nakajima, Phys. Chem. Chem. Phys. 17, 12538 (2015)]. Although the hot CT state plays an essential role in exciton dissociations, the probabilities calculated are not high enough to efficiently separate bound electron–hole pairs. This paper focuses on the dimensional (entropy) effect together with the hot CT state effect and shows that cooperative behavior between both effects can improve the exciton dissociation process. In addition, we discuss cooperative effects with site-disorders and external-electric-fields.

Coupled cluster calculations for static and dynamic polarizabilities of C60

Science.gov (United States)

Kowalski, Karol; Hammond, Jeff R.; de Jong, Wibe A.; Sadlej, Andrzej J.

2008-12-01

New theoretical predictions for the static and frequency dependent polarizabilities of C60 are reported. Using the linear response coupled cluster approach with singles and doubles and a basis set especially designed to treat the molecular properties in external electric field, we obtained 82.20 and 83.62 Å3 for static and dynamic (λ =1064 nm) polarizabilities. These numbers are in a good agreement with experimentally inferred data of 76.5±8 and 79±4 Å3 [R. Antoine et al., J. Chem. Phys.110, 9771 (1999); A. Ballard et al., J. Chem. Phys.113, 5732 (2000)]. The reported results were obtained with the highest wave function-based level of theory ever applied to the C60 system.

Communication: Unraveling the {sup 4}He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@{sup 4}He{sub 300}/TiO{sub 2}(110)

Energy Technology Data Exchange (ETDEWEB)

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Aguirre, Néstor F. [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany); Mitrushchenkov, Alexander O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Mateo, David; Pi, Martí [Department ECM, Facultat de Física, and IN" 2UB, Universitat de Barcelona, Diagonal 645, E-08028 Barcelona (Spain)

2015-04-07

An ab-initio-based methodological scheme for He-surface interactions and zero-temperature time-dependent density functional theory for superfluid {sup 4}He droplets motion are combined to follow the short-time collision dynamics of the Au@{sup 4}He{sub 300} system with the TiO{sub 2}(110) surface. This composite approach demonstrates the {sup 4}He droplet-assisted sticking of the metal species to the surface at low landing energy (below 0.15 eV/atom), thus providing the first theoretical evidence of the experimentally observed {sup 4}He droplet-mediated soft-landing deposition of metal nanoparticles on solid surfaces [Mozhayskiy et al., J. Chem. Phys. 127, 094701 (2007) and Loginov et al., J. Phys. Chem. A 115, 7199 (2011)].

High pressure research at CHESS

International Nuclear Information System (INIS)

Brister, K.

1992-01-01

Since February 1990 there has been a dedicated high pressure line at the Cornell High Energy Synchrotron Source (CHESS). This facility provides X-ray instrumentation for energy dispersive X-ray diffraction and Laue diffraction using diamond anvil cells. Both hard-bend magnet and wiggler radiation are available as well as focused monochromatic radiation. In addition, support instrumentation is also available; a ruby system, laser heating, sample loading, and data analysis software. Experienced users need only to bring their diamond anvil cells and samples and can leave with the initial data analysis finished. Research using diamond anvil cells will be introduced and the facility will be described. Some of the diamond anvil cell research done at CHESS will be reviewed, including crystalline to amorphous transitions (R.R. Winters et al., Chem. Phys, in press), properties of C 6 0 under stress (S.J. Duclos et al., Nature 351 (1991) 380), deep earthquakes (T.C. Wu et al., submitted to J. Geophys. Res.)l, and reaching pressures of the center of Earth (A.L. Ruoff et al., Rev. Sci. Instr. 61 (1990) 3830). (orig.)

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.

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

Science.gov (United States)

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

2017-04-01

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

Isamaa ja Res Publica Liidu plaan / Juhan Parts

Index Scriptorium Estoniae

Parts, Juhan, 1966-

2008-01-01

Ilmunud ka: Eesti Eest = Za Estoniju : Izdanije objedinenija "Sojuz Otetshestva i Res Publica" 15. mai 2008, lk. 4-5. Eesti majanduse uutest ülesannetest. Kommenteerib: Mart Laar. Vt. samas: IRL-i ettepanekud koalitsioonileppe täienduseks

Identifying Known Unknowns Using the USEPA CompTox Chemistry Dashboard AnalytBioanlytChem Data

Data.gov (United States)

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

(nitro substituted-phenyl)-hydrazonomethyl

Indian Academy of Sciences (India)

7.14 (d, 1H, ArH), δ 7.36 (m, 2H, ArH), δ 7.47–7.51 (m,. 2H, ArH), δ 7.77 ..... Phys. Chem. A 115 1985; (d) Kang Y, Gwon K, Shin J H, ... (a) Zhang J F, Lim C S, Bhuniya S, Cho B R and Kim. J S 2011 Org. ... Chem. Rev. 240 1; (c) Sessler J L and.

Uso de resíduos de gesso como corretivo em solo salino-sódico

OpenAIRE

Santos, Paulo Medeiros dos; Rolim, Mario Monteiro; Duarte, Anamaria Sousa; Barros, Maria de Fátima Cavalcanti; Silva, Ênio Farias de França e

2014-01-01

Um dos grandes problemas enfrentados pelo setor da construção civil é a destinação final de resíduos, principalmente os resíduos de gesso, que têm sua aptidão para reciclagem restringida. No entanto, tais resíduos possuem altos teores de cálcio, em sua composição, podendo ser uma alternativa ao uso de gesso de jazida, na recuperação de solos salino-sódicos. Esta pesquisa objetivou avaliar a eficiência do uso de resíduos de gesso provenientes da construção civil, em relação ao gesso de jazida,...

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

Science.gov (United States)

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

2015-03-01

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

Gestão de resíduos sólidos em restaurante escola

Directory of Open Access Journals (Sweden)

Bianca Peruchin

2013-01-01

Full Text Available Um dos maiores problemas ambientais da atualidade é a excessiva geração de resíduos e a sua destinação final ambientalmente adequada. As Instituições de Ensino Superior (IES são importantes fontes geradoras devido à diversidade de atividades de ensino, pesquisa e extensão realizadas no seu âmbito. Os Restaurantes Escola (RE atendem à comunidade acadêmica dos campi universitários, e caracterizam-se por produzir resíduos similares aos domésticos, mas em maior quantidade. Este estudo foi realizado com o objetivo de investigar a composição gravimétrica dos resíduos produzidos em um RE de uma IES localizada no sul do país, bem como conhecer a situação atual do gerenciamento dos resíduos. Os dados foram obtidos através da caracterização dos resíduos do RE durante cinco dias, de entrevista com os gestores responsáveis pelo estabelecimento e da observação direta no local. Averiguou-se a inexistência de um Plano de Gerenciamento dos Resíduos Sólidos no RE, bem como a ausência de práticas efetivas relacionadas ao manejo destes. A segregação dos resíduos é prejudicada devido à falta de lixeiras específicas e a sobrecarga dos funcionários quanto às atividades desempenhadas. Ao longo do período experimental foram caracterizados 547,068 Kg de resíduos, dos quais mais de 80% corresponderam à matéria orgânica. Conclui-se que o montante de resíduo orgânico gerado pode ser destinado à compostagem. Recomenda-se a implantação de uma infraestrutura adequada para o manejo dos resíduos, que pode ser feita através da elaboração e aplicação de um plano de gestão integrada dos resíduos sólidos no RE.Abstract Nowadays, the amount of waste generated and its proper final destination is one of the greatest environmental issues. Higher education institutions are an important source of waste due to the diversity of teaching, researching and extension activities performed in their facilities. The university

Avaliação do gerenciamento dos resíduos de medicamentos e demais resíduos de serviços de saúde na Região Serrana de Santa Catarina

Directory of Open Access Journals (Sweden)

Juliana Aparecida Souza Amarante

2016-10-01

Full Text Available RESUMO A gestão de resíduos dos serviços de saúde (RSS constitui um grande desafio para o poder público, pois, apesar do avanço nos aspectos legislativos, ainda há grandes deficiências, especialmente relacionadas aos resíduos de medicamentos descartados inadequadamente. Este estudo teve como objetivo caracterizar o processo de descarte de drogas e resíduos dos serviços de saúde humana e veterinária em uma cidade de médio porte da Região Serrana de Santa Catarina. Foram realizadas visitas às unidades participantes, selecionadas por critérios de conveniência, contemplando unidades de saúde municipais, pet shops , clínicas veterinárias, hospital de atendimento humano, hospital de atendimento veterinário e empresas coletoras, totalizando 15 unidades participantes. A coleta de dados ocorreu de março a maio de 2014, com aplicação de questionários e roteiro de observação de campo. Os resultados evidenciaram deficiências no gerenciamento dos resíduos de medicamentos, assim como dos demais resíduos, nas etapas de segregação e armazenamento em instituições de atendimento humano e veterinário, com poucas exceções. As maiores dificuldades foram observadas nos estabelecimentos de atendimento veterinário, especialmente quanto à segregação e ao armazenamento dos resíduos contaminados, à falta de cuidado com material perfurocortante e às normas de biossegurança. A inexistência do Plano de Gerenciamento de Resíduos de Serviços de Saúde nas unidades de saúde e no hospital veterinário, assim como a falta de capacitações aos profissionais, a dissimilaridade no descarte de medicamentos entre os estabelecimentos e a falta de fiscalização por parte dos órgãos competentes foram os principais responsáveis pelo atual cenário de descarte inadequado dos resíduos na região.

Aerosol comparisons between sunphotometry / sky radiometry and the GEOS-Chem model

Science.gov (United States)

Chaubey, J. P.; Hesaraki, S.; O'Neill, N. T.; Saha, A.; Martin, R.; Lesins, G. B.; Abboud, I.

2014-12-01

Comparisons of aerosol optical depth (AOD), spectral AOD parameters and microphysical parameters derived from AEROCAN / AERONET sunphotometer / sky radiometer data acquired over Canada were compared with GEOS-Chem (Geos5,v9-01-03) estimations. The Canadian sites were selected so as to encompass a representative variety of different aerosol types ranging from fine mode (submicron) pollution and smoke aerosols, coarse mode (supermicron) dust, fine and coarse mode marine aerosols, volcanic (fine mode) sulfates and volcanic (coarse mode) ash, etc). A particular focus was placed on comparisons at remote Canadian sites with a further focus on Arctic sites. The analysis included meteorological-scale event comparisons as well as seasonal and yearly comparisons on a climatological scale. The investigations were given a further aerosol type context by comparing optical retrievals of fine and coarse mode AOD with the AODs of the different aerosol types predicted by GEOS-Chem. The effects of temporal and spectral cloud screening of the sunphotometer data on the quality and robustness of these comparisons was the object of an important supporting investigation. The results of this study will be presented for a 3 year period from 2009 to 2011.

Energy and climate hand-in-hand: Financing RES-E support with carbon revenues

International Nuclear Information System (INIS)

Verde, Stefano F.; Pazienza, Maria Grazia

2016-01-01

In Italy, the cost of support for renewable electricity (RES-E) is largely recovered through the “A3 surcharge”, which weighs heavily on electricity bills. Using household survey data, we show the A3 surcharge is markedly regressive. Carbon taxation in the non-ETS sector is envisaged as a means to reduce CO_2 emissions cost-effectively and generate revenue to lower the A3 surcharge. A non-ETS carbon tax would be less regressive than the A3 surcharge and its cost would be more evenly distributed across households. We calculate the revenue of a €20/tCO_2 non-ETS carbon tax would have allowed a cut in the A3 surcharge of about 68% in 2011, and 39% in 2012. The impact of the carbon tax plus the reduced A3 surcharge would have been less regressive, but the cost higher for most households. The restrictions imposed in the simulations mean the results are only appropriate to render first-round effects of the reform. Policy relevance: In the vast majority of the EU Member States, the cost of RES-E support is largely paid by electricity consumers, most often through specific surcharges. Rising electricity prices are a common concern given the implications for competitiveness and equity. The Member States facing this issue could conveniently address it through environmental tax reforms consistent with the Climate and Energy Package. Replacing RES-E surcharges with carbon taxes in the non-ETS sector would permit cost-effective reduction of CO_2 emissions while allocating the cost of RES-E support more equitably. The difference in regressivity would stem from the different consumption patterns of home fuels (including electricity) and motor fuels across income distribution. A cross-country comparison of energy household budget shares proves the structural nature of this difference between home fuels and motor fuels. Moreover, the notion that electricity consumers should pay for RES-E support is questioned on the grounds that electricity is a basic necessity good and RES

Large-Area CVD-Grown Sub-2 V ReS2 Transistors and Logic Gates.

Science.gov (United States)

Dathbun, Ajjiporn; Kim, Youngchan; Kim, Seongchan; Yoo, Youngjae; Kang, Moon Sung; Lee, Changgu; Cho, Jeong Ho

2017-05-10

We demonstrated the fabrication of large-area ReS 2 transistors and logic gates composed of a chemical vapor deposition (CVD)-grown multilayer ReS 2 semiconductor channel and graphene electrodes. Single-layer graphene was used as the source/drain and coplanar gate electrodes. An ion gel with an ultrahigh capacitance effectively gated the ReS 2 channel at a low voltage, below 2 V, through a coplanar gate. The contact resistance of the ion gel-gated ReS 2 transistors with graphene electrodes decreased dramatically compared with the SiO 2 -devices prepared with Cr electrodes. The resulting transistors exhibited good device performances, including a maximum electron mobility of 0.9 cm 2 /(V s) and an on/off current ratio exceeding 10 4 . NMOS logic devices, such as NOT, NAND, and NOR gates, were assembled using the resulting transistors as a proof of concept demonstration of the applicability of the devices to complex logic circuits. The large-area synthesis of ReS 2 semiconductors and graphene electrodes and their applications in logic devices open up new opportunities for realizing future flexible electronics based on 2D nanomaterials.

Response to "Comment on `Solitonic and chaotic behaviors for the nonlinear dust-acoustic waves in a magnetized dusty plasma'" [Phys. Plasmas 24, 094701 (2017)

Science.gov (United States)

Zhen, Hui-Ling; Tian, Bo; Xie, Xi-Yang; Wu, Xiao-Yu; Wen, Xiao-Yong

2018-02-01

On our previous construction [H. L. Zhen et al., Phys. Plasmas 23, 052301 (2016)] of the soliton solutions of a model describing the dynamics of the dust particles in a weakly ionized, collisional dusty plasma comprised of the negatively charged cold dust particles, hot ions, hot electrons, and stationary neutrals in the presence of an external static magnetic field, Ali et al. [Phys. Plasmas 24, 094701 (2017)] have commented that there exists a different form of Eq. (4) from that shown in Zhen et al. [Phys. Plasmas 23, 052301 (2016)] and that certain interesting phenomena with the dust neutral collision frequency ν0>0 are ignored in Zhen et al. [Phys. Plasmas 23, 052301 (2016)]. In this Reply, according to the transformation given by the Ali et al. [Phys. Plasmas 24, 094701 (2017)] comment, we present some one-, two-, and N-soliton solutions which have not been obtained in the Ali et al. [Phys. Plasmas 24, 094701 (2017)] comment. We point out that our previous solutions in Zhen et al. [Phys. Plasmas 23, 052301 (2016)] are still valid because of the similarity between the two dispersion relations of previous solutions in Zhen et al. [Phys. Plasmas 23, 052301 (2016)] and the solutions presented in this Reply. Based on our soliton solutions in this Reply, it is found that the soliton amplitude is inversely related to Zd and B0, but positively related to md and α, where α refers to the coefficient of the nonlinear term, Zd and md are the charge number and mass of a dust particle, respectively, B0 represents the strength of the external static magnetic field. We also find that the two solitons are always in parallel during the propagation.

Comment on “Temperature dependence of atomic vibrations in mono-layer graphene” [J. Appl. Phys. 118, 074302 (2015)

International Nuclear Information System (INIS)

Susi, T.; Kotakoski, J.

2016-01-01

In an interesting recent study [Allen et al., J. Appl. Phys. 118, 074302 (2015)] (see also their Erratum [Allen et al., J. Appl. Phys. 118, 159902 (2015)]), Allen and co-workers measured the mean square amplitudes of graphene lattice vibrations between 100 and 1300 K and used a simplified theoretical approximation for the acoustic phonon modes to evaluate the maximum phonon wavelengths supported by the lattice. By fitting their data using the smallest wave-vector as the fitting parameter, they found this to be significantly smaller than the physical size of the graphene crystallites

Hydrogen-bond memory and water-skin supersolidity resolving the Mpemba paradox.

