WorldWideScience

Sample records for chemical theory impact

  1. Impact of solar system exploration on theories of chemical evolution and the origin of life

    Science.gov (United States)

    Devincenzi, D. L.

    1983-01-01

    The impact of solar system exploration on theories regarding chemical evolution and the origin of life is examined in detail. Major findings from missions to Mercury, Venus, the moon, Mars, Jupiter, Saturn, and Titan are reviewed and implications for prebiotic chemistry are discussed. Among the major conclusions are: prebiotic chemistry is widespread throughout the solar system and universe; chemical evolution and the origin of life are intimately associated with the origin and evolution of the solar system; the rate, direction, and extent of prebiotic chemistry is highly dependent upon planetary characteristics; and continued exploration will increase understanding of how life originated on earth and allow better estimates of the likelihood of similar processes occurring elsewhere.

  2. Valence-Bond Theory and Chemical Structure.

    Science.gov (United States)

    Klein, Douglas J.; Trinajstic, Nenad

    1990-01-01

    Discussed is the importance of valence bond theory on the quantum-mechanical theory of chemical structure and the nature of the chemical bond. Described briefly are early VB theory, development of VB theory, modern versions, solid-state applications, models, treatment in textbooks, and flaws in criticisms of valence bond theory. (KR)

  3. High resolution NMR theory and chemical applications

    CERN Document Server

    Becker, Edwin D

    1969-01-01

    High Resolution NMR: Theory and Chemical Applications focuses on the applications of nuclear magnetic resonance (NMR), as well as chemical shifts, lattices, and couplings. The book first offers information on the theory of NMR, including nuclear spin and magnetic moment, spin lattice relaxation, line widths, saturation, quantum mechanical description of NMR, and ringing. The text then ponders on instrumentation and techniques and chemical shifts. Discussions focus on the origin of chemical shifts, reference compounds, empirical correlations of chemical shifts, modulation and phase detection,

  4. Chemical theory of dislocation mobility

    Energy Technology Data Exchange (ETDEWEB)

    Gilman, J.J. [Materials Science and Engineering, University of California at Los Angeles, Los Angeles, CA 90095 (United States)]. E-mail: gilman@seas.ucla.edu

    2005-11-15

    Crystal dislocations were invented (circa. 1930) to explain why pure metal crystals are soft compared with homogeneous shear strengths calculated from atomic theory. They do this very well. However, later (circa. 1945) it was found that pure semiconductor crystals (e.g., Ge and Si) have hardnesses at room temperature comparable with calculated homogeneous shear strengths. Furthermore, it was known that pure metal-metalloid crystals (e.g., TiC and WC) are very hard, although they conduct electricity like metals. How can these differences be explained? The differences just outlined cannot be explained by means of a classical mechanical model. However, they can be explained by considering the chemical bonding in differing solid crystals. In particular, hardness depends on the degree of localization of the valence (bonding) electrons. Qualitatively, this is a very old idea. What is new is that it is possible to provide quantitative theories by using the results of quantum chemistry, and relatively simple analysis. Selected sets of crystal types must be treated, of course, just as selected sets of molecules are treated in theoretical chemistry. Otherwise the rationalization becomes unmanageable.

  5. Chemical Thermodynamics and Information Theory with Applications

    CERN Document Server

    Graham, Daniel J

    2011-01-01

    Thermodynamics and information touch theory every facet of chemistry. However, the physical chemistry curriculum digested by students worldwide is still heavily skewed toward heat/work principles established more than a century ago. Rectifying this situation, Chemical Thermodynamics and Information Theory with Applications explores applications drawn from the intersection of thermodynamics and information theory--two mature and far-reaching fields. In an approach that intertwines information science and chemistry, this book covers: The informational aspects of thermodynamic state equations The

  6. A Unified Theory of Chemical Reactions

    CERN Document Server

    Aubry, S

    2014-01-01

    We propose a new and general formalism for elementary chemical reactions where quantum electronic variables are used as reaction coordinates. This formalism is in principle applicable to all kinds of chemical reactions ionic or covalent. Our theory reveals the existence of an intermediate situation between ionic and covalent which may be almost barrierless and isoenegetic and which should be of high interest for understanding biochemistry.

  7. College Impact Theories Past and Present

    Science.gov (United States)

    Ozaki, C. Casey

    2016-01-01

    This chapter critically examines the fit and applicability of foundational college impact theories to the community college context and students. Implications for the literature and campuses are explored.

  8. Molecular orbital calculations using chemical graph theory

    CERN Document Server

    Dias, Jerry Ray

    1993-01-01

    Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in 1962. That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench chemists who have a desire to develop conceptual tools for understanding chemical phenomena. Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra. Herein, it will be shown that one can use graph theory to streamline their HMO computational efforts and to arrive...

  9. Phase evolution theory for polymer blends with extreme chemical dispersity: parameterization of DDFT simulations and application to poly(propylene) impact copolymers

    NARCIS (Netherlands)

    Fraaije, J.G.E.M.; Nath, S.K.; Remerie, K.; Groenewold, J.

    2011-01-01

    DDFT is applied to phase formation in homopolymer/copolymer blends in which the copolymer is extremely disperse with a uniform chemical composition distribution. Such systems develop a core/shell structure with a thick interface. This study is motivated by peculiarities in the phase evolution of ind

  10. The shear viscosity of gauge theory plasma with chemical potentials

    CERN Document Server

    Benincasa, P; Naryshkin, R; Benincasa, Paolo; Buchel, Alex; Naryshkin, Roman

    2007-01-01

    We consider strongly coupled gauge theory plasma with conserved global charges that allow for a dual gravitational description. We study the shear viscosity of the gauge theory plasma in the presence of chemical potentials for these charges. Using gauge theory/string theory correspondence we prove that at large 't Hooft coupling the ratio of the shear viscosity to the entropy density is universal.

  11. The shear viscosity of gauge theory plasma with chemical potentials

    Science.gov (United States)

    Benincasa, Paolo; Buchel, Alex; Naryshkin, Roman

    2007-02-01

    We consider strongly coupled gauge theory plasma with conserved global charges that allow for a dual gravitational description. We study the shear viscosity of the gauge theory plasma in the presence of chemical potentials for these charges. Using gauge theory/string theory correspondence we prove that at large 't Hooft coupling the ratio of the shear viscosity to the entropy density is universal.

  12. Quantum theory of chemical reaction rates

    Energy Technology Data Exchange (ETDEWEB)

    Miller, W.H. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley Lab., CA (United States). Chemical Sciences Div.

    1994-10-01

    If one wishes to describe a chemical reaction at the most detailed level possible, i.e., its state-to-state differential scattering cross section, then it is necessary to solve the Schroedinger equation to obtain the S-matrix as a function of total energy E and total angular momentum J, in terms of which the cross sections can be calculated as given by equation (1) in the paper. All other physically observable attributes of the reaction can be derived from the cross sections. Often, in fact, one is primarily interested in the least detailed quantity which characterizes the reaction, namely its thermal rate constant, which is obtained by integrating Eq. (1) over all scattering angles, summing over all product quantum states, and Boltzmann-averaging over all initial quantum states of reactants. With the proper weighting factors, all of these averages are conveniently contained in the cumulative reaction probability (CRP), which is defined by equation (2) and in terms of which the thermal rate constant is given by equation (3). Thus, having carried out a full state-to-state scattering calculation to obtain the S-matrix, one can obtain the CRP from Eq. (2), and then rate constant from Eq. (3), but this seems like ``overkill``; i.e., if one only wants the rate constant, it would clearly be desirable to have a theory that allows one to calculate it, or the CRP, more directly than via Eq. (2), yet also correctly, i.e., without inherent approximations. Such a theory is the subject of this paper.

  13. Trends in information theory-based chemical structure codification.

    Science.gov (United States)

    Barigye, Stephen J; Marrero-Ponce, Yovani; Pérez-Giménez, Facundo; Bonchev, Danail

    2014-08-01

    This report offers a chronological review of the most relevant applications of information theory in the codification of chemical structure information, through the so-called information indices. Basically, these are derived from the analysis of the statistical patterns of molecular structure representations, which include primitive global chemical formulae, chemical graphs, or matrix representations. Finally, new approaches that attempt to go "back to the roots" of information theory, in order to integrate other information-theoretic measures in chemical structure coding are discussed.

  14. A theory of chemicals regulation and testing

    NARCIS (Netherlands)

    Gabbert, S.G.M.; Weikard, H.P.

    2010-01-01

    Risk management of chemicals requires information about their adverse effects such as toxicity and persistence, for example. Testing of chemicals allows for improving the information base for regulatory decision-making on chemicals' production and use. Testing a large number of chemicals with limite

  15. CALCULATION AND APPLICATION OF ENVIRONMENTAL IMPACT INDEX OF CHEMICAL COMPOUND BASED ON FUZZY OPTIMAL SELECTION THEORY%基于多目标模糊优选理论的化合物环境影响指数确定及应用

    Institute of Scientific and Technical Information of China (English)

    孙力; 贺高红; 樊希山; 姚平经

    2004-01-01

    Environment impact (EI) is a multi- decision-making, multi-objective and multi-criteria system with uncertainties and ambiguities, and environment impact index (EII) of a chemical compound is difficult to calculate appropriately with traditional methods. In this paper, fuzzy optimal selection theory based on the concept of relative importance degree is adopted to determine relativity of the degree of environment impact of chemical compounds as EII, and environment impact assessment (EIA) of a chemical process is done with values of compounds EII to select alternatives that cause less pollution to the environment. It is useful in further process optimization. The paper presents a practical application to the treatment of process condensate in a synthesis ammonia plant to illustrate the procedure, and the calculation result demonstrates the feasibility, practicability, and effectiveness of the suggested method.

  16. The shear viscosity of gauge theory plasma with chemical potentials

    Energy Technology Data Exchange (ETDEWEB)

    Benincasa, Paolo [Department of Applied Mathematics, University of Western Ontario, London, Ontario N6A 5B7 (Canada); Buchel, Alex [Department of Applied Mathematics, University of Western Ontario, London, Ontario N6A 5B7 (Canada) and Perimeter Institute for Theoretical Physics, Waterloo, Ontario N2J 2W9 (Canada)]. E-mail: abuchel@perimeterinstitute.ca; Naryshkin, Roman [Department of Applied Mathematics, University of Western Ontario, London, Ontario N6A 5B7 (Canada); Physics Department, Taras Shevchenko Kiev National University, Prosp. Glushkova 6, Kiev 03022 (Ukraine)

    2007-02-08

    We consider strongly coupled gauge theory plasma with conserved global charges that allow for a dual gravitational description. We study the shear viscosity of the gauge theory plasma in the presence of chemical potentials for these charges. Using gauge theory/string theory correspondence we prove that at large 't Hooft coupling the ratio of the shear viscosity to the entropy density is universal.

  17. Using game theory to improve safety within chemical industrial parks

    CERN Document Server

    Reniers, Genserik

    2013-01-01

    Though the game-theoretic approach has been vastly studied and utilized in relation to economics of industrial organizations, it has hardly been used to tackle safety management in multi-plant chemical industrial settings. Using Game Theory for Improving Safety within Chemical Industrial Parks presents an in-depth discussion of game-theoretic modelling which may be applied to improve cross-company prevention and -safety management in a chemical industrial park.   By systematically analyzing game-theoretic models and approaches in relation to managing safety in chemical industrial parks, Using Game Theory for Improving Safety within Chemical Industrial Parks explores the ways game theory can predict the outcome of complex strategic investment decision making processes involving several adjacent chemical plants. A number of game-theoretic decision models are discussed to provide strategic tools for decision-making situations.   Offering clear and straightforward explanations of methodologies, Using Game Theor...