Science.gov (United States)

Zhang, Xi; Huang, Yongli; Ma, Zengsheng; Zhou, Yichun; Zhou, Ji; Zheng, Weitao; Jiang, Qing; Sun, Chang Q

2014-11-14

The Mpemba paradox, that is, hotter water freezes faster than colder water, has baffled thinkers like Francis Bacon, René Descartes, and Aristotle since B.C. 350. However, a commonly accepted understanding or theoretical reproduction of this effect remains challenging. Numerical reproduction of observations, shown herewith, confirms that water skin supersolidity [Zhang et al., Phys. Chem. Chem. Phys., DOI: ] enhances the local thermal diffusivity favoring heat flowing outwardly in the liquid path. Analysis of experimental database reveals that the hydrogen bond (O:H-O) possesses memory to emit energy at a rate depending on its initial storage. Unlike other usual materials that lengthen and soften all bonds when they absorb thermal energy, water performs abnormally under heating to lengthen the O:H nonbond and shorten the H-O covalent bond through inter-oxygen Coulomb coupling [Sun et al., J. Phys. Chem. Lett., 2013, 4, 3238]. Cooling does the opposite to release energy, like releasing a coupled pair of bungees, at a rate of history dependence. Being sensitive to the source volume, skin radiation, and the drain temperature, the Mpemba effect proceeds only in the strictly non-adiabatic 'source-path-drain' cycling system for the heat "emission-conduction-dissipation" dynamics with a relaxation time that drops exponentially with the rise of the initial temperature of the liquid source.

The effect of zero-point energy differences on the isotope dependence of the formation of ozone: a classical trajectory study.

Science.gov (United States)

Schinke, Reinhard; Fleurat-Lessard, Paul

2005-03-01

The effect of zero-point energy differences (DeltaZPE) between the possible fragmentation channels of highly excited O(3) complexes on the isotope dependence of the formation of ozone is investigated by means of classical trajectory calculations and a strong-collision model. DeltaZPE is incorporated in the calculations in a phenomenological way by adjusting the potential energy surface in the product channels so that the correct exothermicities and endothermicities are matched. The model contains two parameters, the frequency of stabilizing collisions omega and an energy dependent parameter Delta(damp), which favors the lower energies in the Maxwell-Boltzmann distribution. The stabilization frequency is used to adjust the pressure dependence of the absolute formation rate while Delta(damp) is utilized to control its isotope dependence. The calculations for several isotope combinations of oxygen atoms show a clear dependence of relative formation rates on DeltaZPE. The results are similar to those of Gao and Marcus [J. Chem. Phys. 116, 137 (2002)] obtained within a statistical model. In particular, like in the statistical approach an ad hoc parameter eta approximately 1.14, which effectively reduces the formation rates of the symmetric ABA ozone molecules, has to be introduced in order to obtain good agreement with the measured relative rates of Janssen et al. [Phys. Chem. Chem. Phys. 3, 4718 (2001)]. The temperature dependence of the recombination rate is also addressed.

Bound state potential energy surface construction: ab initio zero-point energies and vibrationally averaged rotational constants.

Science.gov (United States)

Bettens, Ryan P A

2003-01-15

Collins' method of interpolating a potential energy surface (PES) from quantum chemical calculations for reactive systems (Jordan, M. J. T.; Thompson, K. C.; Collins, M. A. J. Chem. Phys. 1995, 102, 5647. Thompson, K. C.; Jordan, M. J. T.; Collins, M. A. J. Chem. Phys. 1998, 108, 8302. Bettens, R. P. A.; Collins, M. A. J. Chem. Phys. 1999, 111, 816) has been applied to a bound state problem. The interpolation method has been combined for the first time with quantum diffusion Monte Carlo calculations to obtain an accurate ground state zero-point energy, the vibrationally average rotational constants, and the vibrationally averaged internal coordinates. In particular, the system studied was fluoromethane using a composite method approximating the QCISD(T)/6-311++G(2df,2p) level of theory. The approach adopted in this work (a) is fully automated, (b) is fully ab initio, (c) includes all nine nuclear degrees of freedom, (d) requires no assumption of the functional form of the PES, (e) possesses the full symmetry of the system, (f) does not involve fitting any parameters of any kind, and (g) is generally applicable to any system amenable to quantum chemical calculations and Collins' interpolation method. The calculated zero-point energy agrees to within 0.2% of its current best estimate. A0 and B0 are within 0.9 and 0.3%, respectively, of experiment.

Retrieval of tropospheric HCHO in El Salvador using ground based DOAS

Science.gov (United States)

Abarca, W.; Gamez, K.; Rudamas, C.

2017-12-01

Formaldehyde (HCHO) is the most abundant carbonyl in the atmosphere, being an intermediate product in the oxidation of most volatile organic compounds (VOCs). HCHO is carcinogenic, and highly water soluble [1]. HCHO can originate from biomass burning and fossil fuel combustion and has been observed from satellite and ground-based sensors by using the Differential Optical Absorption Spectroscopy (DOAS) technique [2].DOAS products can be used for air quality monitoring, validation of chemical transport models, validation of satellite tropospheric column density retrievals, among others [3]. In this study, we report on column density levels of HCHO measured by ground based Multi-Axis -DOAS in different locations of El Salvador in March, 2015. We have not observed large differences of the HCHO column density values at different viewing directions. This result points out a reasonably polluted and hazy atmosphere in the measuring sites, as reported by other authors [4]. Average values ranging from 1016 to 1017 molecules / cm2 has been obtained. The contribution of vehicular traffic and biomass burning to the column density levels in these sites of El Salvador will be discussed. [1] A. R. Garcia et al., Atmos. Chem. Phys. 6, 4545 (2006) [2] E. Peters et al., Atmos. Chem. Phys. 12, 11179 (2012) [3] T. Vlemmix, et al. Atmos. Meas. Tech., 8, 941-963, 2015 [4] A. Heckel et al., Atmos. Chem. Phys. 5, (2005)

Condensed phase QM/MM simulations utilizing the exchange core functions to describe exchange repulsions at the QM boundary region

International Nuclear Information System (INIS)

Umino, Satoru; Takahashi, Hideaki; Morita, Akihiro

2016-01-01

In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core function (ECF) approach, to compute exchange repulsion E ex between solute and solvent in the framework of the quantum mechanical (QM)/molecular mechanical (MM) method. The ECF, represented with a Slater function, plays an essential role in determining E ex on the basis of the overlap model. In the work of Takahashi et al. [J. Chem. Phys. 143, 084104 (2015)], it was demonstrated that our approach is successful in computing the hydrogen bond energies of minimal QM/MM systems including a cationic QM solute. We provide in this paper the extension of the ECF approach to the free energy calculation in condensed phase QM/MM systems by combining the ECF and the QM/MM-ER approach [H. Takahashi et al., J. Chem. Phys. 121, 3989 (2004)]. By virtue of the theory of solutions in energy representation, the free energy contribution δμ ex from the exchange repulsion was naturally formulated. We found that the ECF approach in combination with QM/MM-ER gives a substantial improvement on the calculation of the hydration free energy of a hydronium ion. This can be attributed to the fact that the ECF reasonably realizes the contraction of the electron density of the cation due to the deficit of an electron.

Soil as a Sustainable Resource for the Bioeconomy - BonaRes

Science.gov (United States)

Wollschläger, Ute; Amelung, Wulf; Brüggemann, Nicolas; Brunotte, Joachim; Gebbers, Robin; Grosch, Rita; Heinrich, Uwe; Helming, Katharina; Kiese, Ralf; Leinweber, Peter; Reinhold-Hurek, Barbara; Veldkamp, Edzo; Vogel, Hans-Jörg; Winkelmann, Traud

2017-04-01

Fertile soils are a fundamental resource for the production of biomass and provision of food and energy. A growing world population and latest climate targets lead to an increasing demand for bio-based products which require preserving and - ideally - improving the long-term productivity of soils as a bio-economic resource. At the same time, other soil functions and ecosystem services need to be maintained: filter for clean water, carbon sequestration, provision and recycling of nutrients, and habitat for biological activity. All these soil functions result from the interaction of a multitude of physical, chemical and biological processes which are insufficiently understood. In addition, we lack understanding about the interplay between the socio-economic system and the soil system and how soil functions benefit human wellbeing, including SDGs. However, a solid and integrated assessment of soil quality requires the consideration of the ensemble of soil functions and its relation to soil management. To make soil management sustainable, we need to establish a scientific knowledge base of complex soil system processes that allows for developing models and tools to quantitatively predict the impact of a multitude of management measures on soil functions. This will finally allow for the provision of options for a site-specific, sustainable soil management. To face this challenge, the German Federal Ministry of Education and Research (BMBF) recently launched the funding program "Soil as a Sustainable Resource for the Bioeconomy - BonaRes". In a joint effort, ten collaborative projects and the coordinating BonaRes Centre are engaged to close existing knowledge gaps for a profound and systemic assessment and understanding of soil functions and their sensitivity to soil management. In BonaRes, the complete process chain of sustainable soil use in the context of a sustainable bio-economy is being addressed: from understanding of soil processes using state-of the art and

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

Chemical Vapor Deposition Growth of Degenerate p-Type Mo-Doped ReS2 Films and Their Homojunction.

Science.gov (United States)

Qin, Jing-Kai; Shao, Wen-Zhu; Xu, Cheng-Yan; Li, Yang; Ren, Dan-Dan; Song, Xiao-Guo; Zhen, Liang

2017-05-10

Substitutional doping of transition metal dichalcogenide two-dimensional materials has proven to be effective in tuning their intrinsic properties, such as band gap, transport characteristics, and magnetism. In this study, we realized substitutional doping of monolayer rhenium disulfide (ReS 2 ) with Mo via chemical vapor deposition. Scanning transmission electron microscopy demonstrated that Mo atoms are successfully doped into ReS 2 by substitutionally replacing Re atoms in the lattice. Electrical measurements revealed the degenerate p-type semiconductor behavior of Mo-doped ReS 2 field effect transistors, in agreement with density functional theory calculations. The p-n diode device based on a doped ReS 2 and ReS 2 homojunction exhibited gate-tunable current rectification behaviors, and the maximum rectification ratio could reach up to 150 at V d = -2/+2 V. The successful synthesis of p-type ReS 2 in this study could largely promote its application in novel electronic and optoelectronic devices.

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

Science.gov (United States)

Wiens, R. C.; Maurice S.; Bender, S.; Barraclough, B. L.; Cousin, A.; Forni, O.; Ollila, A.; Newsom, H.; Vaniman, D.; Clegg, S.;

Intramolecular Association within the SAFT Framework

DEFF Research Database (Denmark)

Avlund, Ane Søgaard; Kontogeorgis, Georgios; Chapman, Walter G.

2011-01-01

A general theory for modelling intramolecular association within the SAFT framework is proposed. Sear and Jackson [Phys. Rev. E. 50 (1), 386 (1994)] and Ghonasgi and Chapman [J. Chem. Phys. 102 (6), 2585 (1995)] have previously extended SAFT to include intramolecular association for chains with two...... the contribution to the Helmholtz free energy from association (inter- as well as intramolecularly) at equilibrium. Sear and Jackson rederived the contribution to the Helmholtz free energy from association from the theory by Wertheim [J. Stat. Phys. 42 (3–4), 459 (1986)] with inclusion of intramolecular...

Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys

CSIR Research Space (South Africa)

Phasha, MJ

2010-06-01

Full Text Available ) pseudopotential method, embodied in the CASTEP code [10]. The Hohenberg-Kohn-Sham density functional theory (DFT) [11] was used 5 within the GGA formalism [12] to describe the electronic exchange-correlation interactions. We used the recent PBE form..., Int. J. Quantum Chem. 77 (2000) 895. [11] P. Hohenberg and W. Kohn, Phys. Rev. 136, B 864 (1964), W. Kohn and L.J. Sham, Phys. Rev. 140 (1965) A 1133. [12] J.P. Perdew and Y. Wang, Phys. Rev. B 45 (1992) 13244. [13] J.P. Perdew, K. Burke and M...

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...

Laboratory Mass Production and Genetics of ’Anopheles Freeborni’

Science.gov (United States)

1990-07-19

supplement, guinea pig and fish chow (Ralston Purina Co.), desiccated hog liver powder,-and brewer’s yeast (ICN Pharmaceuticals Inc). The dog food, hog...110 - .115 17 15.680 -.095 .064 ___39 36.034 -.090 .082 REFERENCES CITED Abbott , W. S. 1925. A method of computing the effectiveness of an insecticide...Trop. Med. 24:131-174. Reid, J. A. 1968. Anopheline mosquitoes of Malaya and Borneo. Stud. Inst. Med. Res. Malaysia , Kuala Lumpur. Reid, J. A. 1970

A Three-Dimensional Geoacoustic Model for the Catalina Basin. Version 1. 0

Science.gov (United States)

1994-08-01

San Clemente Island, Mio- cene sedimentary rocks are predominantly siltstone, shale, diatomite , and limestone (Olmsted, 1958). Following Ridlon (1968, p...Shear Waves in Soil ; Bull. Earthquake Res. Inst., Univ. Tokyo, 48:145-158. McDonal, F.J., F.A. Angona, R.L. Mills, R.L. Sengbush, R.G. Van Nostrand, and...Sediments; J. Acoust. Soc. Am., 72:1891- 1904. Holthusen, H., and P.J. Vidmar, 1982, The Effect of Near-Surface Layering on the Reflectivity of the

Les objectifs et les critères de sélection. Les aptitudes bouchères : croissance, efficacité alimentaire et qualité de la carcasse

OpenAIRE

SELLIER, Pierre; BOUIX, J.; Renand, Gilles; MOLENAT, M.

1992-01-01

Les programmes de sélection sur les aptitudes bouchères ont un double objectif : l’abaissement du coût de production et l’amélioration de la qualité du produit. Cet article rappelle un certain nombre de données de base sur les aptitudes bouchères : courbe de croissance, évolution de la composition chimique et tissulaire chez l’animal en croissance (notion d’allométrie), énergétique de la croissance (relation entre efficacité alimentaire et croissance musculaire), développement des tissus musc...

Nanoplatforms for Detection, Remediation and Protection Against Chem-Bio Warfare

Science.gov (United States)

Denkbaş, E. B.; Bayram, C.; Kavaz, D.; Çirak, T.; Demirbilek, M.

Chemical and biological substances have been used as warfare agents by terrorists by varying degree of sophistication. It is critical that these agents be detected in real-time with high level of sensitively, specificity, and accuracy. Many different types of techniques and systems have been developed to detect these agents. But there are some limitations in these conventional techniques and systems. Limitations include the collection, handling and sampling procedures, detection limits, sample transfer, expensive equipment, personnel training, and detection materials. Due to the unique properties such as quantum effect, very high surface/volume ratio, enhanced surface reactivity, conductivity, electrical and magnetic properties of the nanomaterials offer great opportunity to develop very fast, sensitive, accurate and cost effective detection techniques and systems to detect chemical and biological (chem.-bio) warfare agents. Furthermore, surface modification of the materials is very easy and effective way to get functional or smart surfaces to be used as nano-biosensor platform. In that respect many different types of nanomaterials have been developed and used for the detection, remediation and protection, such as gold and silver nanoparticles, quantum dots, Nano chips and arrays, fluorescent polymeric and magnetic nanoparticles, fiber optic and cantilever based nanobiosensors, nanofibrillar nanostructures etc. This study summarizes preparation and characterization of nanotechnology based approaches for the detection of and remediation and protection against chem.-bio warfare agents.

Gender Disparities in Second-Semester College Physics: The Incremental Effects of a "Smog of Bias"

Science.gov (United States)

Kost-Smith, Lauren E.; Pollock, Steven J.; Finkelstein, Noah D.

2010-01-01

Our previous research [Kost et al., Phys. Rev. ST Phys. Educ. Res. 5, 010101 (2009)] examined gender differences in the first-semester, introductory physics class at the University of Colorado at Boulder. We found that: (1) there were gender differences in several aspects of the course, including conceptual survey performance, (2) these…

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.

Comment rendre les villes plus sûres | CRDI - Centre de recherches ...

International Development Research Centre (IDRC) Digital Library (Canada)

29 oct. 2015 ... À mi-chemin d'un programme quinquennal de recherche, les experts qui travaillent à l'initiative Villes sûres et inclusives font la lumière sur ce qui fonctionne – et ne fonctionne pas – pour rendre les villes plus sûres. Le présent compte rendu présente certains enseignements tirés de leur travail, ainsi que ...

High-pressure phase transitions of strontianite

Science.gov (United States)

Speziale, S.; Biedermann, N.; Reichmann, H. J.; Koch-Mueller, M.; Heide, G.