  18. The correlation theory of the chemical bond

    CERN Document Server

    Szalay, Szilárd; Szilvási, Tibor; Veis, Libor; Legeza, Örs

    2016-01-01

    The notion of chemical bond is a very useful concept in chemistry. It originated at the beginning of chemistry, it is expressive for the classically thinking mind, and the errors arising from the approximative nature of the concept can often be ignored. In the first half of the twentieth century, however, we learned that the proper description of the microworld is given by quantum mechanics. Quantum mechanics gives more accurate results for chemical systems than any preceding model, however, it is very inexpressive for the classically thinking mind. The quantum mechanical description of the chemical bond is given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localized orbitals. However, in the latter case, multiorbital correlations were treated only in terms of two-orbital correlations, although the structure of multiorbital correlations is far richer; and, in the case of bonds established by more than two electrons, multiorbital correlations represent...

  19. Theory and Experiments on Chemical Instabilities

    Science.gov (United States)

    2007-11-02

    Dynamical Systems", 12/98. Dr. Alexander Gilman , title of thesis: "Searching for Chemical Reaction Mechanisms with Genetic Algorithms, 01/99...Fulmer, Joy Baker, LuAnn McKinney, Stuart B. Goodman , Subramanian Gunasekaren, David C. Delaney, John Ross and Robert D.Poser. 361 . "Kinetic and

  20. Theory and Experiments on Chemical Instabilities.

    Science.gov (United States)

    1983-12-31

    following institutions and conferences: 1981 Jan. 8 X Reunion de Fisica Estadistica , Cocoyoc, Mexico, Resonances and Control Features Feb. 13 Michigan State...Aeronautics and Astronautics, Invited Remarks, Palo Alto, CA 1982 Feb. 25,26 Industrial Affiliates Program ": .’ Hydrodynamic and Chemical Instabilities

  1. Testing Turing’s theory of morphogenesis in chemical cells

    Science.gov (United States)

    Tompkins, Nathan; Li, Ning; Girabawe, Camille; Heymann, Michael; Ermentrout, G. Bard; Epstein, Irving R.; Fraden, Seth

    2014-01-01

    Alan Turing, in “The Chemical Basis of Morphogenesis” [Turing AM (1952) Philos Trans R Soc Lond 237(641):37–72], described how, in circular arrays of identical biological cells, diffusion can interact with chemical reactions to generate up to six periodic spatiotemporal chemical structures. Turing proposed that one of these structures, a stationary pattern with a chemically determined wavelength, is responsible for differentiation. We quantitatively test Turing’s ideas in a cellular chemical system consisting of an emulsion of aqueous droplets containing the Belousov–Zhabotinsky oscillatory chemical reactants, dispersed in oil, and demonstrate that reaction-diffusion processes lead to chemical differentiation, which drives physical morphogenesis in chemical cells. We observe five of the six structures predicted by Turing. In 2D hexagonal arrays, a seventh structure emerges, incompatible with Turing’s original model, which we explain by modifying the theory to include heterogeneity. PMID:24616508

  2. Closing in on chemical bonds by opening up relativity theory.

    Science.gov (United States)

    Whitney, Cynthia K

    2008-03-01

    This paper develops a connection between the phenomenology of chemical bonding and the theory of relativity. Empirical correlations between electron numbers in atoms and chemical bond stabilities in molecules are first reviewed and extended. Quantitative chemical bond strengths are then related to ionization potentials in elements. Striking patterns in ionization potentials are revealed when the data are viewed in an element-independent way, where element-specific details are removed via an appropriate scaling law. The scale factor involved is not explained by quantum mechanics; it is revealed only when one goes back further, to the development of Einstein's special relativity theory.

  3. Predicting chemical impacts on vertebrate endocrine systems.

    Science.gov (United States)

    Nichols, John W; Breen, Miyuki; Denver, Robert J; Distefano, Joseph J; Edwards, Jeremy S; Hoke, Robert A; Volz, David C; Zhang, Xiaowei

    2011-01-01

    Animals have evolved diverse protective mechanisms for responding to toxic chemicals of both natural and anthropogenic origin. From a governmental regulatory perspective, these protective responses complicate efforts to establish acceptable levels of chemical exposure. To explore this issue, we considered vertebrate endocrine systems as potential targets for environmental contaminants. Using the hypothalamic-pituitary-thyroid (HPT), hypothalamic-pituitary-gonad (HPG), and hypothalamic-pituitary-adrenal (HPA) axes as case examples, we identified features of these systems that allow them to accommodate and recover from chemical insults. In doing so, a distinction was made between effects on adults and those on developing organisms. This distinction was required because endocrine system disruption in early life stages may alter development of organs and organ systems, resulting in permanent changes in phenotypic expression later in life. Risk assessments of chemicals that impact highly regulated systems must consider the dynamics of these systems in relation to complex environmental exposures. A largely unanswered question is whether successful accommodation to a toxic insult exerts a fitness cost on individual animals, resulting in adverse consequences for populations. Mechanistically based mathematical models of endocrine systems provide a means for better understanding accommodation and recovery. In the short term, these models can be used to design experiments and interpret study findings. Over the long term, a set of validated models could be used to extrapolate limited in vitro and in vivo testing data to a broader range of untested chemicals, species, and exposure scenarios. With appropriate modification, Tier 2 assays developed in support of the U.S. Environmental Protection Agency's Endocrine Disruptor Screening Program could be used to assess the potential for accommodation and recovery and inform the development of mechanistically based models.

  4. Impact of Functionally Graded Cylinders: Theory

    Science.gov (United States)

    Aboudi, Jacob; Pindera, Marek-Jerzy; Arnold, S. M. (Technical Monitor)

    2001-01-01

    This final report summarizes the work funded under the Grant NAG3-2411 during the 04/05/2000-04/04/2001 period. The objective of this one-year project was to generalize the theoretical framework of the two-dimensional higher-order theory for the analysis of cylindrical functionally graded materials/structural components employed in advanced aircraft engines developed under past NASA Glenn funding. The completed generalization significantly broadens the theory's range of applicability through the incorporation of dynamic impact loading capability into its framework. Thus, it makes possible the assessment of the effect of damage due to fuel impurities, or the presence of submicron-level debris, on the life of functionally graded structural components. Applications involving advanced turbine blades and structural components for the reusable-launch vehicle (RLV) currently under development will benefit from the completed work. The theory's predictive capability is demonstrated through a numerical simulation of a one-dimensional wave propagation set up by an impulse load in a layered half-plane. Full benefit of the completed generalization of the higher-order theory described in this report will be realized upon the development of a related computer code.

  5. Three-dimensional DEM theory and its application to impact mechanics

    Institute of Scientific and Technical Information of China (English)

    唐志平

    2001-01-01

    In this paper, three-dimensional (3D) DEM theory has been explored and applied to impact simulation. The calculated results fit the experimental observation quite well, showing that this method can be applied to the simulation of the impact responses and the analysis of the mechanisms for materials and structures with defects, heterogeneity, multi-phase, even with phase and chemical changes.

  6. Quantum Theory of Fast Chemical Reactions

    Energy Technology Data Exchange (ETDEWEB)

    Light, John C

    2007-07-30

    The aims of the research under this grant were to develop a theoretical understanding and predictive abiility for a variety of processes occurring in the gas phase. These included bimolecular chemical exchange reactions, photodissociation, predissociation resonances, unimolecular reactions and recombination reactions. In general we assumed a knowledge, from quantum chemistry, of the interactions of the atoms and molecular fragments involved. Our focus was primarily on the accurate (quantum) dynamics of small molecular systems. This has been important for many reactions related to combustion and atmospheric chemistry involving light atom transfer reactions and, for example, resonances in dissociation and recombination reactions. The rates of such reactions, as functions of temperature, internal states, and radiation (light), are fundamental for generating models of overall combustion processes. A number of new approaches to these problems were developed inclluding the use of discrete variable representations (DVR's) for evaluating rate constants with the flux-flux correlation approach, finite range approaches to exact quantum scattering calculations, energy selected basis representations, transition state wave packet approaches and improved semiclassical approaches. These (and others) were applied to a number of reactive systems and molecular systems of interest including (many years ago) the isotopic H + H2 exchange reactions, the H2 + OH (and H + H2O) systems, Ozone resonances, van der Waals molecule reactions, etc. A total of 7 graduate students, and 5 post-doctoral Research Associates were supported, at least in part, under this grant and seven papers were published with a total of 10 external collaborators. The majority of the 36 publications under this grant were supported entirely by DOE.

  7. The genesis of the quantum theory of the chemical bond

    CERN Document Server

    Esposito, S

    2013-01-01

    An historical overview is given of the relevant steps that allowed the genesis of the quantum theory of the chemical bond, starting from the appearance of the new quantum mechanics and following later developments till approximately 1931. General ideas and some important details are discussed concerning molecular spectroscopy, as well as quantum computations for simple molecular systems performed within perturbative and variational approaches, for which the Born-Oppenheimer method provided a quantitative theory accounting for rotational, vibrational and electronic states. The novel concepts introduced by the Heitler-London theory, complemented by those underlying the method of the molecular orbitals, are critically analyzed along with some of their relevant applications. Further improvements in the understanding of the nature of the chemical bond are also considered, including the ideas of one-electron and three-electron bonds introduced by Pauling, as well as the generalizations of the Heitler-London theory ...

  8. Dynamical mean-field theory from a quantum chemical perspective.

    Science.gov (United States)

    Zgid, Dominika; Chan, Garnet Kin-Lic

    2011-03-07

    We investigate the dynamical mean-field theory (DMFT) from a quantum chemical perspective. Dynamical mean-field theory offers a formalism to extend quantum chemical methods for finite systems to infinite periodic problems within a local correlation approximation. In addition, quantum chemical techniques can be used to construct new ab initio Hamiltonians and impurity solvers for DMFT. Here, we explore some ways in which these things may be achieved. First, we present an informal overview of dynamical mean-field theory to connect to quantum chemical language. Next, we describe an implementation of dynamical mean-field theory where we start from an ab initio Hartree-Fock Hamiltonian that avoids double counting issues present in many applications of DMFT. We then explore the use of the configuration interaction hierarchy in DMFT as an approximate solver for the impurity problem. We also investigate some numerical issues of convergence within DMFT. Our studies are carried out in the context of the cubic hydrogen model, a simple but challenging test for correlation methods. Finally, we finish with some conclusions for future directions.

  9. Monoamine theories of depression: historical impact on biomedical research.

    Science.gov (United States)

    Mulinari, Shai

    2012-01-01

    Monoamine theories associate depression with reduced brain monoamine levels. These theories achieved broad popularity in the mid-1960s. The present article reviews the historical development of monoamine theories and their subsequent impact on biomedical research. Alleged divisions between West European and US researchers over competing versions of the theories are investigated using bibliometrics. Subsequently, the application of monoamine theories in the NIMH Collaborative Program on the Psychobiology of Depression is covered. The article argues that the impact of monoamine theories is best explained by the ability of researchers, governmental agencies, and pharmaceutical companies to invoke theories that advance various projects and agendas.

  10. Majorana, Pauling and the quantum theory of the chemical bond

    CERN Document Server

    Esposito, S

    2013-01-01

    We discuss in detail very little known results obtained by Majorana as early as 1931, regarding the quantum theory of the chemical bond in homopolar molecules, based on the key concept of exchange interaction. After a brief historical overview of the quantum homopolar valence theory, we address the intriguing issues of the formation of the helium molecular ion, He2+, and of the accurate description of the hydrogen molecule, H2. For the first case, the group theory-inspired approach used by Majorana is contrasted with that more known followed by Pauling (and published few months after that of Majorana), while for the second case we focus on his proposal concerning the possible existence of ionic structures in homopolar compounds, just as in the hydrogen molecule. The novelty and relevance of Majorana's results in the modern research on molecular and chemical physics is emphasized as well.

  11. Automated Physico-Chemical Cell Model Development through Information Theory

    Energy Technology Data Exchange (ETDEWEB)

    Peter J. Ortoleva

    2005-11-29

    The objective of this project was to develop predictive models of the chemical responses of microbial cells to variations in their surroundings. The application of these models is optimization of environmental remediation and energy-producing biotechnical processes.The principles on which our project is based are as follows: chemical thermodynamics and kinetics; automation of calibration through information theory; integration of multiplex data (e.g. cDNA microarrays, NMR, proteomics), cell modeling, and bifurcation theory to overcome cellular complexity; and the use of multiplex data and information theory to calibrate and run an incomplete model. In this report we review four papers summarizing key findings and a web-enabled, multiple module workflow we have implemented that consists of a set of interoperable systems biology computational modules.

  12. Mesoscopic Kinetic Basis of Macroscopic Chemical Thermodynamics: A Mathematical Theory

    CERN Document Server

    Ge, Hao

    2016-01-01

    From a mathematical model that describes a complex chemical kinetic system of $N$ species and $M$ elementrary reactions in a rapidly stirred vessel of size $V$ as a Markov process, we show that a macroscopic chemical thermodynamics emerges as $V\\rightarrow\\infty$. The theory is applicable to linear and nonlinear reactions, closed systems reaching chemical equilibrium, or open, driven systems approaching to nonequilibrium steady states. A generalized mesoscopic free energy gives rise to a macroscopic chemical energy function $\\varphi^{ss}(\\vx)$ where $\\vx=(x_1,\\cdots,x_N)$ are the concentrations of the $N$ chemical species. The macroscopic chemical dynamics $\\vx(t)$ satisfies two emergent laws: (1) $(\\rd/\\rd t)\\varphi^{ss}[\\vx(t)]\\le 0$, and (2)$(\\rd/\\rd t)\\varphi^{ss}[\\vx(t)]=\\text{cmf}(\\vx)-\\sigma(\\vx)$ where entropy production rate $\\sigma\\ge 0$ represents the sink for the chemical energy, and chemical motive force $\\text{cmf}\\ge 0$ is non-zero if the system is driven under a sustained nonequilibrium chemos...

  13. Impact of Deconstruction on Translation Theory

    Institute of Scientific and Technical Information of China (English)

    庄浩

    2009-01-01

    Deconstruction theory is a translation theory which is worthy our great attention. This paper expounds the effects of deconstruction theory on translation theory and practice, points out the limitations of the theory, and puts forward the necessity to construct a new translation standard after deconstruction. The ideas and methods it illustrated bring us many new inspirations, which have important reference value and significance to reconstruct Chinese translation theory.

  14. Mesoscopic kinetic basis of macroscopic chemical thermodynamics: A mathematical theory

    Science.gov (United States)

    Ge, Hao; Qian, Hong

    2016-11-01

    Gibbs' macroscopic chemical thermodynamics is one of the most important theories in chemistry. Generalizing it to mesoscaled nonequilibrium systems is essential to biophysics. The nonequilibrium stochastic thermodynamics of chemical reaction kinetics suggested a free energy balance equation d F(meso)/d t =Ein-ep in which the free energy input rate Ein and dissipation rate ep are both non-negative, and Ein≤ep . We prove that in the macroscopic limit by merely allowing the molecular numbers to be infinite, the generalized mesoscopic free energy F(meso) converges to φss, the large deviation rate function for the stationary distributions. This generalized macroscopic free energy φss now satisfies a balance equation d φss(x ) /d t =cmf(x ) -σ (x ) , in which x represents chemical concentration. The chemical motive force cmf(x ) and entropy production rate σ (x ) are both non-negative, and cmf(x )≤σ (x ) . The balance equation is valid generally in isothermal driven systems and is different from mechanical energy conservation and the first law; it is actually an unknown form of the second law. Consequences of the emergent thermodynamic quantities and equalities are further discussed. The emergent "law" is independent of underlying kinetic details. Our theory provides an example showing how a macroscopic law emerges from a level below.

  15. Fourth-Order Vibrational Transition State Theory and Chemical Kinetics

    Science.gov (United States)

    Stanton, John F.; Matthews, Devin A.; Gong, Justin Z.

    2015-06-01

    Second-order vibrational perturbation theory (VPT2) is an enormously successful and well-established theory for treating anharmonic effects on the vibrational levels of semi-rigid molecules. Partially as a consequence of the fact that the theory is exact for the Morse potential (which provides an appropriate qualitative model for stretching anharmonicity), VPT2 calculations for such systems with appropriate ab initio potential functions tend to give fundamental and overtone levels that fall within a handful of wavenumbers of experimentally measured positions. As a consequence, the next non-vanishing level of perturbation theory -- VPT4 -- offers only slight improvements over VPT2 and is not practical for most calculations since it requires information about force constants up through sextic. However, VPT4 (as well as VPT2) can be used for other applications such as the next vibrational correction to rotational constants (the ``gammas'') and other spectroscopic parameters. In addition, the marriage of VPT with the semi-classical transition state theory of Miller (SCTST) has recently proven to be a powerful and accurate treatment for chemical kinetics. In this talk, VPT4-based SCTST tunneling probabilities and cumulative reaction probabilities are give for the first time for selected low-dimensional model systems. The prospects for VPT4, both practical and intrinsic, will also be discussed.

  16. Chemical reaction network approaches to Biochemical Systems Theory.

    Science.gov (United States)

    Arceo, Carlene Perpetua P; Jose, Editha C; Marin-Sanguino, Alberto; Mendoza, Eduardo R

    2015-11-01

    This paper provides a framework to represent a Biochemical Systems Theory (BST) model (in either GMA or S-system form) as a chemical reaction network with power law kinetics. Using this representation, some basic properties and the application of recent results of Chemical Reaction Network Theory regarding steady states of such systems are shown. In particular, Injectivity Theory, including network concordance [36] and the Jacobian Determinant Criterion [43], a "Lifting Theorem" for steady states [26] and the comprehensive results of Müller and Regensburger [31] on complex balanced equilibria are discussed. A partial extension of a recent Emulation Theorem of Cardelli for mass action systems [3] is derived for a subclass of power law kinetic systems. However, it is also shown that the GMA and S-system models of human purine metabolism [10] do not display the reactant-determined kinetics assumed by Müller and Regensburger and hence only a subset of BST models can be handled with their approach. Moreover, since the reaction networks underlying many BST models are not weakly reversible, results for non-complex balanced equilibria are also needed.

  17. Chemical reactions modulated by mechanical stress: extended Bell theory.

    Science.gov (United States)

    Konda, Sai Sriharsha M; Brantley, Johnathan N; Bielawski, Christopher W; Makarov, Dmitrii E

    2011-10-28

    A number of recent studies have shown that mechanical stress can significantly lower or raise the activation barrier of a chemical reaction. Within a common approximation due to Bell [Science 200, 618 (1978)], this barrier is linearly dependent on the applied force. A simple extension of Bell's theory that includes higher order corrections in the force predicts that the force-induced change in the activation energy will be given by -FΔR - ΔχF(2)∕2. Here, ΔR is the change of the distance between the atoms, at which the force F is applied, from the reactant to the transition state, and Δχ is the corresponding change in the mechanical compliance of the molecule. Application of this formula to the electrocyclic ring-opening of cis and trans 1,2-dimethylbenzocyclobutene shows that this extension of Bell's theory essentially recovers the force dependence of the barrier, while the original Bell formula exhibits significant errors. Because the extended Bell theory avoids explicit inclusion of the mechanical stress or strain in electronic structure calculations, it allows a computationally efficient characterization of the effect of mechanical forces on chemical processes. That is, the mechanical susceptibility of any reaction pathway is described in terms of two parameters, ΔR and Δχ, both readily computable at zero force.

  18. Renormalization group theory impact on experimental magnetism

    CERN Document Server

    Köbler, Ulrich

    2010-01-01

    Spin wave theory of magnetism and BCS theory of superconductivity are typical theories of the time before renormalization group (RG) theory. The two theories consider atomistic interactions only and ignore the energy degrees of freedom of the continuous (infinite) solid. Since the pioneering work of Kenneth G. Wilson (Nobel Prize of physics in 1982) we know that the continuous solid is characterized by a particular symmetry: invariance with respect to transformations of the length scale. Associated with this symmetry are particular field particles with characteristic excitation spectra. In diamagnetic solids these are the well known Debye bosons. This book reviews experimental work on solid state physics of the last five decades and shows in a phenomenological way that the dynamics of ordered magnets and conventional superconductors is controlled by the field particles of the infinite solid and not by magnons and Cooper pairs, respectively. In the case of ordered magnets the relevant field particles are calle...

  19. Testing Turing's Theory of Morphogenesis in Chemical Cells

    Science.gov (United States)

    Tompkins, Nathan; Li, Ning; Girabawe, Camille; Heymann, Michael; Ermentrout, G. Bard; Epstein, Irving; Fraden, Seth

    2015-03-01

    Alan Turing's 1952 paper ``The Chemical Basis of Morphogenesis'' described how reaction-diffusion dynamics could create six spatiotemporal patterns including a stationary pattern that could lead to physical morphogenesis (which now bears his name). This stationary ``Turing pattern'' has been observed in continuous media of various chemical systems but never in diffusively coupled discrete reactors as Turing theorized. We have created a system of microfluidically produced chemical compartments containing the Belousov-Zhabotinsky reaction that are designed to fulfill the assumptions of Turing's theoretical system. This system demonstrates all six spatiotemporal patterns that Turing predicted. In particular, we observe the stationary case that bears Turing's name where the cells create a pattern of oxidized and reduced states. As Turing predicted, this chemical heterogeneity gives rise to physical heterogeneity by driving an osmotic flow, swelling the reduced cells and shrinking the oxidized cells. In addition to the six patterns and physical morphogenesis predicted by Turing we observe a seventh pattern of mixed stationary/oscillatory states that is not predicted by Turing. This seventh pattern requires modifying Turing's theory to include slight heterogeneity to match experiments.

  20. Endocrine Disrupting Chemical Impacts on Aquatic Systems

    Science.gov (United States)

    Jobling, Susan

    2014-07-01

    We often talk about the importance of water, but one area that's often overlooked is the safety of our water supply. How many people actually think about the purity of their water when they turn on the tap? We may have real reason to be concerned because our water delivery systems and treatment technology seem to be stuck in the past, relying on old water treatment and water delivery systems. While these systems still do a great job filtering out particles, parasites and bacteria, they usually fail to remove 21st century contaminants like pesticides, industrial chemicals, lead, pharmaceuticals and arsenic. Indeed our water contains already a whole plethora of things in daily commerce and pharmaceuticals are increasingly showing up in the water supply, including antibiotics, anti-convulsants, mood altering medications and sex hormones. As the world's dependence on chemicals grows, our water supplies will continue to feel the effects, which inevitably will touch every person on this planet...