2015-12-01

Strontianite (SrCO3) is isostructural to aragonite, a major high-pressure polymorph of calcite. Thus it is a material of interest to investigate the high-pressure phase behavior of aragonite-group minerals. SrCO3 is a common component of natural carbonates and knowing its physical properties at high pressures is necessary to properly model the thermodynamic properties of complex carbonates, which are major crustal minerals but are also present in the deep Earth [Brenker et al., 2007] and control carbon cycling in the Earth's mantle. The few available high-pressure studies of SrCO3 disagree regarding both pressure stability and structure of the post-aragonite phase [Lin & Liu, 1997; Ono et al., 2005; Wang et al. 2015]. To clarify such controversies we investigated the high-pressure behavior of synthetic SrCO3 by Raman spectroscopy. Using a diamond anvil cell we compressed single-crystals or powder of strontianite (synthesized at 4 GPa and 1273 K for 24h in a multi anvil apparatus), and measured Raman scattering up to 78 GPa. SrCO3 presents a complex high-pressure behavior. We observe mode softening above 20 GPa and a phase transition at 25 - 26.9 GPa, which we interpret due to the CO3 groups rotation, in agreement with Lin & Liu [1997]. The lattice modes in the high-pressure phase show dramatic changes which may indicate a change from 9-fold coordinated Sr to a 12-fold-coordination [Ono, 2007]. Our results confirm that the high-pressure phase of strontianite is compatible with Pmmn symmetry. References Brenker, F.E. et al. (2007) Earth and Planet. Sci. Lett., 260, 1; Lin, C.-C. & Liu, L.-G. (1997) J. Phys. Chem. Solids, 58, 977; Ono, S. et al. (2005) Phys. Chem. Minerals, 32, 8; Ono, S. (2007) Phys. Chem. Minerals, 34, 215; Wang, M. et al. (2015) Phys Chem Minerals 42, 517.

Loading Intensity Prediction by Velocity and the OMNI-RES 0-10 Scale in Bench Press.

Science.gov (United States)

Naclerio, Fernando; Larumbe-Zabala, Eneko

2017-02-01

Naclerio, F and Larumbe-Zabala, E. Loading intensity prediction by velocity and the OMNI-RES 0-10 scale in bench press. J Strength Cond Res 32(1): 323-329, 2017-This study examined the possibility of using movement velocity and the perceived exertion as indicators of relative load in the bench press (BP) exercise. A total of 308 young, healthy, resistance trained athletes (242 men and 66 women) performed a progressive strength test up to the one repetition maximum for the individual determination of the full load-velocity and load-exertion relationships. Longitudinal regression models were used to predict the relative load from the average velocity (AV) and the OMNI-Resistance Exercise Scales (OMNI-RES 0-10 scale), considering sets as the time-related variable. Load associated with the AV and the OMNI-RES 0-10 scale value expressed after performing a set of 1-3 repetitions were used to construct 2 adjusted predictive equations: Relative load = 107.75 - 62.97 × average velocity; and Relative load = 29.03 + 7.26 × OMNI-RES 0-10 scale value. The 2 models were capable of estimating the relative load with an accuracy of 84 and 93%, respectively. These findings confirm the ability of the 2 calculated regression models, using load-velocity and load-exertion from the OMNI-RES 0-10 scale, to accurately predict strength performance in BP.

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

International Nuclear Information System (INIS)

SOUTHWELL, EDWIN T.; GARCIA, MARIE L.; MEYERS, CHARLES E.

2001-01-01

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

Comentário sobre as Res Gestae Divi Avgvsti

Directory of Open Access Journals (Sweden)

Maria Luiza Corassin

2004-12-01

Full Text Available This article studies an epigraphic source, Augustus's Res gestae, which provides elements that elucidate the construction of the imperial power system and the relationship between ruler and ruled.

Electron and Hole Behavior in Powdered TiO2 - Photoluminescence and Infrared Studies

Science.gov (United States)

2014-04-01

and Selected Results. Chem. Rev. 1995, 95, 735-758. 6. Goswami, D. Y., A Review of Engineering Developments of Aqueous Phase Solar Photocatalytic...B., Surface-Bound Carbonyl - Compounds as Lewis-Acids - Photoluminescence as a Probe for the Binding of Ketones and Aldehydes to Cadmium-Sulfide and...Photoassisted Reaction of Water/ Methanol Mixture. J. Phys. Chem. C 2007, 111, 693-699. 51. Nakajima, H.; Itoh, K.; Murabayashi, M., Influences of C-1-C-3

Rate Processes in Dissipative Systems: 50 Years After Kramers, Discussion Meeting Held in Tutzing (Germany, F.R.) on 10-13 September 1990

Science.gov (United States)

1990-09-13

Chem. Soc., Faraday Trans. [5] S. T. Abdel-Halim, M. H. Abdel-Kader, and U. E. Steiner , J. 2, 83, 1941 (1987), Phys. Chem 92, 4324 (1988). [29] W...December 5th, 1990) Zusammensetzung, Eigenschaften und Anwendungen Mesomorpher Tensidphasen RUDOLF HEUSCH Leverkusen, Paul-Klee-StraBe 85 (Received on...Institut f~r Anorganisehe Chemnie der Universitiit Rudower Chaussee 5, 0-1199 Physikalisehe Chemie) Rudolf - Bern, Freie Stra~e 3, CH-3000 Bern, be- Berlin

The QUANTGRID Project (RO)—Quantum Security in GRID Computing Applications

Science.gov (United States)

Dima, M.; Dulea, M.; Petre, M.; Petre, C.; Mitrica, B.; Stoica, M.; Udrea, M.; Sterian, R.; Sterian, P.

2010-01-01

The QUANTGRID Project, financed through the National Center for Programme Management (CNMP-Romania), is the first attempt at using Quantum Crypted Communications (QCC) in large scale operations, such as GRID Computing, and conceivably in the years ahead in the banking sector and other security tight communications. In relation with the GRID activities of the Center for Computing & Communications (Nat.'l Inst. Nucl. Phys.—IFIN-HH), the Quantum Optics Lab. (Nat.'l Inst. Plasma and Lasers—INFLPR) and the Physics Dept. (University Polytechnica—UPB) the project will build a demonstrator infrastructure for this technology. The status of the project in its incipient phase is reported, featuring tests for communications in classical security mode: socket level communications under AES (Advanced Encryption Std.), both proprietary code in C++ technology. An outline of the planned undertaking of the project is communicated, highlighting its impact in quantum physics, coherent optics and information technology.

Three-body problem in quantum mechanics: Hyperspherical elliptic coordinates and harmonic basis sets

International Nuclear Information System (INIS)

Aquilanti, Vincenzo; Tonzani, Stefano

2004-01-01

Elliptic coordinates within the hyperspherical formalism for three-body problems were proposed some time ago [V. Aquilanti, S. Cavalli, and G. Grossi, J. Chem. Phys. 85, 1362 (1986)] and recently have also found application, for example, in chemical reaction theory [see O. I. Tolstikhin and H. Nakamura, J. Chem. Phys. 108, 8899 (1998)]. Here we consider their role in providing a smooth transition between the known 'symmetric' and 'asymmetric' parametrizations, and focus on the corresponding hyperspherical harmonics. These harmonics, which will be called hyperspherical elliptic, involve products of two associated Lame polynomials. We will provide an expansion of these new sets in a finite series of standard hyperspherical harmonics, producing a powerful tool for future applications in the field of scattering and bound-state quantum-mechanical three-body problems

Molecular dynamics simulations of glycerol glass-forming liquid

International Nuclear Information System (INIS)

Blieck, J.; Affouard, F.; Bordat, P.; Lerbret, A.; Descamps, M.

2005-01-01

Structural and dynamical properties of liquid glycerol have been investigated by Molecular Dynamics simulations. An improved model based on a slight reparametrisation of the all-atoms AMBER force field used in [R. Chelli, P. Procacci, G. Cardini, R.G.D. Valle, S. Califano, Phys. Chem. Chem. Phys. 1 (1999) 871] is presented. The structure remains satisfactory, qualitatively similar to that obtained from the original model. This new model is also found to reproduce significantly better the diffusion coefficient and the correlations times as they can be deduced from neutron spin echo (NSE) experiments. Structural heterogeneities revealed as a pre-peak of the static structure factor S(Q) close to Q ∼ 0.6 A -1 are observed. Our results are also found compatible with predictions of the Mode Coupling Theory

Torsional, Vibrational and Vibration-Torsional Levels in the S_{1} and Ground Cationic D_{0}^{+} States of Para-Fluorotoluene

Science.gov (United States)

Gardner, Adrian M.; Tuttle, William Duncan; Whalley, Laura E.; Claydon, Andrew; Carter, Joseph H.; Wright, Timothy G.

2017-06-01

The S_{1} electronic state and ground state of the cation of para-fluorotoluene (pFT) have been investigated using resonance-enhanced multiphoton ionization (REMPI) spectroscopy and zero-kinetic-energy (ZEKE) spectroscopy. Here we focus on the low wavenumber region where a number of "pure" torsional, fundamental vibrational and vibration-torsional levels are expected; assignments of observed transitions are discussed, which are compared to results of published work on toluene (methylbenzene) from the Lawrance group. The similarity in the activity observed in the excitation spectrum of the two molecules is striking. A. M. Gardner, W. D. Tuttle, L. Whalley, A. Claydon, J. H. Carter and T. G. Wright, J. Chem. Phys., 145, 124307 (2016). J. R. Gascooke, E. A. Virgo, and W. D. Lawrance J. Chem. Phys., 143, 044313 (2015).

Comment on 'Instability of the Shukla mode in a dusty plasma containing equilibrium density and magnetic field inhomogeneities' [Phys. Plasmas 11, 1732 (2004)] and 'New resonance and cut-off for low-frequency electromagnetic waves in dusty magnetoplasmas' [Phys. Plasmas 11, 2307 (2004)

International Nuclear Information System (INIS)

Rudakov, Leonid

2004-01-01

It is shown that the oscillation named by Shukla as the 'Shukla mode' is well known in the plasma physics literature as the magnetic drift wave. In addition, the instability of these modes in a cold plasma as claimed by Shukla et al. [Phys. Plasmas 11, 1732 (2004)] does not exist and is due to a mathematical error in their analysis. Also the 'new' resonance and new cutoff frequencies claimed by Shukla et al. and Mamum et al. [Phys Plasmas 11, 2307 (2004)] have been known in the published literature for decades

The Effect of Pollution on Newly-Formed Particle Composition in Boreal Forest

Science.gov (United States)

Vaattovaara, Petri

2010-05-01

the composition behaviour of the particles during multiple nucleation events. The overall results show a clear anthropogenic influence on the nucleation and Aitken mode particle compositions during the events. The SO2/MTOP and NOx/MTOP (MTOP, monoterpene oxidation products) ratios explain most strongly the variation in the nucleation mode composition during clean and pollution-affected events, suggesting also the importance of organic sulfur compounds, in addition to other sulfur, nitrogen and organic compounds, in particle formation, composition and properties. During the cleanest events, MTOP explain significantly the time behaviour of the 10 nm particle composition with an estimated organic fraction of over 95%. [1] P. Tunved et al., 2006, Science, 312, 261-263. [2] P. Vaattovaara et al., 2005, Atmos. Chem. Phys., 5, 3277-3287. [3] K. Hämeri et al., 2000, J. Geophys. Res. 105(D17), 22231-22242. [4] K. Sellegri et al., Atmos. Chem. Phys., 5, 373-384. [5] M. Boy et al., Atmos. Chem. Phys., 5, 863-878.

PREDIKSI SEBARAN ASAP KEBAKARAN HUTAN/LAHAN MENGGUNAKAN WRF/CHEM (Studi Kasus: Tanggal 14 dan 20 Juni 2012, Pekanbaru-Riau

Directory of Open Access Journals (Sweden)

Eko Heriyanto

2015-01-01

Full Text Available Penelitian ini bertujuan mengembangkan prediksi sebaran asap kebakaran hutan/lahan di wilayah Indonesia. Simulasi prediksi sebaran  asap (hindcast menggunakan model Weather Research and Forecasting with CHEMistry (WRF/CHEM pada kasus kebakaran hutan/lahan tanggal 14 dan 20 Juni 2012 di wilayah Pekanbaru-Riau. Dalam penelitian ini digunakan data luaran WRF resolusi 25 km dan emisi global . Hasil simulasi  konsentrasi Carbon Monoxide (CO luaran WRF/CHEM menggambarkan pola yang identik dengan hasil luaran Monitoring Atmospheric Composition and Climate (MACC-Reanalysis 1.10. Dilakukan juga analisis kualitatif terhadap hasil simulasi kedua model dengan citra satelit Aqua-Terra MODIS, NOAA-18, dan total column CO Atmospheric Infrared Sounder (AIRS dari NASA. Korelasi simulasi kedua model menunjukkan nilai yang baik antara 0.55 – 0.83. Secara umum dapat disimpulkan bahwa WRF/CHEM mampu mensimulasikan sebaran asap kebakaran hutan/lahan secara akurat. Hasil penelitian ini bisa menjadi salah satu langkah awal dalam pengembangan sistem peringatan dini sebaran asap kebakaran hutan/lahan di wilayah Indonesia.   This study aims to develop a predictive distribution of forest fire smoke/land in the territory of Indonesia. The simulation of smoke spread prediction (hindcast is using the Weather Research and Forecasting Model with CHEMistry (WRF/CHEM in the case of forest fires/land dated June 14, 2012 in Pekanbaru-Riau region. This study uses the WRF data output resolution 25 km and global emissions. Carbon Monoxide concentration simulation results (CO which is the WRF/CHEM output describes patterns that are identical to the results of Monitoring Atmospheric Composition and Climate (MACC-Reanalysis 1.1250 outcomes. a qualitative analysis of the results of the both simulation models with satellite imagery MODIS Aqua-Terra,NOAA-18 and the Total column CO Atmospheric Infrared Sounder (Airs from NASA has  been conducted as well. Both simulation models show a

A review of the pre-assessment and assessment techniques used in ...

African Journals Online (AJOL)

driniev

2004-04-02

Apr 2, 2004 ... water company's piped distribution system. In recent years, the .... Hence the hierarchal decision procedure includes aspects of a feasibility analysis and thus is not ...... Intelligent decision support system. Ind. Chem. Eng. Res.

Atmospheric aerosol characteristics retrieved using ground based ...

Indian Academy of Sciences (India)

negative in summer due to enhanced tourists' arrival and also in autumn months due to the month- long International .... ces due to socio-economic activities, population growth ...... in aerosol optical properties over China; Atmos. Chem. Phys.

RES scintigraphy in polycythemia vera and secondary or relative polycythemia

Energy Technology Data Exchange (ETDEWEB)

Rudberg, U. (Depts. of Diagnostic Radiology and Internal Medicine, St. Goeran' s Hospital, Stockholm (Sweden)); Skaarberg, K.O. (Depts. of Diagnostic Radiology and Internal Medicine, St. Goeran' s Hospital, Stockholm (Sweden))

1993-03-01

Scintigraphy of the reticuloendothelial system (RES) was performed in 19 patients with polycythemia vera (PCV) and in 18 with secondary or relative polycythemia (PS). Bone marrow extension was found in all patients with PCV and in 11 of 18 patients with PS. The patients with PCV had a higher degree of extension than those with PS. Increased pelvic bone marrow activity was found in 16 of 19 PCV patients, but in none with PS. Splenomegaly was found in 9 patients with PCV, and in none with PS. It is concluded that RES scintigraphy in the majority of patients may differentiate between PCV and PS using the parameters pelvic bone marrow activity, bone marrow extension and splenic size. (orig.).

RES scintigraphy in polycythemia vera and secondary or relative polycythemia

International Nuclear Information System (INIS)

Rudberg, U.; Skaarberg, K.O.

1993-01-01

Scintigraphy of the reticuloendothelial system (RES) was performed in 19 patients with polycythemia vera (PCV) and in 18 with secondary or relative polycythemia (PS). Bone marrow extension was found in all patients with PCV and in 11 of 18 patients with PS. The patients with PCV had a higher degree of extension than those with PS. Increased pelvic bone marrow activity was found in 16 of 19 PCV patients, but in none with PS. Splenomegaly was found in 9 patients with PCV, and in none with PS. It is concluded that RES scintigraphy in the majority of patients may differentiate between PCV and PS using the parameters pelvic bone marrow activity, bone marrow extension and splenic size. (orig.)

Questioning the observation of laser-assisted ionization in fast collisions of He(2 /sup 1,3/S) with He

International Nuclear Information System (INIS)

Gillen, K.T.