  1. Impact of oil on groundwater chemical composition

    Science.gov (United States)

    Brakorenko, N. N.

    2015-11-01

    The objective of the paper is to characterize the chemical composition of groundwater samples from the monitoring wells drilled in the petrol station areas within the vicinity of Tomsk. The level of contamination has increased since many macro - and microcomponent concentrations (such as petroleum products, chlorine, sulphates, carbon dioxide and lead, etc.) in groundwater samples of the present study is higher than that in previous period samples.

  2. VERIFICATION OF SOCIAL IMPACT THEORY CLAIMS IN SOCIAL MEDIA CONTEXT

    Directory of Open Access Journals (Sweden)

    Imran Mir

    2012-04-01

    Full Text Available Social media explosion changed the way of communication. It affected the ways companies used to interact with their consumers. Most important it changed the way consumers used to think. Present study attempts to verify the claims and assumptions of social impact theory in the social media environment. Based on social impact theory present study examines the impa ct of number of users (NUs on the perceived credibility of user generated content (PCUGC. Furthermo re, it examines the impact of PCUGC on the consumer attitude towards the product related content embedded in UGC (ATUGC. Empirical evidence was collected from a random sample of 459 students. Results substantiate the claims and assumptions of the social impact theory in the social media context. Results show positive impact of NUs on PCUGC. Similarly, they show positive relationship between PCUGC and ATUGC

  3. Potential Impacts of Spilled Hydraulic Fracturing Fluid Chemicals on Water Resources: Types, volumes, and physical-chemical properties of chemicals

    Science.gov (United States)

    Hydraulic fracturing (HF) fluid chemicals spilled on-site may impact drinking water resources. While chemicals generally make up <2% of the total injected fluid composition by mass, spills may have undiluted concentrations. HF fluids typically consist of a mixture of base flui...

  4. The Impact of Price on Chemical Fertilizer Demand in China

    Institute of Scientific and Technical Information of China (English)

    John K.Dagsvik

    2012-01-01

    Since 1998,the national policies on chemical fertilizer in China have been concentrated in limiting price plus subsidizing,abolishing agricultural tax,giving direct subsidies to farmers,and other aspects.In order to analyze the impact of national policies on the consumption of chemical fertilizer,this article selects the consumption of chemical fertilizer per unit,chemical fertilizer price index and farmers’net income in different provinces during the period 1998-2007 as variables,to conduct regression analysis of chemical fertilizer expenditure function,and calculate the price elasticity and income elasticity of chemical fertilizer demand in different provinces over the decade based on the regression results.The results show that at present the basic consumption of chemical fertilizer for agricultural development in China is 0.35 t/hm 2 ,and the consumption of chemical fertilizer is excessive in some provinces;the chemical fertilizer market has not been really established,and the price has little impact on demand.This indicates that the chemical fertilizer is essential for agricultural economic development,and it increases along with the increase of farmers’income; the intervention of the national policy in chemical fertilizer price is a fundamental reason for the rising demand for chemical fertilizer.This also to some extent indicates that the policy effect of merely using environmental taxes to change farmers’consumption of chemical fertilizer is limited;there is a need to transform the existing policies purely promoting agricultural economic development,toward giving different subsidies in accordance with whether the farmers’fertilization pattern is beneficial to the environment.

  5. Comparison of Impact Duration Between Experiment and Theory From Charpy Impact Test

    Directory of Open Access Journals (Sweden)

    Muhammad Said N.B.

    2016-01-01

    Full Text Available This study presents the comparison of impact duration between experiment and theory from impact signal through a Charpy test. Recently, the number of accidents on the highway has been increased and it depends on the impact duration of material that have the ability to provide adequate protection to passengers from harmful and improve occupant survivability during crash event. Charpy impact test was implemented on different material and thickness but at the same striker velocity. Impact signal is obtained through the strain gauge that has been installed to striker hammer and connected to frequency data acquisition system. Collected signal is then analysed to identify the time period during impact before fractured. Result from both experiment and theory shows an increment to the impact duration as thickness is increased. Charpy test shows that aluminium 6061-T6 has a higher impact duration compared to carbon steel 1050.

  6. The Impact of Flow Injection on Modern Chemical Analysis

    DEFF Research Database (Denmark)

    Hansen, Elo Harald

    There is no doubt that Flow Injection Analysis (FIA) has had a profound impact on the ways and means that modern analytical chemical procedures are performed. This is amply reflected in the voluminous scientific literature, which by the middle of 2004 passed more than 14,500 FIA-publications in i......There is no doubt that Flow Injection Analysis (FIA) has had a profound impact on the ways and means that modern analytical chemical procedures are performed. This is amply reflected in the voluminous scientific literature, which by the middle of 2004 passed more than 14,500 FIA...... and preconcentration procedures. In recent years, FIA has been supplemented by Sequential Injection Analysis (SIA) and the Lab-on-Valve (LOV) approach. Following a brief historic introduction and an account of the impact of FIA in academia, the lecture will describe these two new generations of FIA, accompanied...

  7. A Theory of Decomposition of Complex Chemical Networks using the Hill Functions

    CERN Document Server

    Chikayama, Eisuke

    2014-01-01

    The design and synthesis of complex and large mimicked biochemical networks de novo is an unsolved problem in synthetic biology. To address this limitation without resorting to ad hoc computations and experiments, a predictive mathematical theory is required to reduce these complex chemical networks into natural physico-chemical expressions. Here we provide a mathematical theory that offers a physico-chemical expression for a large chemical network that is almost arbitrarily both nonlinear and complex. Unexpectedly, the theory demonstrates that such networks can be decomposed into reactions based solely on the Hill equation, a simple chemical logic gate. This theory, analogous to implemented electrical logic gates or functional algorithms in a computer, is proposed for implementing regulated sequences of functional chemical reactions, such as mimicked genes, transcriptional regulation, signal transduction, protein interaction, and metabolic networks, into an artificial designed chemical network.

  8. Concept of REACH and impact on evaluation of chemicals.

    Science.gov (United States)

    Foth, H; Hayes, Aw

    2008-01-01

    Industrial chemicals have been in use for many decades and new products are regularly invented and introduced to the market. Also for decades, many different chemical laws have been introduced to regulate safe handling of chemicals in different use patterns. The patchwork of current regulation in the European Union is to be replaced by the new regulation on industrial chemical control, REACH. REACH stands for registration, evaluation, and authorization of chemicals. REACH entered force on June 1, 2007. REACH aims to overcome limitations in testing requirements of former regulation on industrial chemicals to enhance competitiveness and innovation with regard to manufacture safer substances and to promote the development of alternative testing methods. A main task of REACH is to address data gaps regarding the properties and uses of industrial chemicals. Producers, importers, and downstream users will have to compile and communicate standard information for all chemicals. Information sets to be prepared include safety data sheets (SDS), chemical safety reports (CSR), and chemical safety assessments (CSA). These are designed to guarantee adequate handling in the production chain, in transport and in use and to prevent the substances from being released to and distributed within the environment. Another important aim is to identify the most harmful chemicals and to set incentives to substitute them with safer alternatives. On one hand, REACH will have substantial impact on the basic understanding of the evaluation of chemicals. However, the toxicological sciences can also substantially influence the workability of REACH that supports the transformation of data to the information required to understand and manage acceptable and non acceptable risks in the use of industrial chemicals. The REACH regulation has been laid down in the main document and 17 Annexes of more than 849 pages. Even bigger technical guidance documents will follow and will inform about the rules for

  9. Chemical deinking of prints obtained by non-impact printing

    Directory of Open Access Journals (Sweden)

    Zdenka Bolanca

    2001-12-01

    Full Text Available The paper shows the results of efficiency investi-gation of chemical deinking of non-impact prints, where the principle of electrophotography is used for obtaining the latent image, on which the toner could adhere. The basis of scientific prepositions of deinking flotation and the mechanism for particle separation in the explanation of the results of experiment are given. The optical properties of hand-sheets in relation to the particle separation mechanism, their size, form and structure are discussed.The results obtained by deinking flotation of a mixed sample from the prints of non-impact printing and the conventional offset printing show clearly the influence of the specific characteristic of printing techniques and the chemical composition of toner, i.e. of printing inks on the quality of recycled fibers.

  10. Managing the impacts of endocrine disrupting chemicals in wastewater-impacted streams

    Science.gov (United States)

    Journey, Celeste A.; Bradley, Paul M.; Kolpin, Dana W.; Bradley, Paul M.

    2013-01-01

    A revolution in analytical instrumentation circa 1920 greatly improved the ability to characterize chemical substances [1]. This analytical foundation resulted in an unprecedented explosion in the design and production of synthetic chemicals during and post-World War II. What is now often referred to as the 2nd Chemical Revolution has provided substantial societal benefits; with modern chemical design and manufacturing supporting dramatic advances in medicine, increased food production, and expanding gross domestic products at the national and global scales as well as improved health, longevity, and lifestyle convenience at the individual scale [1, 2]. Presently, the chemical industry is the largest manufacturing sector in the United States (U.S.) and the second largest in Europe and Japan, representing approximately 5% of the Gross Domestic Product (GDP) in each of these countries [2]. At the turn of the 21st century, the chemical industry was estimated to be worth more than $1.6 trillion and to employ over 10 million people, globally [2]. During the first half of the 20th century, the chemical sector expanded rapidly, the chemical industry enjoyed a generally positive status in society, and chemicals were widely appreciated as fundamental to individual and societal quality of life. Starting in the 1960s, however, the environmental costs associated with the chemical industry increasingly became the focus, due in part to the impact of books like “Silent Spring” [3] and “Our Stolen Future” [4] and to a number of highly publicized environmental disasters. Galvanizing chemical industry disasters included the 1976 dioxin leak north of Milan, Italy, the Love Canal evacuations in Niagara, New York beginning in 1978, and the Union Carbide leak in Bhopal, India in 1984 [2]. Understanding the environmental impact of synthetic compounds is essential to any informed assessment of net societal benefit, for the simple reason that any chemical substance that is in

  11. The Impact of Modeling Assumptions in Galactic Chemical Evolution Models

    CERN Document Server

    Côté, Benoit; Ritter, Christian; Herwig, Falk; Venn, Kim A

    2016-01-01

    We use the OMEGA galactic chemical evolution code to investigate how the assumptions used for the treatment of galactic inflows and outflows impact numerical predictions. The goal is to determine how our capacity to reproduce the chemical evolution trends of a galaxy is affected by the choice of implementation used to include those physical processes. In pursuit of this goal, we experiment with three different prescriptions for galactic inflows and outflows and use OMEGA within a Markov Chain Monte Carlo code to recover the set of input parameters that best reproduces the chemical evolution of nine elements in the dwarf spheroidal galaxy Sculptor. Despite their different degrees of intended physical realism, we found that all three prescriptions can reproduce in an almost identical way the stellar abundance trends observed in Sculptor. While the three models have the same capacity to fit the data, the best values recovered for the parameters controlling the number of Type Ia supernovae and the strength of gal...