1989-01-01

In four recent papers Pradel et al. [Phys. Rev. Lett. 54, 2600 (1985); Phys. Rev. A 35, 1062 (1987)] and Monchicourt et al. [Phys. Rev. A 33, 3515 (1986); Chem. Phys. Lett. 152, 336 (1988)] give arguments claiming the observation of laser-assisted ionization of the short-lived collision complex formed during collisions of He/sup */(2 /sup 1,3/S) with He. However, estimates of the relative sizes of the assisted and unassisted ion signals observed make it very unlikely that laser-assisted ionization has been observed in those experiments. Collisional excitation to higher He/sup */ states, followed by (single-photon) ionization of the excited states, seems a more likely explanation at all energies considered

Power utility generation portfolio optimization as function of specific RES and decarbonisation targets – EPBiH case study

International Nuclear Information System (INIS)

Kazagic, Anes; Merzic, Ajla; Redzic, Elma; Music, Mustafa

2014-01-01

Highlights: • Guidelines for power utilities to reach specific decarbonisation targets offered. • Optimization model of RES share to be introduced into power system is proposed. • Single criteria analysis and multicriteria sustainability assessment are applied. • The optimization method has been demonstrated on a real power system. • In the considered case, HIGH RES scenario showed to be the preferable one. - Abstract: This paper provides guidelines and principles for power utilities to reach specific energy and decarbonisation targets. Method of power generation portfolio optimization, as function of sustainability and decarbonisation, along with appropriate criteria, has been proposed. Application of this optimization method has been demonstrated on a real power system – power utility JP Elektroprivreda BiH d.d. – Sarajevo (EPBiH), a typical example of South East European power system. The software tool WASP IV has been employed in the analysis, in order to define the dynamics and an optimized expansion of generation portfolio of the power system under consideration for the next period. The mid-term generation portfolio development plan for the EPBiH power system until year 2030 has been made during this research, taking into account the shutdown dynamics of existing power units and commissioning new ones, in order to provide safe supply of electric and heat energy for local consumers. Three basic scenario of renewable energy sources (RES) expansion have been analysed to reach specific RES and decarbonisation targets set for 2030, including RES share increase from the current level of 18% up to 35% (LOW RES), 45% (MID RES) and 55% (HIGH RES). Effects to the sustainability are considered through environmental, economic and social indicators. Multicriteria sustainability assessment gave an advantage to the HIGH RES, under assumption of equal weighting factors of economic and environment groups of indicators. Also, single criteria analysis has been

Nonlinear Corrections to Temperature in Computer Simulations of Complex Systems

Science.gov (United States)

2015-06-23

Diezemann, G.; Geil, B.; Heuer, A.; Hinze, G.; Kuebler, S.C.; Richert, R.; Schiener, B.; Sillescu, H.; Spiess , H.W.; Tracht, U.; Wilhelm, M., Nature of the...frequency wing of supercooled glycerol, J. Chem. Phys. 2002, 118, 1356-1363 33 Reinsberg, S.A.; Heuer, A.; Doliwa, B.; Zimmermann, H.; Spiess , H.W...Rohr, K.; Spiess , H.W., Nature of nonexponential loss of correlation above the glass transition investigated by multidimensional NMR, Phys. Rev. Lett

Thermophysical Properties of Matter - the TPRC Data Series. Volume 13. Thermal Expansion - Nonmetallic Solids

Science.gov (United States)

1977-01-01

topography of the state of knowledge on the thermal expansion of nonmetallic solids. We believe there is also much food for reflec- West Lafayette...34 Lithium Silicates ......... 713 209 Magnesium Metasilicate MgSiO. .. ......... 715 210 Magnesium Orthosilicate Mg2 SiO . . . . . . . . . . . . 718 211...Antiferromagnetism of Praseodymium," Phys. Rev. Letters, 12(20), 553-5, 1964. 66. Goode, J.M., "Phase Transition Temperature of Polonium ,"J. Chem. Phys., 26(5), 1269

Tratamento das lesões traumáticas instáveis da coluna torácica e lombar com retângulo de Hartshill Treatment of unstable thotacic spine traumatic injuries using Hartshill rectangle

Directory of Open Access Journals (Sweden)

Júlio César Pereira da Cunha

2002-03-01

Full Text Available Foram avaliados 14 pacientes com lesão instável da coluna torácica e lombar, tratados com instrumentação de Hartshill. De uma forma geral, obtivemos bons resultados com a técnica proposta.Fourteen patients with unstable thoracolumbar spine injuries treated with Hartshill's instrumentation have been evaluated. Good results were generally achieved using this technique.

On the origin of spurious errors in many-body expansion for water ...

Indian Academy of Sciences (India)

SOUMEN SAHA

lized in various significant methodological approaches. However, since ..... CSIR, New Delhi is thanked for financial support in the form of GENESIS (BSC-121), a 12th five year Plan project. GNS .... II. accuracy considerations J. Chem. Phys.

Proposta de um desenho da cadeia reversa para resíduos eletroeletrônicos

Directory of Open Access Journals (Sweden)

Reinaldo Alves de Sá Ferreira Júnior

2016-12-01

Full Text Available Com o crescimento da demanda dos equipamentos eletroeletrônicos e de sua rápida obsolescência, gera-se grande volume de resíduos, os quais possuem metais pesados altamente tóxicos, como o mercúrio, cobre, chumbo, arsênio, entre outros. A implantação da Logística Reversa (LR tem sido uma forma de gestão de grande sucesso, tanto no contexto internacional como nacional, e aliada a Politica Nacional de Resíduos Sólidos (PNRS tornou-se uma forma mais eficaz para o gerenciamento desses resíduos. Este artigo teve como objetivo, a partir da revisão na literatura referente à LR, PNRS e REEE apresentar atores, atribuições e processos associados, propondo, desta forma, uma estrutura geral para a cadeia de suprimentos reversa de pós-consumo associada aos REEE. A principal contribuição do artigo é proposição de um desenho da cadeia reversa para resíduos Eletroeletrônicos.

Pettumus Res Publicas algas kirikus antud vandest / Margus Tsahkna

Index Scriptorium Estoniae

Tsahkna, Margus, 1977-

2005-01-01

Autori sõnul on Res Publica petnud inimeste põhiväärtustele tuginevaid ootusi, Eesti riik kaugeneb kodanikust ja tema elulistest huvidest. Isamaaliit paneb ette asuda tegelike probleemide lahendamisele ning kutsub erakondi üles kaitsma rahvuslikke huve

The Response Regulator ResD Plays a Role in Metabolism of Listeria monocytogenes

DEFF Research Database (Denmark)

Larsen, Marianne Halberg; Sørensen, Martine; Ingmer, Hanne

to be transmitted to food processing plants from where it can establish and survive for extended periods of time contaminating processed food products. Recently we have identified the response regulator ResD of L. monocytogenes and showed that it is important for growth in laboratory media and for sugar uptake...... in the upstream regulatory region of several genes of L. monocytogenes and the binding of the ResD protein to some of these regulatory regions upstream putative target genes is analysed by electrophoretic mobility shift assays (EMSAs). In conclusion, the response regulator ResD act is important for metabolisme...

Valorização de resíduos em materiais de construção

OpenAIRE

Pinho, Paulo André Martins de

2014-01-01

O trabalho desenvolvido nesta dissertação enquadra-se no objetivo geral de valorização de resíduos provenientes de unidades de pasta Kraft de eucalipto, nomeadamente cinzas de fundo e cinzas volantes das fornalhas de biomassa. Atualmente uma das mais graves preocupações das sociedades dos países desenvolvidos passa por encontrar um destino adequado para resíduos gerados. A construção civil, aliada com a indústria da produção de pasta e papel que por ano gera milhares de toneladas de resídu...

A study on the electronic and interfacial structures of monolayer ReS2-metal contacts.

Science.gov (United States)

Wang, Jin; Yang, Guofeng; Sun, Rui; Yan, Pengfei; Lu, Yanan; Xue, Junjun; Chen, Guoqing

2017-10-11

In this paper, we perform a systematic and rigorous study to evaluate the Ohmic nature of the top-contact formed by the monolayer ReS 2 (mReS 2 ) and metals (gold, silver, platinum, nickel, titanium, and scandium) by means of first-principles density functional theory calculations. We investigate the potential barrier, charge transfer and atomic orbital overlap at the mReS 2 -metal interface in consideration of van der Waals forces to understand how efficiently carriers could be injected from the metal contact to the mReS 2 channel. ReS 2 is physisorbed on Au and Ag, which leads to little perturbation of its electronic structures and forms a larger Schottky contact and a higher tunnel barrier at the interface. ReS 2 is chemisorbed on Ti and Sc, where the bonding strongly perturbs the electronic structures and is found to be purely Ohmic. The bonding of ReS 2 on Pt and Ni lies between these two extreme cases, demonstrating an intermediate behavior. These findings not only provide an insight into the mReS 2 -metal interfaces but may also prove to be instrumental in the future design of ReS 2 -based devices with good performance.

Origins of IR Intensity in Overtones and Combination Bands in Hydrogen Bonded Systems

Science.gov (United States)

Horvath, Samantha; McCoy, Anne B.

2010-06-01

As the infrared spectra of an increasing number of hydrogen bonded and ion/water complexes have been investigated experimentally, we find that they often contain bands with significant intensity that cannot be attributed to fundamental transitions. In this talk, we explore several sources of the intensity of these overtone and combination bands. A common source of intensity is mode-mode coupling, as is often seen between the proton transfer coordinate and the associated heavy atom vibration. A second important mechanism involves large changes in the dipole moment due the loss of a hydrogen bond. This results in intense overtone transitions involving non-totally symmetric vibrations as well as the introduction of intense combination bands involving intramolecular bending coupled to hindered rotations. These effects will be discussed in the context of several systems, including the spectra of complexes of argon atoms with {H}_3{O}^+, F^-\\cdotH_2O, Cl^-\\cdotH_2O, protonated water clusters,^a and HOONO. T. Guasco, S. Olesen and M. A. Johnson, private communication S. Horvath, A. B. McCoy, J. R. Roscioli and M. A. Johnson, J. Phys. Chem. A, 112, 12337-44 (2008) S. Horvath, A. B. McCoy, B. M. Eliot, G. H. Weddle, J. R. Roscioli and M. A. Johnson, J. Phys. Chem. A, 115, 1556-68 (2010). A. B. McCoy, M. K. Sprague and M. Okumura, J. Phys. Chem. A, 115, 1324-33 (2010)

Condensed phase QM/MM simulations utilizing the exchange core functions to describe exchange repulsions at the QM boundary region

Energy Technology Data Exchange (ETDEWEB)

Umino, Satoru; Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Morita, Akihiro [Department of Chemistry, Graduate School of Science, Tohoku University, Sendai, Miyagi 980-8578 (Japan)

2016-08-28

In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core function (ECF) approach, to compute exchange repulsion E{sub ex} between solute and solvent in the framework of the quantum mechanical (QM)/molecular mechanical (MM) method. The ECF, represented with a Slater function, plays an essential role in determining E{sub ex} on the basis of the overlap model. In the work of Takahashi et al. [J. Chem. Phys. 143, 084104 (2015)], it was demonstrated that our approach is successful in computing the hydrogen bond energies of minimal QM/MM systems including a cationic QM solute. We provide in this paper the extension of the ECF approach to the free energy calculation in condensed phase QM/MM systems by combining the ECF and the QM/MM-ER approach [H. Takahashi et al., J. Chem. Phys. 121, 3989 (2004)]. By virtue of the theory of solutions in energy representation, the free energy contribution δμ{sub ex} from the exchange repulsion was naturally formulated. We found that the ECF approach in combination with QM/MM-ER gives a substantial improvement on the calculation of the hydration free energy of a hydronium ion. This can be attributed to the fact that the ECF reasonably realizes the contraction of the electron density of the cation due to the deficit of an electron.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

36 and -amyloid (A) are investigated by extensive Brownian dynamics simulations, where the inter amino acid interactions are given by a minimalistic model (MM) we recently introduced [J. Chem. Phys. 118 4733 (2003)]. In this model, a ...

Single and Double Infrared Transitions in Rapid Vapor Deposited Parahydrogen Solids: Application to Sample Thickness Determination and Quantitative Infrared Absorption Spectroscopy

National Research Council Canada - National Science Library

Tam, Simon

2001-01-01

...) solid from its infrared (IR) absorption spectrum. Millimeters-thick pH2 solids of exceptional optical clarity can be produced by the rapid vapor deposition method M.E. Fajardo and S. Tam, J. Chem. Phys. 108, 4237 (1998...

Some concepts in condensed phase chemical kinetics

International Nuclear Information System (INIS)

Adelman, S.A.

1986-01-01

Some concepts in condensed phase chemical kinetics which have emerged from a recent rigorous statistical mechanical treatment of condensed phase chemical reaction dynamics (S.A. Adelman, Adv. Chem. Phys.53:61 (1983)) are discussed in simple physical terms

Untitled

Indian Academy of Sciences (India)

Metropolis N, Rosenblueth A, Rosenblueth M, Teller A and Teller E 1953 Equation of state calculations by fast computing machines; J. Chem. Phys, 21 1087-1092 ... its properties and use for automated interpretation; Geophysics 37 507-517 y.

Computational Model of Secondary Palate Fusion and Disruption ChemResTox Data

Data.gov (United States)

U.S. Environmental Protection Agency — Morphogenetic events are driven by cell-generated physical forces and complex cellular dynamics. To improve our capacity to predict developmental effects from...

Corrigendum to "A novel downscaling technique for the linkage of global and regional air quality modeling" published in Atmos. Chem. Phys., 9, 9169–9185, 2009

Directory of Open Access Journals (Sweden)

Y. F. Lam

2010-04-01

Full Text Available Recently, downscaling global atmospheric model outputs (GCTM for the USEPA Community Multiscale Air Quality (CMAQ Initial (IC and Boundary Conditions (BC have become practical because of the rapid growth of computational technologies that allow global simulations to be completed within a reasonable time. The traditional method of generating IC/BC by profile data has lost its advocates due to the weakness of the limited horizontal and vertical variations found on the gridded boundary layers. Theoretically, high quality GCTM IC/BC should yield a better result in CMAQ. Unfortunately, several researchers have found that the outputs from GCTM IC/BC are not necessarily better than profile IC/BC due to the excessive transport of O₃ aloft in GCTM IC/BC. In this paper, we intend to investigate the effects of using profile IC/BC and global atmospheric model data. In addition, we are suggesting a novel approach to resolve the existing issue in downscaling.

In the study, we utilized the GEOS-Chem model outputs to generate time-varied and layer-varied IC/BC for year 2002 with the implementation of tropopause determining algorithm in the downscaling process (i.e., based on chemical (O₃ tropopause definition. The comparison between the implemented tropopause approach and the profile IC/BC approach is performed to demonstrate improvement of considering tropopause. It is observed that without using tropopause information in the downscaling process, unrealistic O₃ concentrations are created at the upper layers of IC/BC. This phenomenon has caused over-prediction of surface O₃ in CMAQ. In addition, the amount of over-prediction is greatly affected by temperature and latitudinal location of the study domain. With the implementation of the algorithm, we have successfully resolved the incompatibility issues in the vertical layer structure between global and regional chemistry models to yield better surface O₃

ConfChem Conference on Flipped Classroom: Using a Blog to Flip a Classroom

Science.gov (United States)

Haile, January D.

2015-01-01

This communication summarizes one of the invited papers to the Flipped Classroom ACS Division of Chemical Education Committee on Computers in Chemical Education online ConfChem held from May 18 to June 24, 2014. Just in Time Teaching is a technique in which students read the material before class and respond to a few questions. In a first-year…

Hidrocarbonetos policíclicos aromáticos em resíduos sólidos industriais: uma avaliação preliminar do risco potencial de contaminação ambiental e humana em áreas de disposição de resíduos

Directory of Open Access Journals (Sweden)

Cristina L. S. Sisinno

Full Text Available A disposição adequada dos resíduos sólidos é importante para evitar que os mesmos se transformem em fonte de contaminação ambiental e humana. A NBR 10.004 - Classificação de Resíduos - lista vários hidrocarbonetos policíclicos aromáticos (HPAs e indica que, a presença de pelo menos um deles na massa bruta do resíduo é suficiente para classificá-lo como resíduo perigoso. O objetivo deste estudo foi verificar a presença de HPAs em amostras de resíduos sólidos provenientes de alguns segmentos industriais, para se obter uma avaliação preliminar do potencial de contaminação que estes resíduos podem representar, caso não recebam destino adequado. Pelo menos um dos HPAs previstos na NBR 10.004 (benzo[a]antraceno, benzo[a]pireno, benzo[b]fluoranteno, benzo[k]fluoranteno, indeno[1,2,3-c,d]pireno, criseno ou fluoranteno foi identificado em todos os resíduos estudados, classificando-os como perigosos. Nossos resultados indicam que todos os resíduos estudados continham HPAs de importância toxicológica, o que implica que sua disposição final seja feita em locais adequados para minimizar os riscos à saúde humana e ambiental oriundos das áreas de disposição de resíduos.

Hidrocarbonetos policíclicos aromáticos em resíduos sólidos industriais: uma avaliação preliminar do risco potencial de contaminação ambiental e humana em áreas de disposição de resíduos

Directory of Open Access Journals (Sweden)

Sisinno Cristina L. S.