  12. Thermodynamic Branch in the Chemical System Response to External Impact

    CERN Document Server

    Zilbergleyt, B

    2012-01-01

    The paper gives an account of a detailed investigation of the thermodynamic branch as a path of the chemical system deviation from its isolated thermodynamic equilibrium under an external impact. For a combination of direct and reverse reactions in the same chemical system, full thermodynamic branch is presented by an S-shaped curve, whose ends asymptotically achieve appropriate initial states, which, in turn, are logistic ends of the opposite reactions. The slope tangents of the steepest parts of the curves, the areas of the maximum rate of the shift growth vs. the external thermodynamic force, occurred to be directly proportional to the force and, simultaneously, linearly proportional to the thermodynamic equivalent of chemical reaction, which is the ratio between the amount in moles of any reaction participant, transformed in an isolated system, along the reaction way from its initial state to thermodynamic equilibrium, to its stoichiometric coefficient. The found linearity is valid for arbitrary combinati...

  13. Impact origin of the Sudbury structure: Evolution of a theory

    Science.gov (United States)

    Lowman, Paul D., Jr.

    1992-01-01

    This paper reviews the origin, development, and present status of the widely accepted theory, proposed by Robert S. Dietz in 1962, that the Sudbury structure was formed by meteoritic or asteroidal impact. The impact theory for the origin of the Sudbury structure seems supported by a nearly conclusive body of evidence. However, even assuming an impact origin to be correct, at least three major questions require further study: (1) the original size and shape of the crater, before tectonic deformation and erosion; (2) the source of the melt now forming the Sudbury Igneous Complex; and (3) the degree, if any, to which the Ni-Cu-platinum group elements are meteoritic. The history of the impact theory illustrates several under-appreciated aspects of scientific research: (1) the importance of cross-fertilization between space research and terrestrial geology; (2) the role of the outsider in stimulating thinking by insiders; (3) the value of small science, at least in the initial stages of an investigation, Dietz's first field work having been at his own expense; and (4) the value of analogies (here, between the Sudbury Igneous Complex and the maria), which although incorrect in major aspects, may trigger research on totally new lines. Finally, the Sudbury story illustrates the totally unpredictable and, by implication, unplannable nature of basic research, in that insight to the origin of the world's then-greatest Ni deposit came from the study of tektites and the Moon.

  14. Quasi-chemical theory with a soft cutoff

    Energy Technology Data Exchange (ETDEWEB)

    Chempath, Shaji [Los Alamos National Laboratory; Pratt, Lawrence R [TULANE UNIV; Paulaitis, Michael E [OHIO STATE UNIV

    2008-01-01

    In view of the wide success of molecular quasichemical theory of liquids, this paper develops the soft-cutoff version of that theory. This development allows molecular dynamics simulations to be used for the calculation of solvation free energy, whereas the hard-cutoff version of the theory needs Monte Carlo simulations. This development also shows how fluids composed of molecules with smooth repulsive interactions can be treated analogously to the molecular-field theory of the hard-sphere fluid. In the treatment of liquid water, quasichemical theory with soft-cutoff conditioning does not change the fundamental convergence characteristics of the theory using hard-cutoff conditioning. In fact, hard cutoffs are found here to work better than softer ones in that case.

  15. A semiclassical non-adiabatic theory for elementary chemical reactions

    CERN Document Server

    Aubry, Serge

    2014-01-01

    Electron Transfer (ET) reactions are modeled by the dynamics of a quantum two-level system (representing the electronic state) coupled to a thermalized bath of classical harmonic oscillators (representing the nuclei degrees of freedom). Unlike for the standard Marcus theory, the complex amplitudes of the electronic state are chosen as reaction coordinates. Then, the dynamical equations at non vanishing temperature become those of an effective Hamiltonian submitted to damping terms and their associated Langevin random forces. The advantage of this new formalism is to extend the original theory by taking into account both ionic and covalent interactions. The standard theory is recovered only when covalent interactions are neglected. Increasing these covalent interactions from zero, the energy barrier predicted by the standard theory first depresses, next vanish (or almost vanish) and for stronger covalent interactions, covalent bond formation takes place of ET. In biochemistry, the standard Marcus theory often ...

  16. Significance of vapor phase chemical reactions on CVD rates predicted by chemically frozen and local thermochemical equilibrium boundary layer theories

    Science.gov (United States)

    Gokoglu, Suleyman A.

    1988-01-01

    This paper investigates the role played by vapor-phase chemical reactions on CVD rates by comparing the results of two extreme theories developed to predict CVD mass transport rates in the absence of interfacial kinetic barrier: one based on chemically frozen boundary layer and the other based on local thermochemical equilibrium. Both theories consider laminar convective-diffusion boundary layers at high Reynolds numbers and include thermal (Soret) diffusion and variable property effects. As an example, Na2SO4 deposition was studied. It was found that gas phase reactions have no important role on Na2SO4 deposition rates and on the predictions of the theories. The implications of the predictions of the two theories to other CVD systems are discussed.

  17. Chemical Principles Revisited: Updating the Atomic Theory in General Chemistry.

    Science.gov (United States)

    Whitman, Mark

    1984-01-01

    Presents a descriptive overview of recent achievements in atomic structure to provide instructors with the background necessary to enhance their classroom presentations. Topics considered include hadrons, quarks, leptons, forces, and the unified fields theory. (JN)

  18. A Thermal Field Theory with Non-uniform Chemical Potential

    CERN Document Server

    Arai, Masato; Sasaki, Shin

    2013-01-01

    We investigate thermal one-loop effective potentials in multi-flavor models with chemical potentials. We study four-dimensional models in which each flavor have different global U(1) charges. Accordingly they have different chemical potentials. We call these "non-uniform chemical potentials," which are organized into a diagonal matrix \\mu. The mass matrix at a vacuum does not commute with \\mu. We find that the effective potential is divided into three parts. The first part is the Coleman-Weinberg potential. The UV divergence resides only in this part. The second is the correction to the Coleman-Weinberg potential that is independent of temperature, and the third depends on both temperature and \\mu. Our result is a generalization of the thermal potentials in previous studies for models with single and multi-flavors with (uniform) chemical potentials and reproduces all the known results correctly.

  19. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Theory and Practical Applications

    CERN Document Server

    Suleimanov, Yury V; Guo, Hua

    2016-01-01

    This Feature Article presents an overview of the current status of Ring Polymer Molecular Dynamics (RPMD) rate theory. We first analyze theory and its connection to quantum transition state theory. We then focus on its practical application to prototypical chemical reactions in the gas phase, which demonstrate how accurate and reliable RPMD is for calculating thermal chemical reaction rates in multifarious cases. This review serves as an important checkpoint in RPMD rate theory development, which shows that RPMD is shifting from being just one of recent novel ideas to a well-established and validated alternative to conventional techniques for calculating thermal chemical rates. We also hope it will motivate further applications of RPMD to various chemical reactions.

  20. Fluctuation theory of solutions applications in chemistry, chemical engineering, and biophysics

    CERN Document Server

    Smith, Paul E

    2013-01-01

    There are essentially two theories of solutions that can be considered exact: the McMillan-Mayer theory and Fluctuation Solution Theory (FST). The first is mostly limited to solutes at low concentrations, while FST has no such issue. It is an exact theory that can be applied to any stable solution regardless of the number of components and their concentrations, and the types of molecules and their sizes. Fluctuation Theory of Solutions: Applications in Chemistry, Chemical Engineering, and Biophysics outlines the general concepts and theoretical basis of FST and provides a range of applications

  1. Defect-free surface of quartz glass polished in elastic mode by chemical impact reaction

    Institute of Scientific and Technical Information of China (English)

    彭文强; 关朝亮; 李圣怡

    2014-01-01

    Removal of brittle materials in the brittle or ductile mode inevitably causes damaged or strained surface layers containing cracks, scratches or dislocations. Within elastic deformation, the arrangement of each atom can be recovered back to its original position without any defects introduced. Based on surface hydroxylation and chemisorption theory, material removal mechanism of quartz glass in the elastic mode is analyzed to obtain defect-free surface. Elastic contact condition between nanoparticle and quartz glass surface is confirmed from the Hertz contact theory model. Atoms on the quartz glass surface are removed by chemical bond generated by impact reaction in the elastic mode, so no defects are generated without mechanical process. Experiment was conducted on a numerically controlled system for nanoparticle jet polishing, and one flat quartz glass was polished in the elastic mode. Results show that scratches on the sample surface are completely removed away with no mechanical defects introduced, and micro-roughness (Ra) is decreased from 1.23 nm to 0.47 nm. Functional group Ce—O—Si on ceria nanoparticles after polishing was detected directly and indirectly by FTIR, XRD and XPS spectra analysis from which the chemical impact reaction is validated.

  2. Kinetic Theory of Positron-Impact Ionization in Gases

    CERN Document Server

    Boyle, G J; Cocks, D G; Dujko, S; White, R D

    2016-01-01

    A kinetic theory model is developed for positron-impact ionization (PII) with neutral, rarefied gases. Particular attention is given to the sharing of available energy between the post-ionization constituents. A simple model for the energy-partition function that qualitatively captures the physics of high-energy and near-threshold ionization is developed for PII, with free parameters that can be used to fit the model to experimental data. By applying the model to the measurements of Kover and Laricchia [1] for positrons in H2, the role of energy-partitioning in PII for positron thermalisation is studied. Although the overall thermalisation time is found to be relatively insensitive to the energy-partitioning, the mean energy profiles at certain times can differ by more than an order of magnitude for the various treatments of energy-partitioning. This can significantly impact the number and energy distribution of secondary electrons.

  3. Theory for Diffusion-Limited Oscillating Chemical Reactions

    CERN Document Server

    Bussemaker, H J

    1997-01-01

    A kinetic description of lattice-gas automaton models for reaction-diffusion systems is presented. It provides corrections to the mean-field rate equations in the diffusion-limited regime. When applied to the two-species Maginu model, the theory gives an excellent quantitative prediction of the effect of slow diffusion on the periodic oscillations of the average concentrations in a spatially homogeneous state.

  4. Economic model predictive control theory, formulations and chemical process applications

    CERN Document Server

    Ellis, Matthew; Christofides, Panagiotis D

    2017-01-01

    This book presents general methods for the design of economic model predictive control (EMPC) systems for broad classes of nonlinear systems that address key theoretical and practical considerations including recursive feasibility, closed-loop stability, closed-loop performance, and computational efficiency. Specifically, the book proposes: Lyapunov-based EMPC methods for nonlinear systems; two-tier EMPC architectures that are highly computationally efficient; and EMPC schemes handling explicitly uncertainty, time-varying cost functions, time-delays and multiple-time-scale dynamics. The proposed methods employ a variety of tools ranging from nonlinear systems analysis, through Lyapunov-based control techniques to nonlinear dynamic optimization. The applicability and performance of the proposed methods are demonstrated through a number of chemical process examples. The book presents state-of-the-art methods for the design of economic model predictive control systems for chemical processes. In addition to being...

  5. Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications.

    Science.gov (United States)

    Suleimanov, Yury V; Aoiz, F Javier; Guo, Hua

    2016-11-03

    This Feature Article presents an overview of the current status of ring polymer molecular dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical applications to prototypical chemical reactions in the gas phase, which demonstrate how accurate and reliable RPMD is for calculating thermal chemical reaction rate coefficients in multifarious cases. This review serves as an important checkpoint in RPMD rate theory development, which shows that RPMD is shifting from being just one of recent novel ideas to a well-established and validated alternative to conventional techniques for calculating thermal chemical rate coefficients. We also hope it will motivate further applications of RPMD to various chemical reactions.