2003-01-01

Full Text Available A disposição adequada dos resíduos sólidos é importante para evitar que os mesmos se transformem em fonte de contaminação ambiental e humana. A NBR 10.004 - Classificação de Resíduos - lista vários hidrocarbonetos policíclicos aromáticos (HPAs e indica que, a presença de pelo menos um deles na massa bruta do resíduo é suficiente para classificá-lo como resíduo perigoso. O objetivo deste estudo foi verificar a presença de HPAs em amostras de resíduos sólidos provenientes de alguns segmentos industriais, para se obter uma avaliação preliminar do potencial de contaminação que estes resíduos podem representar, caso não recebam destino adequado. Pelo menos um dos HPAs previstos na NBR 10.004 (benzo[a]antraceno, benzo[a]pireno, benzo[b]fluoranteno, benzo[k]fluoranteno, indeno[1,2,3-c,d]pireno, criseno ou fluoranteno foi identificado em todos os resíduos estudados, classificando-os como perigosos. Nossos resultados indicam que todos os resíduos estudados continham HPAs de importância toxicológica, o que implica que sua disposição final seja feita em locais adequados para minimizar os riscos à saúde humana e ambiental oriundos das áreas de disposição de resíduos.

Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems.

Science.gov (United States)

Liu, Xinzijian; Liu, Jian

2018-03-14

An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD), Liu et al. [J. Chem. Phys. 145, 024103 (2016)] and Zhang et al. [J. Chem. Phys. 147, 034109 (2017)], for quantum statistical mechanics when a single potential energy surface is involved. We first define an effective potential function that is numerically favorable for MES-PIMD and then derive corresponding estimators in MES-PIMD for evaluating various physical properties. Its application to several representative one-dimensional and multi-dimensional models demonstrates that MES-PIMD in principle offers a practical tool in either of the diabatic and adiabatic representations for studying exact quantum statistics of complex/large MES systems when the Born-Oppenheimer approximation, Condon approximation, and harmonic bath approximation are broken.

Non-adiabatic molecular dynamics with complex quantum trajectories. I. The diabatic representation.

Science.gov (United States)

Zamstein, Noa; Tannor, David J

2012-12-14

We extend a recently developed quantum trajectory method [Y. Goldfarb, I. Degani, and D. J. Tannor, J. Chem. Phys. 125, 231103 (2006)] to treat non-adiabatic transitions. Each trajectory evolves on a single surface according to Newton's laws with complex positions and momenta. The transfer of amplitude between surfaces stems naturally from the equations of motion, without the need for surface hopping. In this paper we derive the equations of motion and show results in the diabatic representation, which is rarely used in trajectory methods for calculating non-adiabatic dynamics. We apply our method to the first two benchmark models introduced by Tully [J. Chem. Phys. 93, 1061 (1990)]. Besides giving the probability branching ratios between the surfaces, the method also allows the reconstruction of the time-dependent wavepacket. Our results are in quantitative agreement with converged quantum mechanical calculations.

Some closed form expressions for the generalized secant integrals

International Nuclear Information System (INIS)

Nadarajah, Saralees

2007-01-01

The generalized secant integrals of the form I a (ψ,b)=b a ∫ 0 ψ exp(-bsecθ)(secθ) a dθ for b>0 and 0 a (ψ,b) have been known except when both a and ψ are fixed. In this note, we provide several closed form expressions for I a (ψ,b) applicable for a wide range of values of a and b. We establish their numerical accuracy over the methods presented in Michieli [1998. Point kernel calculations of dose fields from line sources using expanded polynomial form of buildup factor data: generalized secant integral series representations. Radiat. Phys. Chem. 51, 121-128; 2001. Some properties of generalized secant integrals: extended definition and recurrence relations. Radiat. Phys. Chem. 60, 551-554]. Finally, a simple computer program is provided for I a (ψ,b) that could be used widely

A European Res publica

Directory of Open Access Journals (Sweden)

Ola Zetterquist

2011-05-01

Full Text Available The article analyses the fundamental constitutional enigma of the European Union (EU, namely whether the EU can be considered as a (from its Member States separate and independent constitutional legal order. The EU is often referred to as a legal order sui generis, i.e. of a unique character that defies traditional definitions. More specifically, the notion of an independent and separate EU is at odds with the idea of the sovereign state. The notion of the EU as a legal order sui generis is too much influenced by the models of the sovereign state and sovereignty (in the vein of Thomas Hobbes. The key component in the Hobbesian idea of sovereignty is freedom as non-interference. A sovereign state is consequently a state that is free from, i.e. not interfered with by, external actors like, for example, the EU. Put differently, either the EU is sovereign or the Member States are sovereign. By shifting the perspective to a neo-Roman republican understanding of freedom as non-domination the constitutional picture of the EU will become more nuanced. Res publica is best understood as what citizens hold in common and above their narrow self-interest. According to a republican notion of the constitution the purpose of the law is to eliminate the possibility of arbitrary domination. For that reason, not all interference is to be considered as a restriction of freedom but only those restrictions that cannot be justified according to the res publica. Viewed through the republican prism it can be argued that the EU represents an important advancement in securing freedom as non-domination without implying that the EU must become a state. The fundamental enigma can thus be rephrased as a clash between two diverging concepts of freedom. Whereas the EU will always be at odds with the idea of sovereignty (however framed it will be much easier to reconcile with the republican ideal. DOWNLOAD THIS PAPER FROM SSRN: http://ssrn.com/abstract=1837332

A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide

International Nuclear Information System (INIS)

Meng, Qingyong; Meyer, Hans-Dieter

2014-01-01

Employing the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method in conjunction with the multistate multimode vibronic coupling Hamiltonian (MMVCH) model, we perform a full dimensional (9D) quantum dynamical study on the simplest Criegee intermediate, formaldehyde oxide, in five lower-lying singlet electronic states. The ultraviolet (UV) spectrum is then simulated by a Fourier transform of the auto-correlation function. The MMVCH model is built based on extensive MRCI(8e,8o)/aug-cc-pVTZ calculations. To ensure a fast convergence of the final calculations, a large number of ML-MCTDH test calculations is performed to find an appropriate multilayer separations (ML-trees) of the ML-MCTDH nuclear wave functions, and the dynamical calculations are carefully checked to ensure that the calculations are well converged. To compare the computational efficiency, standard MCTDH simulations using the same Hamiltonian are also performed. A comparison of the MCTDH and ML-MCTDH calculations shows that even for the present not-too-large system (9D here) the ML-MCTDH calculations can save a considerable amount of computational resources while producing identical spectra as the MCTDH calculations. Furthermore, the present theoretical B ~ 1 A ′ ←X ~ 1 A ′ UV spectral band and the corresponding experimental measurements [J. M. Beames, F. Liu, L. Lu, and M. I. Lester, J. Am. Chem. Soc. 134, 20045–20048 (2012); L. Sheps, J. Phys. Chem. Lett. 4, 4201–4205 (2013); W.-L. Ting, Y.-H. Chen, W. Chao, M. C. Smith, and J. J.-M. Lin, Phys. Chem. Chem. Phys. 16, 10438–10443 (2014)] are discussed. To the best of our knowledge, this is the first theoretical UV spectrum simulated for this molecule including nuclear motion beyond an adiabatic harmonic approximation

E-chem page: A Support System for Remote Diagnosis of Water Quality in Boiling Water Reactors

International Nuclear Information System (INIS)

Naohiro Kusumi; Takayasu Kasahara; Kazuhiko Akamine; Kenji Tada; Naoshi Usui; Nobuyuki Oota

2002-01-01

It is important to control and maintain water quality for nuclear power plants. Chemical engineers sample and monitor reactor water from various subsystems and analyze the chemical quality as routine operations. With regard to controlling water quality, new technologies have been developed and introduced to improve the water quality from both operation and material viewpoints. To maintain the quality, it is important to support chemical engineers in evaluating the water quality and realizing effective retrieval of stored data and documents. We have developed a remote support system using the Internet to diagnose BWR water quality, which we call e-chem page. The e-chem page integrates distributed data and information in a Web server, and makes it easy to evaluate the data on BWR water chemistry. This system is composed of four functions: data transmission, water quality evaluation, inquiry and history retrieval system, and reference to documents on BWR water chemistry. The developed system is now being evaluated in trial operations by Hitachi, Ltd. and an electric power company. In addition diagnosis technology applying independent component analysis (ICA) is being developed to improve predictive capability of the system. This paper describes the structure and function of the e-chem page and presents results of obtained with the proposed system for the prediction of chemistry conditions in reactor water. (authors)

Air Quality Modeling for the Urban Jackson, Mississippi Region Using a High Resolution WRF/Chem Model

Directory of Open Access Journals (Sweden)

Shelton J. Swanier

2011-06-01

Full Text Available In this study, an attempt was made to simulate the air quality with reference to ozone over the Jackson (Mississippi region using an online WRF/Chem (Weather Research and Forecasting–Chemistry model. The WRF/Chem model has the advantages of the integration of the meteorological and chemistry modules with the same computational grid and same physical parameterizations and includes the feedback between the atmospheric chemistry and physical processes. The model was designed to have three nested domains with the inner-most domain covering the study region with a resolution of 1 km. The model was integrated for 48 hours continuously starting from 0000 UTC of 6 June 2006 and the evolution of surface ozone and other precursor pollutants were analyzed. The model simulated atmospheric flow fields and distributions of NO2 and O3 were evaluated for each of the three different time periods. The GIS based spatial distribution maps for ozone, its precursors NO, NO2, CO and HONO and the back trajectories indicate that all the mobile sources in Jackson, Ridgeland and Madison contributing significantly for their formation. The present study demonstrates the applicability of WRF/Chem model to generate quantitative information at high spatial and temporal resolution for the development of decision support systems for air quality regulatory agencies and health administrators.

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

Science.gov (United States)

Nakata, Maho; Shimazaki, Tomomi

2017-06-26

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

Theoretical Studies of Solid Nitromethane

National Research Council Canada - National Science Library

Sorescu, Dan

2001-01-01

.... The intermolecular potential used is of the Buckingham 6-exp form plus charge-charge Coulombic interactions and has been previously developed by us (Sorescu, D. C.; Rice, B. M.; Thompson, D. L. J: Phys. Chem. 1997, BlOl, 798...

Isamaa ja Res Publica liit tõotab neile kõrget kohta edetabelis / Rasmus Kagge

Index Scriptorium Estoniae

Kagge, Rasmus, 1977-

2006-01-01

Ilmunud ka: Postimees : na russkom jazõke 10. apr. lk. 7. TNS Emori märtsikuu erakondade populaarsusuuringu tulemused näitavad, et Res Publicaga liituda otsustanud Isamaaliit on tõusnud poliitedetabelis kolmandale kohale. Res Publica reiting on endiselt madal, edetabelit juhib Keskerakond. Diagrammid: Isamaaliit kogub toetajaid tõusvas tempos. Vt. samas: Ühendpartei Eesti Eest! otsib endale uut nime

Res Publica murrab läbi / Urmo Kübar

Index Scriptorium Estoniae

Kübar, Urmo, 1978-

2004-01-01

Ilmunud ka: Võta Võim : na russkom jazõke, 28. apr. 2004, lk. 1. 18. aprillil 2004 Tallinnas toimunud Res Publica valimiskonverentsist, kus kinnitati programm ja kandidaadid Euroopa Parlamendi valimisteks. Esinesid Urmas Reinsalu ja Juhan Parts. Vt. samas: Kust tuli 'Murrame läbi'?

Comment on 'On higher order corrections to gyrokinetic Vlasov-Poisson equations in the long wavelength limit' [Phys. Plasmas 16, 044506 (2009)

International Nuclear Information System (INIS)

Parra, Felix I.; Catto, Peter J.

2009-01-01

A recent publication [F. I. Parra and P. J. Catto, Plasma Phys. Controlled Fusion 50, 065014 (2008)] warned against the use of the lower order gyrokinetic Poisson equation at long wavelengths because the long wavelength, radial electric field must remain undetermined to the order the equation is obtained. Another reference [W. W. Lee and R. A. Kolesnikov, Phys. Plasmas 16, 044506 (2009)] criticizes these results by arguing that the higher order terms neglected in the most common gyrokinetic Poisson equation are formally smaller than the terms that are retained. This argument is flawed and ignores that the lower order terms, although formally larger, must cancel without determining the long wavelength, radial electric field. The reason for this cancellation is discussed. In addition, the origin of a nonlinear term present in the gyrokinetic Poisson equation [F. I. Parra and P. J. Catto, Plasma Phys. Controlled Fusion 50, 065014 (2008)] is explained.

On the issues of resolving a low melting combination as a definite ...

Indian Academy of Sciences (India)

On the issues of resolving a low melting combination as a definite eutectic or an elusive cocrystal: A critical .... and external (surroundings - temperature, pressure, sol- vent, kinetics, etc.) ...... Chem. Res. 39 2068; (d) Urbanus J, Roelands C P M,.

Heterozygous Mutations in TREX1 Cause Familial Chilblain Lupus and Dominant Aicardi-Goutières Syndrome

Science.gov (United States)

Rice, Gillian; Newman, William G.; Dean, John; Patrick, Teresa; Parmar, Rekha; Flintoff, Kim; Robins, Peter; Harvey, Scott; Hollis, Thomas; O’Hara, Ann; Herrick, Ariane L.; Bowden, Andrew P.; Perrino, Fred W.; Lindahl, Tomas; Barnes, Deborah E.; Crow, Yanick J.

2007-01-01

TREX1 constitutes the major 3′→5′ DNA exonuclease activity measured in mammalian cells. Recently, biallelic mutations in TREX1 have been shown to cause Aicardi-Goutières syndrome at the AGS1 locus. Interestingly, Aicardi-Goutières syndrome shows overlap with systemic lupus erythematosus at both clinical and pathological levels. Here, we report a heterozygous TREX1 mutation causing familial chilblain lupus. Additionally, we describe a de novo heterozygous mutation, affecting a critical catalytic residue in TREX1, that results in typical Aicardi-Goutières syndrome. PMID:17357087

ChemCam at Gale Crater: Highlights and Discoveries from Three Years of Chemical Measurements on Mars

Science.gov (United States)

Blaney, Diana L.; Wiens, Roger; Maurice, Sylvestre; Gasnault, Olivier; Anderson, Ryan; Bridges, John; Bridges, Nathan; Clegg, Samuel; Clark, Benton; Ehlmann, Bethany; Dyar, Melinda D.; Fisk, Martin; Francis, Raymond; Fabre, Cecile; Forni, Olivier; Frydenvang, Jens; Johnson, Jeffery; Lanza, Nina; Leveille, Richard; Lasue, Jeremie; Le Deit, Laetitia; Mangold, Nicholas; Melikechi, Noureddine; Nachon, Marion; Newsom, Horton; Payre, Valerie; Rapin, William; Sautter, Violane; Vaniman, David; Grotzinger, John; Vasavad, Ashwin; Crisp, Joy

2015-11-01

ChemCam has undertaken a detailed chemical investigation of the rocks and soils at Gale crater over the last three years with over six thousand separate geochemical measurements. Recent recalibration of the ChemCam data using a new library of >350 geochemical standards has enabled increased elemental accuracies over a wider compositional range. The increased accuracy combined with ChemCam’s small spot size allows for the chemistry of mineral end members including feldspars, high silica, oxide rich grains to be identified. ChemCam has observed both sedimentary and igneous compositions. Igneous compositions are generally present in conglomerates and in float rocks. Compositions show a wide range of igneous chemistry ranging from basaltic to feldspar rich assemblages.Sedimentary rocks have a wide range of compositions reflecting both differences in chemical source regions and in depositional and diagenetic histories. The “Sheepbed” mudstones cluster around Martian average crustal compositions. The “Kimberley” outcrop showed enhanced potassium reaching concentrations up to ~6 wt% K2O. More recent observations in the Murray Formation at the base of Mt. Sharp reveal mudstones that are lower in magnesium and higher in silica and aluminum than the more basaltic mudstones previously investigated. Extremely high silica (75-85 wt%) deposits have also been identified. The high silica observations were associated with increased TiO2, While the Murray mudstones are generally low in magnesium, local enhancements in magnesium have also been noted associated with resistant facies in the outcrop. Chemical trends also indicate that iron oxide phases may also be present as cements. Sandstone facies with a mafic composition are also present. Veins in the unit also show a wide range of compositions indicating fluid chemistries rich in calcium sulfate, fluorine, magnesium and iron were present. Vein chemistry could be the result of distinct fluids migrating through from a

Res Publica nõuab Leinatammelt 44 600 krooni / Kadri Jakobson

Index Scriptorium Estoniae

Jakobson, Kadri, 1970-

2005-01-01

Res Publica nõuab Reformierakonda üle läinud Tarmo Leinatammelt maksmata jäänud liikmemaksu, fraktsioon kutsub teda üles loobuma kohast Riigikogus. Erakonna pressiesindaja Riina Vändre selgitus

Res Publica soovib riigikogulaste kuluhüvitiste korra muutmist / Siim-Valmar Kiisler ; interv. Kalle Muuli

Index Scriptorium Estoniae

Kiisler, Siim, 1965-

2003-01-01

Res Publica saadikud teevad Riigikogu juhatusele ettepaneku muuta kuluhüvitiste korda, teatas intervjuus Res Publica saadikurühma esimees Siim-Valmar Kiisler. Kommenteerivad: Jaanus Männik, Toomas Varek. Vt. samas: Riigikogu liikmete vastuseid küsimustele tööga seotud kulude kohta: Robert Lepikson, Reet Roos, Janno Reiljan

US defensive operations against Libya and the nuclear accident at Chernobyl. Markup before the Committee on Foreign Affairs, House of Representatives, Ninety-Ninth Congress, Second Session on H. Res. 424 and H. Res 440, May 1, 1986

International Nuclear Information System (INIS)

Anon.

1986-01-01

The House Foreign Affairs Committee met to mark up two resolutions: H. Res. 424 and H. Res. 440. H. Res. 424 thanks the United Kingdom for its assistance in the April 14, 1986 operation against Libya. Despite objections to the raid and to including the British, as well as questions about the quality of the US response and about the President's compliance with the Constitution and the War Powers Resolution, the resolution passed. H. Res. 440 expresses sympathy to the victims of the Chernobyl accident and asks the Soviet Union to relax restrictions on communications and the transfer of whatever technology and assistance will be helpful. It also criticizes the Soviet handling of information about the accident. An amendment strengthened the wording of the criticism, and the resolution passed. The report includes the committee discussion and the tests of the two resolutions

Quantum density fluctuations in liquid neon from linearized path-integral calculations

International Nuclear Information System (INIS)

Poulsen, Jens Aage; Scheers, Johan; Nyman, Gunnar; Rossky, Peter J.

2007-01-01

The Feynman-Kleinert linearized path-integral [J. A. Poulsen et al., J. Chem. Phys. 119, 12179 (2003)] representation of quantum correlation functions is applied to compute the spectrum of density fluctuations for liquid neon at T=27.6 K, p=1.4 bar, and Q vector 1.55 Aa -1 . The calculated spectrum as well as the kinetic energy of the liquid are in excellent agreement with the experiment of Cunsolo et al. [Phys. Rev. B 67, 024507 (2003)

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.;

Ultraviolet and Visible Photochemistry of Methanol at 3D Mesoporous Networks: TiO2 and Au-TiO2

Science.gov (United States)

2013-05-23

adsorbates are known to bend the bands of n-type semi- conductors ( ZnO , TiO2, etc.) upward, 21,133,134 which drives hole diffusion toward the surface... Electrochemistry of Ω-Functionalized Alkanethiolate-Stabilized Gold Cluster Compounds. J. Am. Chem. Soc. 1996, 118 (17), 4212−4213. (48) Dagan, G.; Tomkiewicz...Tsubota, S.; Haruta, M. FTIR Study of Carbon Monoxide Oxidation and Scrambling at Room Temperature over Gold Supported on ZnO and TiO2. J. Phys. Chem

Reactions of Ions with Ionic Liquid Vapors by Selected-Ion Flow Tube Mass Spectrometry

Science.gov (United States)

2011-03-29

Emel’yanenko, V. N.; Verevkin, S. P.; Heintz, A.; Corfield, J.-A.; Deyko, A.; Lovelock , K. R. J.; Licence, P.; Jones, R. G. Pyrrolidinium- Based Ionic...112, 11734–11742. (2) Lovelock , K. R. J.; Deyko, A.; Licence, P.; Jones, R. G. Vaporisa- tion of an Ionic Liquid Near Room Temperature. Phys. Chem...Relevance of pKa from Aqueous Solutions. J. Am. Chem. Soc. 2003, 125, 15411–15419. (15) Armstrong, J. P.; Hurst, C.; Jones, R. G.; Licence, P.; Lovelock , K

Unravelling the Conformational Landscape of Nicotinoids: the Structure of Cotinine by Broadband Rotational Spectroscopy

Science.gov (United States)

Uriarte, Iciar; Ecija, Patricia; Cocinero, Emilio J.; Perez, Cristobal; Caballero-Mancebo, Elena; Lesarri, Alberto

2015-06-01

Alkaloids such as nicotine, cotinine or anabasine share a common floppy structural motif consisting of a two-ring assembly with a 3-pyridil methylamine skeleton. In order to investigate the structure-activity relationship of these biomolecules, structural studies with rotational resolution have been carried out for nicotine and anabasine in the gas phase, where these molecules can be probed in an "interaction-free" environment (no solvent or crystal-packing interactions). We hereby present a structural investigation of cotinine in a jet expansion using the chirped-pulse Fourier-transform microwave (CP-FTMW) spectrometer recently built at the University of the Basque Country (UPV-EHU). The rotational spectrum (6-18 GHz) reveals the presence of two different conformations. The conformational preferences of cotinine originate from the internal rotation of the two ring moieties, the detected species differing in a near 180° rotation of pyridine. The final structure is modulated by steric effects. J.-U. Grabow, S. Mata, J. L. Alonso, I. Peña, S. Blanco, J. C. López, C. Cabezas, Phys. Chem. Chem. Phys. 2011, 13, 21063. A. Lesarri, E. J. Cocinero, L. Evangelisti, R. D. Suenram, W. Caminati, J.-U. Grabow, Chem. Eur. J. 2010, 16, 10214.

International symposium on 'applications of zeolites in heterogeneous catalysis'

Energy Technology Data Exchange (ETDEWEB)

1978-11-01

The International Symposium on applications of zeolites in heterogeneous catalysis, organized by the Hungarian Chemical Society (Szeged, Hung. 9/11-14/78), included 48 papers, which were published in the Vertical Bar3Vertical BarActa Phys. Chem. (Szeged) 24.

Validity of the Rosenfeld relationship: A comparative study of the ...

Indian Academy of Sciences (India)

ATREYEE BANERJEE

we find that the NTW model has mixed characteristics of simple liquids and ionic melts. Our study further ... and the value of the Rosenfeld exponents are differ- ent from that found for ..... Lennard-Jones chains J. Chem. Phys. 129 164904. 4.

Uptake of ozone to mixed sodium bromide/ citric acid solutions

Science.gov (United States)

Lee, Ming-Tao; Steimle, Emilie; Bartels-Rausch, Thorsten; Kato, Shunsuke; Lampimäki, Markus; Brown, Matthew; van Bokhoven, Jeroen; Nolting, Frithjof; Kleibert, Armin; Türler, Andreas; Ammann, Markus

2013-04-01

headgroup [5]. In this study we would like to go one step further and look into the effect of a more complex organic compound, CA. We used ambient pressure XPS on a vacuum liquid microjet. The continuously refreshed free-flowing aqueous filament under vacuum permits photoelectron spectroscopy measurements from volatile aqueous interfaces in absence of beam damage [6]. Measurements were made at the SIM beam line of the Swiss Light Source (SLS) at the Paul Scherrer Institute. The ability to tune the photon energy (150-2000 eV) is crucial to get precise component ratios as a function of photoelectron kinetic energy and thus probe depth, thus allowing to determine relative concentrations of citric acid and bromide at the surface and in the bulk, respectively. REFERENCES [1] Clifford and Donaldson, J. Phys. Chem. A, 111, 9809-9814, (2007). [2] Oldridge and Abbatt, J. Phys. Chem. A, 115, 2590-2598, (2011). [3] S. Ghosal et al., Science 307, 563 (2005). [4] M.A. Brown et al., Phys. Chem. Chem. Phys. 10, 4778 (2008). [5] M. Krisch et al., J. Phys. Chem. C 111, 13497 (2007). [6] M.A. Brown et al., J. Phys. Chem. Lett. 3, 231 (2012).

Markers of Ovarian Cancer Using a Glycoprotein/Antibody Array

Science.gov (United States)

2014-05-01

Article dx.doi.org/10.1021/pr400169n | J. Proteome Res. 2013, 12, 3342−33523350 osteopontin fragments for ovarian cancer in urine . Clin. Cancer Res. 2006...absorbent under urea /dithiothreitol denatured environment. Anal. Biochem. 2010, 398 (1), 34−44. (26) Chiu, P. C.; Chung, M. K.; Koistinen, R.; Koistinen... Synthesis and functional analyses of nuclear clusterin, a cell death protein. J. Biol. Chem. 2003, 278 (13), 11590−600. (60) Hassan, M. K.; Watari, H

Cyclin D1-AR Crosstalk: Potential Implications for Therapeutic Response in Prostate Cancer

Science.gov (United States)

2013-06-01

metastatic androgen-independent prostate cancer. Clin Cancer Res 2004; 10: 924–928. 12 Toogood PL, Harvey PJ, Repine JT, Sheehan DJ, VanderWel SN, Zhou H et...al. Discovery of a potent and selective inhibitor of cyclin-dependent kinase 4/6. J Med Chem 2005; 48: 2388–2406. 13 Fry DW, Harvey PJ, Keller PR...cyclin- dependent kinase 6 specific inhibition. J Med Chem 2006; 49: 3826–3831. 58 Lim JT, Mansukhani M, Weinstein IB. Cyclin-dependent kinase 6

Making cities energy efficient. Urban and regional planning adopting RES

Energy Technology Data Exchange (ETDEWEB)

Ahonen, A.-M.; David, T.; Dorfner, J. [and others

2013-06-01

This report summarises the outcomes of a 30 months duration continuing education project entitled 'Urban Planners with Renewable Energy Skills' (UP-RES). The project was carried out by a multi-disciplinary international consortium with the aim of informing planners and related professionals about energy-efficient and CO{sub 2} reducing technologies, practices and systems that can be developed across urban areas to serve whole communities. This report provides an overview of the key issues: The overall project approach to devising a training program based on preceding training needs analysis The key tasks involved in creating the training materials The marketing of the training as well as evaluation results Best practise examples of RES in urban planning. The UP-RES project has focused on several major target groups. These include those groups directly involved in taking forward renewable energy projects for whom the UP-RES training was principally focused; those who wish to deliver such training programmes; and policy makers who are ultimately responsible for the decisions that govern how widely such technologies will be implemented. Each of these groups has its own perspective concerning renewable energy technologies so the report is structured accordingly: For professionals involved in implementation: Among those professions that are likely to become involved with renewable energy initiatives in urban areas are urban planners, architects, energy suppliers, developers, building owners, and consulting engineers. For these professionals chapters 3.2 (summary of training need analysis) and 4 (best practise examples) are most likely to appeal. For training experts and organisations: Training programmes that address the relevance of renewable energies in urban areas require a comprehensive set of materials. As an example of how to organise training courses and lessons learnt, chapter 3 might be interesting. For the generally interested: Renewable energies are

DNA binding and cleavage activity by a mononuclear iron(II)Schiff ...

Indian Academy of Sciences (India)

e-mail: rajarshi_chem@yahoo.co.in; bunair@clri.res.in. MS received 21 January ..... thesis, single crystal X-ray structural characterization of an iron(II) complex (1) ... of Burdwan and Council for Scientific and Industrial. Research (CSIR), New ...

Facteurs de risque et dépistage du cancer chez les Premières Nations en Ontario

Directory of Open Access Journals (Sweden)

Maegan V. Mazereeuw

2017-01-01

Full Text Available Introduction : L'absence d'identificateurs, dans les bases de données administratives sur la santé, nous empêche de bien comprendre le fardeau du cancer chez les Premières Nations. Notre étude compare les facteurs de risque et le dépistage du cancer chez les membres des Premières Nations en Ontario (vivant dans des réserves et hors réserves et chez les Ontariens non autochtones, en s'appuyant sur deux enquêtes sur la santé. Méthodologie : Les taux normalisés selon l'âge ont été calculés en utilisant la phase 2 de l'Enquête régionale sur la santé des Premières Nations (ERS de 2008-2010 pour les Premières Nations dans des réserves et l'Enquête sur la santé dans les collectivités canadiennes (ESCC de 2007-2013 pour les membres des Premières Nations hors réserves et les Ontariens non autochtones. Des rapports de taux (RT et des tests du chi carré de Pearson (pour les différences de proportion ont été utilisés pour comparer les estimations entre les membres des Premières Nations (dans des réserves et hors réserves et les Ontariens non autochtones. Résultats : Une proportion plus élevée d'hommes, de femmes et d'adolescents des Premières Nations vivant dans des réserves fumaient (RT = 1,97, 2,78 et 7,21 respectivement et souffraient d'obésité (RT = 1,73, 2,33 et 3,29 respectivement, comparativement à leurs homologues non autochtones. Des tendances similaires ont été observées chez les membres des Premières Nations vivant hors réserves. La consommation excessive ponctuelle d'alcool fréquente était également plus répandue chez les hommes et les femmes des Premières Nations vivant dans des réserves (RT = 1,28 et 2,22, respectivement et hors réserves (RT = 1,70 et 1,45, respectivement que chez les Ontariens non autochtones. Les hommes et les femmes des Premières Nations vivant dans des réserves étaient deux fois moins susceptibles de consommer des fruits au moins deux fois par jour et des l

Comment on “Maxwell's equations and electromagnetic Lagrangian density in fractional form” [J. Math. Phys. 53, 033505 (2012)

International Nuclear Information System (INIS)

Rabei, Eqab M.; Al-Jamel, A.; Widyan, H.; Baleanu, D.

2014-01-01

In a recent paper, Jaradat et al. [J. Math. Phys. 53, 033505 (2012)] have presented the fractional form of the electromagnetic Lagrangian density within the Riemann-Liouville fractional derivative. They claimed that the Agrawal procedure [O. P. Agrawal, J. Math. Anal. Appl. 272, 368 (2002)] is used to obtain Maxwell's equations in the fractional form, and the Hamilton's equations of motion together with the conserved quantities obtained from fractional Noether's theorem are reported. In this comment, we draw the attention that there are some serious steps of the procedure used in their work are not applicable even though their final results are correct. Their work should have been done based on a formulation as reported by Baleanu and Muslih [Phys. Scr. 72, 119 (2005)

Inverse modelling of radionuclide release rates using gamma dose rate observations

Science.gov (United States)

Hamburger, Thomas; Evangeliou, Nikolaos; Stohl, Andreas; von Haustein, Christoph; Thummerer, Severin; Wallner, Christian

2015-04-01

inversion method uses a Bayesian formulation considering uncertainties for the a priori source term and the observations (Eckhardt et al., 2008, Stohl et al., 2012). The a priori information on the source term is a first guess. The gamma dose rate observations are used to improve the first guess and to retrieve a reliable source term. The details of this method will be presented at the conference. This work is funded by the Bundesamt für Strahlenschutz BfS, Forschungsvorhaben 3612S60026. References Davoine, X. and Bocquet, M., Atmos. Chem. Phys., 7, 1549-1564, 2007. Devell, L., et al., OCDE/GD(96)12, 1995. Eckhardt, S., et al., Atmos. Chem. Phys., 8, 3881-3897, 2008. Saunier, O., et al., Atmos. Chem. Phys., 13, 11403-11421, 2013. Stohl, A., et al., Atmos. Environ., 32, 4245-4264, 1998. Stohl, A., et al., Atmos. Chem. Phys., 5, 2461-2474, 2005. Stohl, A., et al., Atmos. Chem. Phys., 12, 2313-2343, 2012.

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

Science.gov (United States)

Chirdon, William

2017-01-01

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

Germinação carpogênica de Sclerotinia sclerotiorum sob diferentes resíduos e extratos de plantas cultivadas

Directory of Open Access Journals (Sweden)

Francimar Perez Matheus da Silva

2011-09-01

Full Text Available Os efeitos de resíduos de plantas cultivadas e seus extratos sobre Sclerotinia sclerotiorum são poucos conhecidos. Três experimentos foram conduzidos, com resíduos de plantas cultivadas e seus extratos etanólicos e suas partições. Resíduos e extratos de culturas de aveia, ervilhaca, feijão, milheto, milho e trigo foram avaliados em condições controladas. Escleródios cobertos com resíduos de aveia, ervilhaca, feijão e milheto não germinaram carpogenicamente. Extratos etanólicos de resíduos de aveia e ervilhaca mostraram-se eficientes na inibição da germinação carpogênica, enquanto que do milheto e do trigo não diferiram da testemunha. Todas as partições de extratos etanólicos avaliadas reduziram a germinação carpogênica. Resíduos vegetais afetaram negativamente o número de apotécios emitidos por escleródio.