  6. Impact Cratering Theory and Modeling for the Deep Impact Mission: From Mission Planning to Data Analysis

    Science.gov (United States)

    Richardson, James E.; Melosh, H. Jay; Artemeiva, Natasha A.; Pierazzo, Elisabetta

    2005-03-01

    The cratering event produced by the Deep Impact mission is a unique experimental opportunity, beyond the capability of Earth-based laboratories with regard to the impacting energy, target material, space environment, and extremely low-gravity field. Consequently, impact cratering theory and modeling play an important role in this mission, from initial inception to final data analysis. Experimentally derived impact cratering scaling laws provide us with our best estimates for the crater diameter, depth, and formation time: critical in the mission planning stage for producing the flight plan and instrument specifications. Cratering theory has strongly influenced the impactor design, producing a probe that should produce the largest possible crater on the surface of Tempel 1 under a wide range of scenarios. Numerical hydrocode modeling allows us to estimate the volume and thermodynamic characteristics of the material vaporized in the early stages of the impact. Hydrocode modeling will also aid us in understanding the observed crater excavation process, especially in the area of impacts into porous materials. Finally, experimentally derived ejecta scaling laws and modeling provide us with a means to predict and analyze the observed behavior of the material launched from the comet during crater excavation, and may provide us with a unique means of estimating the magnitude of the comet’s gravity field and by extension the mass and density of comet Tempel 1.

  7. The Impact of Modeling Assumptions in Galactic Chemical Evolution Models

    Science.gov (United States)

    Côté, Benoit; O’Shea, Brian W.; Ritter, Christian; Herwig, Falk; Venn, Kim A.

    2017-02-01

    We use the OMEGA galactic chemical evolution code to investigate how the assumptions used for the treatment of galactic inflows and outflows impact numerical predictions. The goal is to determine how our capacity to reproduce the chemical evolution trends of a galaxy is affected by the choice of implementation used to include those physical processes. In pursuit of this goal, we experiment with three different prescriptions for galactic inflows and outflows and use OMEGA within a Markov Chain Monte Carlo code to recover the set of input parameters that best reproduces the chemical evolution of nine elements in the dwarf spheroidal galaxy Sculptor. This provides a consistent framework for comparing the best-fit solutions generated by our different models. Despite their different degrees of intended physical realism, we found that all three prescriptions can reproduce in an almost identical way the stellar abundance trends observed in Sculptor. This result supports the similar conclusions originally claimed by Romano & Starkenburg for Sculptor. While the three models have the same capacity to fit the data, the best values recovered for the parameters controlling the number of SNe Ia and the strength of galactic outflows, are substantially different and in fact mutually exclusive from one model to another. For the purpose of understanding how a galaxy evolves, we conclude that only reproducing the evolution of a limited number of elements is insufficient and can lead to misleading conclusions. More elements or additional constraints such as the Galaxy’s star-formation efficiency and the gas fraction are needed in order to break the degeneracy between the different modeling assumptions. Our results show that the successes and failures of chemical evolution models are predominantly driven by the input stellar yields, rather than by the complexity of the Galaxy model itself. Simple models such as OMEGA are therefore sufficient to test and validate stellar yields. OMEGA

  8. An effective theory for QCD with an axial chemical potential

    CERN Document Server

    Andrianov, Alexander A; Espriu, Domenec; Planells, Xumeu

    2013-01-01

    We consider the low energy realization of QCD in terms of meson fields when an axial chemical potential is present; a situation that may be relevant in heavy ion collisions. We shall demonstrate that the presence of an axial charge constitutes an explicit source of parity breaking. The eigenstates of strong interactions do not have a definite parity and interactions that would otherwise be forbidden compete with the familiar ones. In this work, we first focus on scalars and pseudoscalars that are described by a generalized linear sigma model; and next, we give some hints on how the Vector Meson Dominance model describes the vector sector.

  9. Alert-QSAR. Implications for Electrophilic Theory of Chemical Carcinogenesis

    Directory of Open Access Journals (Sweden)

    Vasile Ostafe

    2011-08-01

    Full Text Available Given the modeling and predictive abilities of quantitative structure activity relationships (QSARs for genotoxic carcinogens or mutagens that directly affect DNA, the present research investigates structural alert (SA intermediate-predicted correlations ASA of electrophilic molecular structures with observed carcinogenic potencies in rats (observed activity, A = Log[1/TD50], i.e., ASA=f(X1SA,X2SA,.... The present method includes calculation of the recently developed residual correlation of the structural alert models, i.e., ARASA=f(A-ASA,X1SA,X2SA,... . We propose a specific electrophilic ligand-receptor mechanism that combines electronegativity with chemical hardness-associated frontier principles, equality of ligand-reagent electronegativities and ligand maximum chemical hardness for highly diverse toxic molecules against specific receptors in rats. The observed carcinogenic activity is influenced by the induced SA-mutagenic intermediate effect, alongside Hansch indices such as hydrophobicity (LogP, polarizability (POL and total energy (Etot, which account for molecular membrane diffusion, ionic deformation, and stericity, respectively. A possible QSAR mechanistic interpretation of mutagenicity as the first step in genotoxic carcinogenesis development is discussed using the structural alert chemoinformation and in full accordance with the Organization for Economic Co-operation and Development QSAR guidance principles.

  10. Alert-QSAR. Implications for Electrophilic Theory of Chemical Carcinogenesis

    Science.gov (United States)

    Putz, Mihai V.; Ionaşcu, Cosmin; Putz, Ana-Maria; Ostafe, Vasile

    2011-01-01

    Given the modeling and predictive abilities of quantitative structure activity relationships (QSARs) for genotoxic carcinogens or mutagens that directly affect DNA, the present research investigates structural alert (SA) intermediate-predicted correlations ASA of electrophilic molecular structures with observed carcinogenic potencies in rats (observed activity, A = Log[1/TD50], i.e., ASA=f(X1SA,X2SA,…)). The present method includes calculation of the recently developed residual correlation of the structural alert models, i.e., ARASA=f(A−ASA,X1SA,X2SA,…). We propose a specific electrophilic ligand-receptor mechanism that combines electronegativity with chemical hardness-associated frontier principles, equality of ligand-reagent electronegativities and ligand maximum chemical hardness for highly diverse toxic molecules against specific receptors in rats. The observed carcinogenic activity is influenced by the induced SA-mutagenic intermediate effect, alongside Hansch indices such as hydrophobicity (LogP), polarizability (POL) and total energy (Etot), which account for molecular membrane diffusion, ionic deformation, and stericity, respectively. A possible QSAR mechanistic interpretation of mutagenicity as the first step in genotoxic carcinogenesis development is discussed using the structural alert chemoinformation and in full accordance with the Organization for Economic Co-operation and Development QSAR guidance principles. PMID:21954348

  11. Dynamics of prebiotic RNA reproduction illuminated by chemical game theory.

    Science.gov (United States)

    Yeates, Jessica A M; Hilbe, Christian; Zwick, Martin; Nowak, Martin A; Lehman, Niles

    2016-05-03

    Many origins-of-life scenarios depict a situation in which there are common and potentially scarce resources needed by molecules that compete for survival and reproduction. The dynamics of RNA assembly in a complex mixture of sequences is a frequency-dependent process and mimics such scenarios. By synthesizing Azoarcus ribozyme genotypes that differ in their single-nucleotide interactions with other genotypes, we can create molecules that interact among each other to reproduce. Pairwise interplays between RNAs involve both cooperation and selfishness, quantifiable in a 2 × 2 payoff matrix. We show that a simple model of differential equations based on chemical kinetics accurately predicts the outcomes of these molecular competitions using simple rate inputs into these matrices. In some cases, we find that mixtures of different RNAs reproduce much better than each RNA type alone, reflecting a molecular form of reciprocal cooperation. We also demonstrate that three RNA genotypes can stably coexist in a rock-paper-scissors analog. Our experiments suggest a new type of evolutionary game dynamics, called prelife game dynamics or chemical game dynamics. These operate without template-directed replication, illustrating how small networks of RNAs could have developed and evolved in an RNA world.

  12. Chemical dehumidification by liquid desiccants: theory and experiment

    Energy Technology Data Exchange (ETDEWEB)

    Lazzarin, R.M.; Gasparella, A.; Longo, G.A. [Universita di Padova, Dip. di Tecnica e Gestione dei Sistemi Industriale, Vicenza (Italy)

    1999-06-01

    Chemical dehumidification of air by a liquid desiccant in a packed tower has been investigated both theoretically and experimentally for air conditioning and industrial applications. A computer model of a packed tower, able to determine heat and mass transfer between air and desiccant, has been developed and a parametrical study was carried out considering the solutions H{sub 2}O/LiBr and H{sub 2}O/CaCl{sub 2} to determine the optimum operative conditions. An experimental apparatus including a packed tower and a desiccant regenerator has been described together with experimental results: a set of 70 experimental runs with H{sub 2}O/LiBr. Data have been reported and compared against the results of the computer code simulations. (Author)

  13. Chemical dehumidification by liquid desiccants. Theory and experiment

    Energy Technology Data Exchange (ETDEWEB)

    Lazzarin, R.M.; Gasparella, A. [Instituto di Ingegneria Gestionale dell`Universita di Padova, Padova (Italy); Longo, G.A. [Instituto di Fisica Tecnica dell`Universita di Padova, Padova (Italy)

    1997-06-01

    Chemical dehumidification of air by a liquid desiccant in packed tower has been investigated both theoretically and experimentally for air conditioning and industrial applications. A computer model of a packed tower, able to determine the heat and mass transfer between air and desiccant, has been developed and a parametrical study was carried out considering the solutions H2O/LiBr and H2O/CaCl2 to determine the optimum operative conditions. An experimental apparatus including a packed tower and a desiccant regenerator has been describe together with experimental results: a set of 70 experimental runs with H2O/LiBr. Dat have been reported and compared against the results of the computer code simulations. 16 refs.

  14. Quasi-chemical Theory for the Statistical Thermodynamics of the Hard Sphere Fluid

    CERN Document Server

    Pratt, L R; Gómez, M A; Gentile, M E; Pratt, Lawrence R.; Violette, Randall A. La; Gomez, Maria A.; Gentile, Mary E.

    2001-01-01

    We develop a quasi-chemical theory for the study of packing thermodynamics in dense liquids. The situation of hard-core interactions is addressed by considering the binding of solvent molecules to a precisely defined `cavity' in order to assess the probability that the `cavity' is entirely evacuated. The primitive quasi-chemical approximation corresponds to a extension of the Poisson distribution used as a default model in an information theory approach. This primitive quasi-chemical theory is in good qualitative agreement with the observations for the hard sphere fluid of occupancy distributions that are central to quasi-chemical theories but begins to be quantitatively erroneous for the equation of state in the dense liquid regime of $\\rho d^3>$0.6. How the quasi-chemical approach can be iterated to treat correlation effects is addressed. Consideration of neglected correlation effects leads to a simple model for the form of those contributions neglected by the primitive quasi-chemical approximation. These c...