Analüütikud ennustavad Res Publicale mõõnast pääsu / Rasmus Kagge

Index Scriptorium Estoniae

Kagge, Rasmus, 1977-

2005-01-01

Poliitikavaatlejate hinnangul ületab Res Publica mõõna ja saab järgmistel parlamendivalimistel kuni 12 kohta, kui nad loobuvad "uue poliitika" stiilis loosungitest ja kõrkusest. Lisa: Mõõna põhjusi. Vt. samas: Taavi Veskimägi lubas lõpetada Res Publica peataoleku

Effects of representation on students solving physics problems: A fine-grained characterization

Directory of Open Access Journals (Sweden)

Patrick B. Kohl

2006-05-01

Full Text Available Recent papers document that student problem-solving competence varies (often strongly with representational format, and that there are significant differences between the effects that traditional and reform-based instructional environments have on these competences [Kohl and Finkelstein, Phys. Rev. ST Phys. Educ. Res. 1, 010104 (2005; Kohl and Finkelstein, Phys. Rev. ST Phys. Educ. Res. 2, 010102 (2006]. These studies focused on large-lecture introductory physics courses, and included aggregate data on student performance on quizzes and homeworks. In this paper, we complement previous papers with finer-grained in-depth problem-solving interviews. In 16 interviews of students drawn from these classes, we investigate in more detail how and when student problem-solving performance varies with problem representation (verbal, mathematical, graphical, or pictorial. We find that student strategy often varies with representation, and that in this environment students who show more strategy variation tend to perform more poorly. We also verify that student performance depends sensitively on the particular combination of representation, topic, and student prior knowledge. Finally, we confirm that students have generally robust opinions of their representational skills, and that these opinions correlate poorly with their actual performances.

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene

International Nuclear Information System (INIS)

Lara-Castells, María Pilar de; Mitrushchenkov, Alexander O.; Stoll, Hermann

2015-01-01

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag 2 /graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag 2 /graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

Energy Technology Data Exchange (ETDEWEB)

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)

2015-09-14

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.

Application of the RES methodology for identifying features, events and processes (FEPs) for near-field analysis of copper-steel canister

International Nuclear Information System (INIS)

Vieno, T.; Hautojaervi, A.; Raiko, H.; Ahonen, L.; Salo, J.P.

1994-12-01

Rock Engineering Systems (RES) is an approach to discover the important characteristics and interactions of a complex problem. Recently RES has been applied to identify features, events and processes (FEPs) for performance analysis of nuclear waste repositories. The RES methodology was applied to identify FEPs for the near-field analysis of the copper-steel canister for spent fuel disposal. The aims of the exercise were to learn and test the RES methodology and, secondly, to find out how much the results differ when RES is applied by two different groups on the same problem. A similar exercise was previously carried out by a SKB group. A total of 90 potentially significant FEPs were identified. The exercise showed that the RES methodology is a practicable tool to get a comprehensive and transparent picture of a complex problem. The approach is easy to learn and use. It reveals the important characteristics and interactions and organizes them in a format easy to understand. (9 refs., 5 figs., 3 tabs.)

Rozhovor s Jiřím Poláchem a Michaelou Záluskou z Knihovny ÚOCHB

Czech Academy of Sciences Publication Activity Database

Burešová, Iva

2-3 (2016) E-ISSN 1805-2800 Keywords : interview * Institute of Organic Chemistry and Biochemistry of the CAS * library tramformation * chemLib https://www.lib.cas.cz/casopis-informace/knihovna-uochb/

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)

On synthesis and optimization of steam system networks. 3. Pressure drop consideration

CSIR Research Space (South Africa)

Price, T

2010-08-01

Full Text Available Heat exchanger networks in steam systems are traditionally designed to operate in parallel. Coetzee and Majozi (Ind. Eng. Chem. Res. 2008, 47, 4405-4413) found that by reusing steam condensate within the network the steam flow rate could be reduced...

Synthesis and optimization of steam system networks. 2. Multiple steam levels

CSIR Research Space (South Africa)

Price, T

2010-08-01

Full Text Available The use of steam in heat exchanger networks (HENs) can be reduced by the application of heat integration with the intention of debottlenecking the steam boiler and indirectly reducing the water requirement [Coetzee and Majozi. Ind. Eng. Chem. Res...

Thermodynamics and kinetics of graphene chemistry: a graphene hydrogenation prototype study.

Science.gov (United States)

Pham, Buu Q; Gordon, Mark S

2016-12-07

The thermodynamic and kinetic controls of graphene chemistry are studied computationally using a graphene hydrogenation reaction and polyaromatic hydrocarbons to represent the graphene surface. Hydrogen atoms are concertedly chemisorped onto the surface of graphene models of different shapes (i.e., all-zigzag, all-armchair, zigzag-armchair mixed edges) and sizes (i.e., from 16-42 carbon atoms). The second-order Z-averaged perturbation theory (ZAPT2) method combined with Pople double and triple zeta basis sets are used for all calculations. It is found that both the net enthalpy change and the barrier height of graphene hydrogenation at graphene edges are lower than at their interior surfaces. While the thermodynamic product distribution is mainly determined by the remaining π-islands of functionalized graphenes (Phys. Chem. Chem. Phys., 2013, 15, 3725-3735), the kinetics of the reaction is primarily correlated with the localization of the electrostatic potential of the graphene surface.

Reconciling semiclassical and Bohmian mechanics. III. Scattering states for continuous potentials

International Nuclear Information System (INIS)

Trahan, Corey; Poirier, Bill

2006-01-01

In a previous paper [B. Poirier, J. Chem. Phys. 121, 4501 (2004)] a unique bipolar decomposition Ψ=Ψ 1 +Ψ 2 was presented for stationary bound states Ψ of the one-dimensional Schroedinger equation, such that the components Ψ 1 and Ψ 2 approach their semiclassical WKB analogs in the large-action limit. The corresponding bipolar quantum trajectories, as defined in the usual Bohmian mechanical formulation, are classical-like and well behaved, even when Ψ has many nodes or is wildly oscillatory. A modification for discontinuous potential stationary scattering states was presented in a second, companion paper [C. Trahan and B. Poirier, J. Chem. Phys.124, 034115 (2006), previous paper], whose generalization for continuous potentials is given here. The result is an exact quantum scattering methodology using classical trajectories. For additional convenience in handling the tunneling case, a constant-velocity-trajectory version is also developed

Reinsalu : Res Publica lisab kiirust / Urmas Reinsalu ; interv. Lauri Tankler

Index Scriptorium Estoniae

Reinsalu, Urmas, 1975-

2004-01-01

Ilmunud ka: Võta Võim : na russkom jazõke, 28. apr. 2004, lk. 4. Res Publica esikandidaat Urmas Reinsalu erakonna valimiskampaania eesmärkidest, võimalustest nende eesmärkide saavutamiseks ja erakonna valimisprogrammi ning kandidaatide eelistest konkurentide ees

Energetic, electronic and optical properties of lanthanide doped TiO2: An ab initio LDA+U study

CSIR Research Space (South Africa)

Mulwa, WM

2016-05-01

Full Text Available potential, J. Chem. Phys. 118 (2003) 8207. doi:10.1063/1.1564060. [23] X. Ren, Beyond LDA and GGA - Tackling exact exchange , hybrid functional , MP2 , and RPA with numeric atom-centered orbitals The Fritz-Haber-Institute ab initio molecular simulations.... Calzolari, A. Ruini, A. Catellani, Anchor Group versus Conjugation: Toward the Gap-State Engineering of Functionalized ZnO (101̅0) Surface for Optoelectronic Applications, J. Am. Chem. Soc. 133 (2011) 5893–5899. [36] R. Gillen, S.J. Clark, J. Robertson...

Toxicity Evaluation of Engineered Nanomaterials: Portable In Vitro Chamber to Study Realistic Occupational Exposure in Biological Systems (Phase 2 Studies)

Science.gov (United States)

2012-01-12

obtained by the X- ray diffraction measurements [37-43]. In recent years theoretical methods have become one of the important tools to investigate the... Rai , A.; Mukherjee, D.; Zachariah, M.R. J. Phys. Chem. B 2005, 109, 7290. [66] Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169 . [67...Murdock, R.C.; Schrand, A.M.; Robinson, B.L.; Newport, G.D.; Schlager, J.J.; Oldenburg , S.J.; Paule, M.G.; Slikker, W. Jr.; A: Approved for public

International Symposium on Solute-Solute-Solvent Interactions (7th) Held at Reading, United Kingdom on 15-19 July 1985.

Science.gov (United States)

1985-07-19

between conceptually opposed models, such as mass artion law binding and Poisson- Roltzmann condensation; and the few experimental cr teria available for a...Phys. 60, 1545 (19714). 2. R. Sonnenschein and K. Heinzinger, Chem. Phys. Lett. 102, 550 (1983). . 3. Gy. I. Szasz , K. Heinzinger and W.O. Riede, Z...between the gas and the aqueous phases is given by the Henry’s law constant, Ii, defined as H = HgX(g)J[IHgX(solv)] .1 The magnitude H is ~;trongly

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

International Nuclear Information System (INIS)

2009-01-01

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

Long-term Field Experiments as Important Source of Knowledge - Aims of the BonaRes Data Centre

Science.gov (United States)

Grosse, Meike; Hierold, Wilfried

2017-04-01

BonaRes is short for "soil as a sustainable resource for the bioeconomy". It is funded by the German Federal Ministry of Education and Research (BMBF) under the umbrella of the National Research Strategy BioEconomy 2030. BonaRes consists of ten interdisciplinary research project consortia and the 'BonaRes - Centre for Soil Research' (see also Wollschläger et al 2016). It is one task of the BonaRes Data Centre as part of the 'BonaRes - Centre for Soil Research', to collect data and meta-data of agricultural long-term field experiments (LTFE) in Germany. The definition of LTFE in the context of BonaRes is a minimum duration of twenty years and a static design. LTFE are essential research infrastructures for agricultural sciences and soil sciences amongst other disciplines. Some LTFE run since a very long time; the start of the oldest one in Germany was 1878. Therefore, in many cases valuable time series exist. Data sets of LTFE shall be compiled and made publicly available by the BonaRes Data Centre. The public availability together with an easy access will lead to an enhanced usability of the data. This probably makes the LTFE itself more valuable through an improved visibility and may also help to maintain the LTFE. Beyond the data compilation there is the possibility for every data owner to make a data publication, which offers an additional value for the data owner after his first right of use. A first step towards a joint database is a compilation of all existing LTFE in Germany with meta information to each trial. This information is shown in an interactive web map, what is completely new in that context. Besides the exact position of the LTFE the following metadata are shown: name of the LTFE, website (if available), institution, land use category, participation in existing networks, research theme, start (and maybe end) of the trial, and research parameters. Details on the meta information will be presented in the speech. Literature Wollschläger, U; Helming

More light on the 2ν5 Raman overtone of SF6: Can a weak anisotropic spectrum be due to a strong transition anisotropy?

Science.gov (United States)

Kremer, D.; Rachet, F.; Chrysos, M.

2014-01-01

Long known as a fully polarized band with a near vanishing depolarization ratio [ηs = 0.05, W. Holzer and R. Ouillon, Chem. Phys. Lett. 24, 589 (1974)], the 2ν5 Raman overtone of SF6 has so far been considered as of having a prohibitively weak anisotropic spectrum [D. P. Shelton and L. Ulivi, J. Chem. Phys. 89, 149 (1988)]. Here, we report the first anisotropic spectrum of this overtone, at room temperature and for 13 gas densities ranging between 2 and 27 amagat. This spectrum is 10 times broader and 50 times weaker than the isotropic counterpart of the overtone [D. Kremer, F. Rachet, and M. Chrysos, J. Chem. Phys. 138, 174308 (2013)] and its profile much more sensitive to pressure effects than the profile of the isotropic spectrum. From our measurements an accurate value for the anisotropy matrix-element |⟨000020|Δα|000000⟩| was derived and this value was found to be comparable to that of the mean-polarizability | |. Among other conclusions our study offers compelling evidence that, in Raman spectroscopy, highly polarized bands or tiny depolarization ratios are not necessarily incompatible with large polarizability anisotropy transition matrix-elements. Our findings and the way to analyze them suggest that new strategies should be developed on the basis of the complementarity inherent in independent incoherent Raman experiments that run with two different incident-beam polarizations, and on concerted efforts to ab initio calculate accurate data for first and second polarizability derivatives. Values for these derivatives are still rarities in the literature of SF6.

Electrophoresis of fd-virus particles: experiments and an analysis of the effect of finite rod lengths.

Science.gov (United States)

Buitenhuis, Johan

2012-09-18

The electrophoretic mobility of rodlike fd viruses is measured and compared to theory, with the theoretical calculations performed according to Stigter (Stigter, D. Charged Colloidal Cylinder with a Gouy Double-Layer. J. Colloid Interface Sci. 1975, 53, 296-306. Stigter, D. Electrophoresis of Highly Charged Colloidal Cylinders in Univalent Salt- Solutions. 1. Mobility in Transverse Field. J. Phys. Chem. 1978, 82, 1417-1423. Stigter, D. Electrophoresis of Highly Charged Colloidal Cylinders in Univalent Salt Solutions. 2. Random Orientation in External Field and Application to Polyelectrolytes. J. Phys. Chem. 1978, 82, 1424-1429. Stigter, D. Theory of Conductance of Colloidal Electrolytes in Univalent Salt Solutions. J. Phys. Chem. 1979, 83, 1663-1670), who describes the electrophoretic mobility of infinite cylinders including relaxation effects. Using the dissociation constants of the ionizable groups on the surfaces of the fd viruses, we can calculate the mobility without any adjustable parameter (apart from the possible Stern layer thickness). In addition, the approximation in the theoretical description of Stigter (and others) of using a model of infinitely long cylinders, which consequently is independent of the aspect ratio, is examined by performing more elaborate numerical calculations for finite cylinders. It is shown that, although the electrophoretic mobility of cylindrical particles in the limit of low ionic strength depends on the aspect ratio much more than "end effects", at moderate and high ionic strengths the finite and infinite cylinder models differ only to a degree that can be attributed to end effects. Furthermore, the range of validity of the Stokes regime is systematically calculated.

A virtual test of screening technology based on the AGEIA PhysX

Energy Technology Data Exchange (ETDEWEB)

Ai-min Li; Rui-ling Lv; Chu-sheng Liu [China University of Mining and Technology, Xuzhou (China). School of Mechanical and Electrical Engineering

2008-06-15

The authors have created a virtual test of vibration particle-screening using Autodesk's 3ds Max software, the MAXScript scripting language and the AGEIA PhysX physics processing unit (PPU). The affect of various parameters on screening efficiency were modeled. The parameters included vibration amplitude, frequency and direction. The length and inclination of the vibrating surface were also varied. The virtual experiment is in basic agreement with results predicted from screening theory. This shows that the virtual screener can be used for preliminary investigations and the results used to evaluate screen design. In addition it can help with theoretical research. 11 refs., 7 figs., 7 tabs.

Comment on “Effects of damping solitary wave in a viscosity bounded plasma” [Phys. Plasmas 21, 022118 (2014)

Energy Technology Data Exchange (ETDEWEB)

Ghosh, Uday Narayan, E-mail: unghosh1@rediffmail.com; Chatterjee, Prasanta; Roychoudhury, Rajkumar [Department of Mathematics, Siksha Bhavana, Visva Bharati, Santiniketan 731235 (India)

2015-07-15

Recently Gun Li et al. discussed “Effects of damping solitary wave in a viscosity bounded plasma” [Phys. Plasmas 21, 022118 (2014)]. The paper contains some serious errors which have been pointed out in this Comment.

A micro-grid operation analysis for cost-effective battery energy storage and RES plants integration

International Nuclear Information System (INIS)

Barelli, L.; Bidini, G.; Bonucci, F.

2016-01-01

Penetration of renewable energy is strongly slowed by its characteristic intermittency and fluctuating trend and by the inadequacy of electricity networks. These issues can be addressed through the development of new or improved storage technologies with higher performance, availability, durability, safety and lower costs. In the present work, micro-grids characterized by the presence of different subsections including renewable plants coupled with batteries storage solution are investigated through the development of a suitable code. Several design conditions and features, related to RES plant, storage system and users, were considered in order to realize a sensitivity analysis aimed to examine, on a yearly base and with one minute time step, interactions among the different micro-grid subsections and to identify the best solutions from both economic and energy point of views. - Highlights: • Storage systems coupling to RES plants is investigated for micro-grids. • Interactions between RES plants, storage batteries and users are analyzed. • Self-consumption increases with storage installation. • Investment pay-back analysis is performed varying plant configurations. • Pay-back reduction up to 30–40% for new RES/Storage integrated installations.

78 FR 54669 - Draft Environmental Impact Statement for the Proposed RES Americas Moapa Solar Energy Center...

Science.gov (United States)

2013-09-05

... Environmental Impact Statement for the Proposed RES Americas Moapa Solar Energy Center, Clark County, Nevada... environmental impact statement (DEIS) for the proposed RES Americas Moapa Solar Energy Center on the Moapa River... Progress and on the following Web site: www.MoapaSolarEnergyCenterEIS.com . In order to be fully considered...

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

Fluid-crystal coexistence for proteins and inorganic nanocolloids : Dependence on ionic strength

NARCIS (Netherlands)

Prinsen, P.; Odijk, T.

2006-01-01

We investigate theoretically the fluid-crystal coexistence of solutions of globular charged nanoparticles such as proteins and inorganic colloids. The thermodynamic properties of the fluid phase are computed via the optimized Baxter model P. Prinsen and T. Odijk [J. Chem. Phys. 121, 6525 (2004)].

Synthesis of γ-Al2O3 nanowires through a boehmite precursor route

Indian Academy of Sciences (India)

has applications in absorbent, catalyst carrier and reinforce- ment of ceramic .... nia into the transparent solution, Al(OH)3 with colloidal form generates .... 99 1823. Zhou J, Deng S Z, Chen J, She J C and Xu N S 2002 Chem. Phys. Lett. 365 505.

Electrochemical behaviour of superhydrophobic coating fabricated ...

Indian Academy of Sciences (India)

ties make it useful in household and industrial fields such as marine, automotive and ... are its simplicity, more cost effectiveness and less complex condition to .... Li M, Zhai J, Liu H, Song Y, Jiang L and Zhu D 2003 J. Phys. Chem. B 107 9954.

The Search for New High-Energy-Density Materials

Science.gov (United States)

2014-01-01

Evolution of the superhalogen properties in PtCln clusters“, J. Chem. Phys. (in press). Behera, S. and Jena, P.: “Stability and Spectroscopic Properties...Society, Cocoa Beach, FL, February 21-25, 2010 US-Egypt Advanced Studies Institute (ASI) on “Nanomaterials and Nanocatalysis for Energy

Development of Ultrafast Indirect Flash Heating Methods for RDX

Science.gov (United States)

2014-02-01

8 1 1. Introduction The mission of the Multiscale Response of Energetic Materials program is to establish...vinyl nitrate ) Films. J. Phys. Chem. A 2004, 108 (43), 9342–9347. 11 12. Gottfried, J. L.; de Lucia, F. C., Jr.; Piraino, S. M. Ultrafast Laser

195 Evaluation de la charge polluante des rivières des eaux usées ...

African Journals Online (AJOL)

kapepula

ressources financières des pouvoirs publics au niveau local et l'absence de réelles politiques environnementales sont parmi les ... sont collectés vers les quatre rivières. Généralement les aides de la gestion des déchets adéquates protègent la santé humaine et l'environnement et conserve les ressources naturelles [3].

Effect of desferrioxamine on reperfusion damage of rat heart ...

African Journals Online (AJOL)

1990-09-01

Sep 1, 1990 ... ... deferrioxamine on rat heart mitochondrial oxidative phosphorylation after normothermic ischemic cardiac arrest and of reperfusion. Res Commun Chem Pathol Pharmacol 1988;. 62: 419-434. IL Sordahl LA, Johnson C, Blailock ZR. Schwartz A. The mitochondrion. Mechods Phannacol1971; 1: 247-286.

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.

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

International Nuclear Information System (INIS)

Madura, I.

2008-01-01

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

Effective RES blood flow changes in children with homozygous β-thalassemia in relation to blood transfusion

International Nuclear Information System (INIS)

Karpathios, T.; Dimitriou, P.; Giamouris, J.; Nicolaidou, P.; Antipas, S.E.; Matsaniotis, N.

1983-01-01

Denatured radioiodinated human serum albumin (DHA) clearance studies at a dose of 1 mg/kg body wt., were carried out in 16 thalassemic children, prior to and 7-10 days following blood transfusion, to investigate changes of the effective RES blood flow which might accompany the posttransfusion spleen size diminution. A statistically significant increase (P<0.001) of the DHA plasma clearance rate was observed 7-10 days following blood transfusion denoting an increase of the blood flow to the effective RES while at the same time the spleen diminished in size. It is suggested that changes in the effective RES blood flow in these patients are directly related to changes in the intrasplenic circulatory capacity. (orig.)

Mixed Waste Treatment Using the ChemChar Thermolytic Detoxification Technique

International Nuclear Information System (INIS)

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

HiRes camera and LIDAR ranging system for the Clementine mission

Energy Technology Data Exchange (ETDEWEB)

Ledebuhr, A.G.; Kordas, J.F.; Lewis, I.T. [and others

1995-04-01

Lawrence Livermore National Laboratory developed a space-qualified High Resolution (HiRes) imaging LIDAR (Light Detection And Ranging) system for use on the DoD Clementine mission. The Clementine mission provided more than 1.7 million images of the moon, earth, and stars, including the first ever complete systematic surface mapping of the moon from the ultra-violet to near-infrared spectral regions. This article describes the Clementine HiRes/LIDAR system, discusses design goals and preliminary estimates of on-orbit performance, and summarizes lessons learned in building and using the sensor. The LIDAR receiver system consists of a High Resolution (HiRes) imaging channel which incorporates an intensified multi-spectral visible camera combined with a Laser ranging channel which uses an avalanche photo-diode for laser pulse detection and timing. The receiver was bore sighted to a light-weight McDonnell-Douglas diode-pumped ND:YAG laser transmitter that emmitted 1.06 {micro}m wavelength pulses of 200 mJ/pulse and 10 ns pulse-width, The LIDAR receiver uses a common F/9.5 Cassegrain telescope assembly. The optical path of the telescope is split using a color-separating beamsplitter. The imaging channel incorporates a filter wheel assembly which spectrally selects the light which is imaged onto a custom 12 mm gated image intensifier fiber-optically-coupled into a 384 x 276 pixel frame transfer CCD FPA. The image intensifier was spectrally sensitive over the 0.4 to 0.8 {micro}m wavelength region. The six-position filter wheel contained 4 narrow spectral filters, one broadband and one blocking filter. At periselene (400 km) the HiRes/LIDAR imaged a 2.8 km swath width at 20-meter resolution. The LIDAR function detected differential signal return with a 40-meter range accuracy, with a maximum range capability of 640 km, limited by the bit counter in the range return counting clock.

A re-evaluation of the initial yield of the hydrated electron in the picosecond time range

International Nuclear Information System (INIS)

Muroya, Yusa; Lin Mingzhang; Wu, Guozhong; Iijima, Hokuto; Yoshii, Koji; Ueda, Toru; Kudo, Hisaaki; Katsumura, Yosuke

2005-01-01

The yield of the hydrated electron in the picosecond time range has been re-evaluated with an ultrafast pulse radiolysis system using a laser photocathode RF-gun in combination with a conventional one, and a value of 4.1±0.2 per 100 eV of absorbed energy at 20 ps was derived. This is consistent with recent experimental results using a time correlation method [Bartels et al., J. Phys. Chem. A 104, 1686-1691 (2000)] and with Monte-Carlo calculations [Muroya et al., Can. J. Chem. 80 1367-1374 (2002)

Innovation pour la santé des mères et des enfants d'Afrique | CRDI ...

International Development Research Centre (IDRC) Digital Library (Canada)

L'initiative Innovation pour la santé des mères et des enfants d'Afrique (ISMEA) cherche à améliorer la santé des mères, des nouveau-nés et des enfants en ... Cette initiative de 36 millions de dollars sur sept ans – financée conjointement par les Instituts de recherche en santé du Canada, Affaires mondiales Canada et le ...

Routine calculation of ab initio melting curves: application to aluminum

OpenAIRE

Robert, Grégory; Legrand, Philippe; Arnault, Philippe; Desbiens, Nicolas; Clérouin, Jean

2014-01-01

We present a simple, fast, and reliable method to compute the melting curves of materials with ab initio molecular dynamics. It is based on the two-phase thermodynamic model of [Lin et al., J. Chem. Phys. 119, 11792 (2003)] and its improved version given by [Desjarlais, Phys. Rev. E, 88, 062145 (2013)]. In this model, the velocity autocorrelation function is utilized to calculate the contribution of the nuclei motion to the entropy of the solid and liquid phases. It is then possible to find t...

The future has come: the 100% RES driven power system is reality

International Nuclear Information System (INIS)

Orths, Antje; Borre Eriksen, Peter

2016-01-01

The Danish political energy and climate targets fixed in the RES (Renewable Energy Sources) directive require Denmark to reach a 30 % RES share of its total energy consumption in 2020. Besides, Danish national targets aim at wind power production to correspond to 50 % of domestic gross electricity consumption (status in 2015: 42 %). For 2050, the political target is to be free of fossil fuels in the whole energy sector - i.e. including transportation. The major part of variable RES in Denmark is wind energy, the remaining power consumption mainly based on biomass, gas and coal fired central power stations and local CHP plants. Some key figures: at the end of 2015, 5,076 MW wind power capacity and 783 MW of solar power capacity were installed in Denmark, with Danish peak load at ∼6.400 MW and the total electricity consumption at 33.6 TWh. Wind power is split into 3,805 MW onshore and 1.272 MW offshore installations. In 2015, wind power produced 14.1 TWh electricity (9.3 TWh onshore, 4.8 TWh offshore), which made a ∼42 % share of the Danish electricity consumption, while solar power produced 0.6 TWh. The high RES level is already today challenging the system e.g. concerning the need for flexibility on the one hand, or by pushing power plants delivering important system services out of the market on the other hand. To fulfill the political ambitions, new arrangements concerning the technical and market design incentivizing flexibility or ancillary services, such as frequency control and voltage control, are needed and currently under development. This article gives examples and illustrates the urgency by showing a real dispatch in a windy week. (authors)

ResStock - Targeting Energy and Cost Savings for U.S. Homes

Energy Technology Data Exchange (ETDEWEB)

Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

2017-09-29

The ResStock analysis tool is helping states, municipalities, utilities, and manufacturers identify which home upgrades save the most energy and money. Across the country there's a vast diversity in the age, size, construction practices, installed equipment, appliances, and resident behavior of the housing stock, not to mention the range of climates. These variations have hindered the accuracy of predicting savings for existing homes. Researchers at the National Renewable Energy Laboratory (NREL) developed ResStock. It's a versatile tool that takes a new approach to large-scale residential energy analysis by combining: large public and private data sources, statistical sampling, detailed subhourly building simulations, high-performance computing. This combination achieves unprecedented granularity and most importantly - accuracy - in modeling the diversity of the single-family housing stock.

Efeito dos resíduos de café seco e fermentado por Monascus ruber no metabolismo de camundongos Apo E

Directory of Open Access Journals (Sweden)

Larissa Froede Brito

2012-08-01

Full Text Available FUNDAMENTO: A aterosclerose é uma doença inflamatória crônica de origem multifatorial que ocorre em resposta à agressão endotelial. O fungo Monascus ruber apresenta atividade hipocolesterolêmica e polifenóis presentes no resíduo de café apresentam atividade antioxidante, podendo auxiliar na prevenção de doenças cardiovasculares. O resíduo de café possui quantidade significativa de açúcares fermentescíveis, constituindo-se em substrato apropriado para o cultivo de fungos. OBJETIVO: O objetivo deste estudo foi avaliar o efeito dos resíduos de café seco e fermentado por Monascus ruber no metabolismo lipídico de camundongos knockout Apo E. MÉTODOS: O ensaio biológico foi realizado com 30 camundongos knockout para o gene Apo E, divididos em cinco grupos e submetidos a diferentes tratamentos. Foi realizada a prospecção fitoquímica e quantificação de compostos fenólicos dos resíduos fermentado e sem fermentar. O soro dos animais foi analisado utilizando kits enzimáticos e o tecido aórtico incluso em parafina e corado com H/E para realização da análise histopatológica. RESULTADOS: O resíduo de café sem fermentar 2%, em relação ao grupo controle, diminuiu em 42% o nível sérico de triacilgliceróis e em aproximadamente 41% a fração VLDL-c. Os grupos dos animais alimentados com 10% de resíduo não fermentado e 2% de resíduo fermentado diminuíram a área de lesão 10,5% e 15,4%, respectivamente, quando comparados ao controle. O resíduo fermentado apresentou um teor de compostos fenólicos superior ao resíduo não fermentado. CONCLUSÃO: O presente estudo mostra que a fermentação do resíduo de café apresenta potencial efeito benéfico sobre as doenças cardiovasculares, especialmente a aterosclerose.

Au Cern, premières collisions de protons hier

CERN Multimedia

Galeazzi, Juliette

2009-01-01

"Hier, les scientifiques du monde entier ont salué le redémarrage du LHC, grand collisionneur de hadrons, au Cern à Genève. Après quatorze mois d'arrêt, à la suite d'une panne, les expériences ont pris et les premières collisions ont eu lieu" (2 pages)

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.

CALCULATION OF THE PROTON-TRANSFER RATE USING DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS - INCLUSION OF THE PROTON EXCITED-STATES

NARCIS (Netherlands)

MAVRI, J; BERENDSEN, HJC

1995-01-01

The methodology for treatment of proton transfer processes by density matrix evolution (DME) with inclusion of many excited states is presented. The DME method (Berendsen, H. J. C.; Mavri, J. J. Phys. Chem. 1993, 97, 13464) that simulates the dynamics of quantum systems embedded in a classical

On coherent-state representations of quantum mechanics: Wave mechanics in phase space

DEFF Research Database (Denmark)

Møller, Klaus Braagaard; Jørgensen, Thomas Godsk; Torres-Vega, Gabino

1997-01-01

In this article we argue that the state-vector phase-space representation recently proposed by Torres-Vega and co-workers [introduced in J. Chem. Phys. 98, 3103 (1993)] coincides with the totality of coherent-state representations for the Heisenberg-Weyl group. This fact leads to ambiguities when...

Novel Functional Extended Solids at Extreme Conditions

Science.gov (United States)

2013-02-01

15. SUBJECT TERMS 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT 18. NUMBER OF PAGES 19a. NAME OF RESPONSIBLE PERSON a...ray Evidences J. Chem. Phys. 134, 044519 (2011). 19. Magnus J. Lipp, Jae-Hyun Klepeis, Bruce Baer, Hyunchae Cynn, William J. Evans, Valentin Iota

On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f⁰ actinide species

DEFF Research Database (Denmark)

Fromager, Emmanuel; Réal, Florent; Wåhlin, Pernilla

2009-01-01

In a previous paper [Fromager , J. Chem. Phys. 126, 074111 (2007)], some of the authors proposed a recipe for choosing the optimal value of the mu parameter that controls the long-range/short-range separation of the two-electron interaction in hybrid multiconfigurational self-consistent field sho...

TREATMENT OF NONADIABATIC TRANSITIONS BY DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS

NARCIS (Netherlands)

MAVRI, J; BERENDSEN, HJC

1994-01-01

A density matrix evolution (DME) method (H.J.C. Berendsen and J. Mavri, J. Phys. Chem., 97 (1993) 13469) to simulate the dynamics of quantum systems embedded in a classical environment is presented. The DME method allows treatment of nonadiabatic transitions. As numerical examples the collinear

Adsorption of Lithium on Finite Graphitic Clusters

DEFF Research Database (Denmark)

Martinez, Jose Ignacio; Cabria, I.; Lopez, M.J.

2009-01-01

The apparent discrepancies between density functional (DFT) and Moller-Plesset (MP2) calculations for the interaction of lithium with graphene recently pointed out by Ferre-Vilaplana (J. Phys. Chem. C 2008, 112, 3998) are discussed. In his calculations, this author used a finite coronene cluster, C...

1723-IJBCS-Article- Akoua Kouassi Yao Philomène

African Journals Online (AJOL)

hp

(Zanthoxylum americanum). Phytother. Res., 15(5): 441-443. Leitao D-CEV, De Oliveira CMC. 2001. Two amides from Piper tuberculatum fruits. Fitoterapia, 72: 197-199. Maclean DB, Gracey DEF, Saunders JK,. Rodrigo R, Manske RHF. 1969. Some benzophenanthridine alkaloids from. Bocconia arborea. Can. J. Chem., 47 ...

Two new hexacoordinated coordination polymers of cadmium(II ...

Indian Academy of Sciences (India)

cadmium(II) in 2 in a non-ended fashion affording a 3D network structure. In the crystalline state, each ..... Light brown DMF solutions of free bnzd, 1 and 2 show strong absorption at 253, ... 972; (b) Steel P J 2005 Acc. Chem. Res. 38 243; (c).

Second derivative spectrophotometric determination of ...

African Journals Online (AJOL)

Hemn

2013-11-13

Nov 13, 2013 ... olanzapine in pharmaceutical formulation.Int.J.ChemTech. Res.2(1):756-761. Stanisz B, Paszun S, Lesniak M (2009). Validation of UV derivative spectrophotometric method for determination of benazepril hydrochloride in tablets and evaluation of its stability.ActaPoloniaePharmaceutica-Drug Research.