  15. High pressure electrides: a predictive chemical and physical theory.

    Science.gov (United States)

    Miao, Mao-Sheng; Hoffmann, Roald

    2014-04-15

    Electrides, in which electrons occupy interstitial regions in the crystal and behave as anions, appear as new phases for many elements (and compounds) under high pressure. We propose a unified theory of high pressure electrides (HPEs) by treating electrons in the interstitial sites as filling the quantized orbitals of the interstitial space enclosed by the surrounding atom cores, generating what we call an interstitial quasi-atom, ISQ. With increasing pressure, the energies of the valence orbitals of atoms increase more significantly than the ISQ levels, due to repulsion, exclusion by the atom cores, effectively giving the valence electrons less room in which to move. At a high enough pressure, which depends on the element and its orbitals, the frontier atomic electron may become higher in energy than the ISQ, resulting in electron transfer to the interstitial space and the formation of an HPE. By using a He lattice model to compress (with minimal orbital interaction at moderate pressures between the surrounding He and the contained atoms or molecules) atoms and an interstitial space, we are able to semiquantitatively explain and predict the propensity of various elements to form HPEs. The slopes in energy of various orbitals with pressure (s > p > d) are essential for identifying trends across the entire Periodic Table. We predict that the elements forming HPEs under 500 GPa will be Li, Na (both already known to do so), Al, and, near the high end of this pressure range, Mg, Si, Tl, In, and Pb. Ferromagnetic electrides for the heavier alkali metals, suggested by Pickard and Needs, potentially compete with transformation to d-group metals.

  16. Quantum theory of chemical reactions in the presence of electromagnetic fields

    CERN Document Server

    Tscherbul, T V

    2008-01-01

    We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set representation of the total wave function in the space-fixed coordinate frame, the Fock-Delves hyperspherical coordinates and adiabatic partitioning of the total Hamiltonian of the reactive system. The adiabatic channel wave functions are expanded in basis sets of hyperangular functions corresponding to different reaction arrangements and the interactions with external fields are included in each chemical arrangement separately. We apply the theory to examine the effects of electric fields on the chemical reactions of LiF molecules with H atoms and HF molecules with Li atoms at low temperatures and show that electric fields may enhance the probability of chemical reactions and modify reactive scattering resonances by coupling the rotational states of the reactants. Our prel...

  17. Information Theory and Voting Based Consensus Clustering for Combining Multiple Clusterings of Chemical Structures.

    Science.gov (United States)

    Saeed, Faisal; Salim, Naomie; Abdo, Ammar

    2013-07-01

    Many consensus clustering methods have been applied in different areas such as pattern recognition, machine learning, information theory and bioinformatics. However, few methods have been used for chemical compounds clustering. In this paper, an information theory and voting based algorithm (Adaptive Cumulative Voting-based Aggregation Algorithm A-CVAA) was examined for combining multiple clusterings of chemical structures. The effectiveness of clusterings was evaluated based on the ability of the clustering method to separate active from inactive molecules in each cluster, and the results were compared with Ward's method. The chemical dataset MDL Drug Data Report (MDDR) and the Maximum Unbiased Validation (MUV) dataset were used. Experiments suggest that the adaptive cumulative voting-based consensus method can improve the effectiveness of combining multiple clusterings of chemical structures.

  18. A new theory of chemical method to prevent spontaneous combustion of coal

    Institute of Scientific and Technical Information of China (English)

    LU Wei

    2009-01-01

    In order to prevent spontaneous combustion of coal from the source, based on the study on the mechanism of spontaneous combustion of coal, especially the process of coal to self-ignite and different activate structures have different activation for oxidization, the new theory and mechanism with chemical inhibition that can change the tendency of spontaneous combustion of coal and let the activate structures deactivate were brought forward. Therefore, coal was not self-ignited under a certain temperature when being chemically inhibited.

  19. Variation Theory: A Theory of Learning and a Useful Theoretical Framework for Chemical Education Research

    Science.gov (United States)

    Bussey, Thomas J.; Orgill, MaryKay; Crippen, Kent J.

    2013-01-01

    Instructors are constantly baffled by the fact that two students who are sitting in the same class, who have access to the same materials, can come to understand a particular chemistry concept differently. Variation theory offers a theoretical framework from which to explore possible variations in experience and the resulting differences in…

  20. Nuclear radiation as a probe of chemical bonding: the current interplay between theory and experiment

    Energy Technology Data Exchange (ETDEWEB)

    Newton, M D

    1978-01-01

    After a survey of appropriate theoretical formalisms, recent confrontations of theory and experiment in the areas of neutron scattering, Moessbauer spectroscopy, and positron chemistry are discussed, with major emphasis on the degree to which simple concepts of chemical bonding can be refined by complementary use of the above experimental probes and the powerful techniques of computational quantum chemistry.

  1. Thermodynamics of large N gauge theories with chemical potentials in a 1/ D expansion

    Science.gov (United States)

    Morita, Takeshi

    2010-08-01

    In order to understand thermodynamical properties of N D-branes with chemical potentials associated with R-symmetry charges, we study a one dimensional large N gauge theory (bosonic BFSS type model) as a first step. This model is obtained through a dimensional reduction of a 1 + D dimensional SU( N) Yang-Mills theory and we use a 1 /D expansion to investigate the phase structure. We find three phases in the μ - T plane. We also show that all the adjoint scalars condense at large D and obtain a mass dynamically. This dynamical mass protects our model from the usual perturbative instability of massless scalars in a non-zero chemical potential. We find that the system is at least meta-stable for arbitrary large values of the chemical potentials in D → ∞ limit. We also explore the existence of similar condensation in higher dimensional gauge theories in a high temperature limit. In 2 and 3 dimensions, the condensation always happens as in one dimensional case. On the other hand, if the dimension is higher than 4, there is a critical chemical potential and the condensation happens only if the chemical potentials are below it.

  2. Epigenome: A Biomarker or Screening Tool to Evaluate Health Impact of Cumulative Exposure to Chemical and Non-Chemical Stressors.

    Science.gov (United States)

    Olden, Kenneth; Lin, Yu-Sheng; Bussard, David

    2016-06-01

    Current risk assessment practices and toxicity information are hard to utilize for assessing the health impact of combined or cumulative exposure to multiple chemical and non-chemical stressors encountered in the "real world" environment. Non-chemical stressors such as heat, radiation, noise, humidity, bacterial and viral agents, and social factors, like stress related to violence and socioeconomic position generally cannot be currently incorporated into the risk assessment paradigm. The Science and Decisions report released by the National Research Council (NRC) in 2009 emphasized the need to characterize the effects of multiple stressors, both chemical and non-chemical exposures. One impediment to developing information relating such non-chemical stressors to health effects and incorporating them into cumulative assessment has been the lack of analytical tools to easily and quantitatively monitor the cumulative exposure to combined effects of stressors over the life course.

  3. Tharsis Formation by Chemical Plume Due to Giant Impact Event

    Science.gov (United States)

    Fleck, J.; Weeraratne, D. S.; Olson, P.

    2014-12-01

    Tharsis formed early in the history of Mars, likely during the Noachian but later than the hemispheric crustal dichotomy that it partially overprints (Johnson and Phillips, 2005; Solomon et al., 2005; Wenzel et al., 2004). It has been suggested that the crustal dichotomy may have been formed by a giant impact (Andrews-Hanna et al., 2008; Marinova et al., 2008; Nimmo et al., 2008). Several models have been proposed to explain a localized orogeny, but predict multiple, evenly-spaced plumes or have instability growth and rise times which are longer than Tharsis formation. We use fluid dynamic experiments to model the differentiation process during Mars accretion using low viscosity glucose syrup solutions and an emulsion of liquid gallium for the metal-rich magma ocean and a high viscosity glucose syrup for the mantle. Our experiments demonstrate the formation of metal-silicate diapirs from metal emulsion drops that form a pond at the base of the magma ocean. The diapirs descend through the underlying mantle with trailing conduit of low viscosity silicate material. The silicate material is buoyant and eventually ascends back through the conduit. Remaining emulsion drops that do not adhere with the diapir fall through the conduit, forcing the buoyant molten silicate material to exit the conduit laterally and ascend along a new trajectory. The time elapsed between diapir formation and ascent of the chemical plume in experiments scales with the time between the formation of the crustal dichotomy on Mars and the formation of Tharsis. Our model offers an explanation for the rapid formation of Tharsis on the edge of the crustal dichotomy via a single large upwelling event followed by smaller upwellings producing and the late stages of effusive volcanism observed in the Tharsis region.

  4. Incorporating Health Impacts from Exposure to Chemicals in Food Packaging in LCA

    OpenAIRE

    Ernstoff, Alexi; Trier, Xenia; JOLLIET Oliver; Fantke, Peter

    2014-01-01

    Life cycle assessments (LCA) on the environmental and public health impacts of food and beverage packaging materials have found some advantages to plastic over glass. Entirely missing from these evaluations are the health impacts of possible chemical, e.g. endocrine dis-ruptor, exposure through migration of chemicals from the packaging into the food product. We build a framework based on a life cycle perspective to predict which chemicals may be in a package that are not intentionally added i...

  5. Power optimization of chemically driven heat engine based on first and second order reaction kinetic theory and probability theory

    Science.gov (United States)

    Zhang, Lei; Chen, Lingen; Sun, Fengrui

    2016-03-01

    The finite-time thermodynamic method based on probability analysis can more accurately describe various performance parameters of thermodynamic systems. Based on the relation between optimal efficiency and power output of a generalized Carnot heat engine with a finite high-temperature heat reservoir (heat source) and an infinite low-temperature heat reservoir (heat sink) and with the only irreversibility of heat transfer, this paper studies the problem of power optimization of chemically driven heat engine based on first and second order reaction kinetic theory, puts forward a model of the coupling heat engine which can be run periodically and obtains the effects of the finite-time thermodynamic characteristics of the coupling relation between chemical reaction and heat engine on the power optimization. The results show that the first order reaction kinetics model can use fuel more effectively, and can provide heat engine with higher temperature heat source to increase the power output of the heat engine. Moreover, the power fluctuation bounds of the chemically driven heat engine are obtained by using the probability analysis method. The results may provide some guidelines for the character analysis and power optimization of the chemically driven heat engines.

  6. A new chiral two-matrix theory for Dirac spectra with imaginary chemical potential

    Energy Technology Data Exchange (ETDEWEB)

    Akemann, G. [Department of Mathematical Sciences, Brunel University West London, Uxbridge UB8 3PH (United Kingdom); Damgaard, P.H. [Niels Bohr Institute, Blegdamsvej 17, DK-2100 Copenhagen O (Denmark)]. E-mail: phdamg@nbi.dk; Osborn, J.C. [Physics Department and Center for Computational Science, Boston University, Boston, MA 02215 (United States); Splittorff, K. [Niels Bohr Institute, Blegdamsvej 17, DK-2100 Copenhagen O (Denmark)

    2007-03-26

    We solve a new chiral random two-matrix theory by means of biorthogonal polynomials for any matrix size N. By deriving the relevant kernels we find explicit formulas for all (n,k)-point spectral (mixed or unmixed) correlation functions. In the microscopic limit we find the corresponding scaling functions, and thus derive all spectral correlators in this limit as well. We extend these results to the ordinary (non-chiral) ensembles, and also there provide explicit solutions for any finite size N, and in the microscopic scaling limit. Our results give the general analytical expressions for the microscopic correlation functions of the Dirac operator eigenvalues in theories with imaginary baryon and isospin chemical potential, and can be used to extract the tree-level pion decay constant from lattice gauge theory configurations. We find exact agreement with previous computations based on the low-energy effective field theory in the two special cases where comparisons are possible.

  7. Study of the Chemical Space of Selected Bacteriostatic Sulfonamides from an Information Theory Point of View.

    Science.gov (United States)

    López-Rosa, Sheila; Molina-Espíritu, Moyocoyani; Esquivel, Rodolfo O; Soriano-Correa, Catalina; Dehesa, Jésus S

    2016-12-05

    The relative structural location of a selected group of 27 sulfonamide-like molecules in a chemical space defined by three information theory quantities (Shannon entropy, Fisher information, and disequilibrium) is discussed. This group is composed of 15 active bacteriostatic molecules, 11 theoretically designed ones, and para-aminobenzoic acid. This endeavor allows molecules that share common chemical properties through the molecular backbone, but with significant differences in the identity of the chemical substituents, which might result in bacteriostatic activity, to be structurally classified and characterized. This is performed by quantifying the structural changes on the electron density distribution due to different functional groups and number of electrons. The macroscopic molecular features are described by means of the entropy-like notions of spatial electronic delocalization, order, and uniformity. Hence, an information theory three-dimensional space (IT-3D) emerges that allows molecules with common properties to be gathered. This space witnesses the biological activity of the sulfonamides. Some structural aspects and information theory properties can be associated, as a result of the IT-3D chemical space, with the bacteriostatic activity of these molecules. Most interesting is that the active bacteriostatic molecules are more similar to para-aminobenzoic acid than to the theoretically designed analogues.

  8. COSMO-RSC: Second-Order Quasi-Chemical Theory Recovering Local Surface Correlation Effects.

    Science.gov (United States)

    Klamt, A

    2016-03-31

    The conductor-like screening model for realistic solvation (COSMO-RS) was introduced 20 years ago and meanwhile has become an important tool for the prediction of fluid phase equilibrium properties. Starting from quantum chemical information about the surface polarity of solutes and solvents, it solves the statistical thermodynamics of molecules in liquid phases by the very efficient approximation of independently pairwise interacting surfaces, which meanwhile was shown to be equivalent to Guggenheim's quasi-chemical theory. One of the basic limitations of COSMO-RS, as of any quasi-chemical model, is the neglect of neighbor information, i.e., of local correlations of surface types on the molecular surface. In this paper we present the completely novel concept of using the first-order COSMO-RS contact probabilities for the construction of local surface correlation functions. These are fed as an entropic correction for the pair interactions into a second COSMO-RS self-consistency loop, which yields new contact probabilities, enthalpies, free energies and activity coefficients recovering much of the originally lost neighbor effects. By a novel analytic correction for concentration dependent interactions, the resulting activity coefficients remain exactly Gibbs-Duhem consistent. The theory is demonstrated on the example of a lattice Monte Carlo fluid of dimerizing pseudomolecules. In this showcase the strong deviations of the lattice Monte Carlo fluid from quasi-chemical theory are almost perfectly reproduced by COSMO-RSC.

  9. A density functional theory-based chemical potential equalisation approach to molecular polarizability

    Indian Academy of Sciences (India)

    Amita Wadehra; Swapan K Ghosh

    2005-09-01

    The electron density changes in molecular systems in the presence of external electric fields are modeled for simplicity in terms of the induced charges and dipole moments at the individual atomic sites. A chemical potential equalisation scheme is proposed for the calculation of these quantities and hence the dipole polarizability within the framework of density functional theory based linear response theory. The resulting polarizability is expressed in terms of the contributions from individual atoms in the molecule. A few illustrative numerical calculations are shown to predict the molecular polarizabilities in good agreement with available results. The usefulness of the approach to the calculation of intermolecular interaction needed for computer simulation is highlighted.

  10. Concept of chemical bond and aromaticity based on quantum information theory

    CERN Document Server

    Szilvási, T; Legeza, Ö

    2015-01-01

    Quantum information theory (QIT) emerged in physics as standard technique to extract relevant information from quantum systems. It has already contributed to the development of novel fields like quantum computing, quantum cryptography, and quantum complexity. This arises the question what information is stored according to QIT in molecules which are inherently quantum systems as well. Rigorous analysis of the central quantities of QIT on systematic series of molecules offered the introduction of the concept of chemical bond and aromaticity directly from physical principles and notions. We identify covalent bond, donor-acceptor dative bond, multiple bond, charge-shift bond, and aromaticity indicating unified picture of fundamental chemical models from ab initio.

  11. Overlap Dirac operator at nonzero chemical potential and random matrix theory.

    Science.gov (United States)

    Bloch, Jacques; Wettig, Tilo

    2006-07-07

    We show how to introduce a quark chemical potential in the overlap Dirac operator. The resulting operator satisfies a Ginsparg-Wilson relation and has exact zero modes. It is no longer gamma5 Hermitian, but its nonreal eigenvalues still occur in pairs. We compute the spectral density of the operator on the lattice and show that, for small eigenvalues, the data agree with analytical predictions of non-Hermitian chiral random matrix theory for both trivial and nontrivial topology. We also explain an observed change in the number of zero modes as a function of chemical potential.

  12. Three loop HTL perturbation theory at finite temperature and chemical potential

    Energy Technology Data Exchange (ETDEWEB)

    Strickland, Michael [Department of Physics, Kent State University, Kent, OH 44242 (United States); Andersen, Jens O. [Department of Physics, Norwegian University of Science and Technology, N-7491 Trondheim (Norway); Bandyopadhyay, Aritra; Haque, Najmul; Mustafa, Munshi G. [Theory Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700064 (India); Su, Nan [Faculty of Physics, University of Bielefeld, D-33615 Bielefeld (Germany)

    2014-11-15

    In this proceedings contribution we present a recent three-loop hard-thermal-loop perturbation theory (HTLpt) calculation of the thermodynamic potential for a finite temperature and chemical potential system of quarks and gluons. We compare the resulting pressure, trace anomaly, and diagonal/off-diagonal quark susceptibilities with lattice data. We show that there is good agreement between the three-loop HTLpt analytic result and available lattice data.

  13. Three loop HTL perturbation theory at finite temperature and chemical potential

    CERN Document Server

    Strickland, Michael; Bandyopadhyay, Aritra; Haque, Najmul; Mustafa, Munshi G; Su, Nan

    2014-01-01

    In this proceedings contribution we present a recent three-loop hard-thermal-loop perturbation theory (HTLpt) calculation of the thermodynamic potential for a finite temperature and chemical potential system of quarks and gluons. We compare the resulting pressure, trace anomaly, and diagonal/off-diagonal quark susceptibilities with lattice data. We show that there is good agreement between the three-loop HTLpt analytic result and available lattice data.

  14. Studies on tautomerism in tetrazole: comparison of Hartree Fock and density functional theory quantum chemical methods

    Science.gov (United States)

    Mazurek, A. P.; Sadlej-Sosnowska, N.

    2000-11-01

    A comparison of the ab initio quantum chemical methods: Hartree-Fock (HF) and hybrid density functional theory (DFT)/B3LYP for the treatment of tautomeric equilibria both in the gas phase and in the solution is made. The solvent effects were investigated in terms of the self-consistent reaction field (SCRF). Ionization potentials (IP), calculated by DFT/B3LYP, are also compared with those calculated previously within the HF frame.

  15. Thermodynamics of Large N Gauge Theories with Chemical Potentials in a 1/D Expansion

    CERN Document Server

    Morita, Takeshi

    2010-01-01

    In order to understand thermodynamical properties of N D-branes with chemical potentials associated with R-symmetry charges, we study a one dimensional large N gauge theory (bosonic BFSS type model) as a first step. This model is obtained through a dimensional reduction of a 1+D dimensional SU(N) Yang-Mills theory and we use a 1/D expansion to investigate the phase structure. We find three phases in the \\mu-T plane. We also show that all the adjoint scalars condense at large D and obtain a mass dynamically. This dynamical mass protects our model from the usual perturbative instability of massless scalars in a non-zero chemical potential. We find that the system is at least meta-stable for arbitrary large values of the chemical potentials in D \\to \\infty limit. We also explore the existence of similar condensation in higher dimensional gauge theories in a high temperature limit. In 2 and 3 dimensions, the condensation always happens as in one dimensional case. On the other hand, if the dimension is higher than...

  16. Risk assessment and hierarchical risk management of enterprises in chemical industrial parks based on catastrophe theory.

    Science.gov (United States)

    Chen, Yu; Song, Guobao; Yang, Fenglin; Zhang, Shushen; Zhang, Yun; Liu, Zhenyu

    2012-12-03

    According to risk systems theory and the characteristics of the chemical industry, an index system was established for risk assessment of enterprises in chemical industrial parks (CIPs) based on the inherent risk of the source, effectiveness of the prevention and control mechanism, and vulnerability of the receptor. A comprehensive risk assessment method based on catastrophe theory was then proposed and used to analyze the risk levels of ten major chemical enterprises in the Songmu Island CIP, China. According to the principle of equal distribution function, the chemical enterprise risk level was divided into the following five levels: 1.0 (very safe), 0.8 (safe), 0.6 (generally recognized as safe, GRAS), 0.4 (unsafe), 0.2 (very unsafe). The results revealed five enterprises (50%) with an unsafe risk level, and another five enterprises (50%) at the generally recognized as safe risk level. This method solves the multi-objective evaluation and decision-making problem. Additionally, this method involves simple calculations and provides an effective technique for risk assessment and hierarchical risk management of enterprises in CIPs.

  17. NATO Advanced Research Workshop on The Theory of Chemical Reaction Dynamics

    CERN Document Server

    1986-01-01

    The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational­ rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For al...

  18. Application of Chemically Accelerated Biotreatment to Reduce Risk in Oil-Impacted Soils

    Energy Technology Data Exchange (ETDEWEB)

    Paterek, J.R.; Bogan, W.W.; Sirivedhin; Tanita

    2003-03-06

    Research was conducted in six major focus areas: (1) Evaluation of the process using 6 test soils with full chemical and physical characteristics to determine controlling factors for biodegradation and chemical oxidation; (2) Determination of the sequestration time on chemical treatment suspectability; (3) Risk factors, i.e. toxicity after chemical and biological treatment; (4) Impact of chemical treatment (Fenton's Reagent) on the agents of biodegradation; (5) Description of a new genus and its type species that degrades hydrocarbons; and (6) Intermediates generate from Fenton's reagent treatment of various polynuclear aromatic hydrocarbons.

  19. Risk Assessment for Natural-Hazard Impact on Hazardous Chemical Installations: Workshop Outcome Report

    OpenAIRE

    2016-01-01

    The impact of natural hazards on hazardous installations can cause major chemical accidents. This so-called “Natech” risk is increasing due to industrialisation and climate change. Capacity building in EU Member States, Candidate Countries and EU Neighbourhood Countries on Natech risk required for Natech risk reduction. This report summarises the findings of a training workshop on risk assessment for natural-hazard impact on hazardous chemical installations which the JRC organised in the ...

  20. The Influence and Impact of Textbooks on Chemical Education

    Science.gov (United States)

    Journal of Chemical Education, 1977

    1977-01-01

    Presents six papers that were presented at a one-day symposium dealing with the influence of textbooks on chemical education. Specific topics include textbooks in inorganic, organic, analytical, and physical chemistry, and the history of chemistry textbooks in the United States. (MLH)

  1. Numerical modeling of chemical spills and assessment of their environmental impacts

    Science.gov (United States)

    Chemical spills in surface water bodies often occur in modern societies, which cause significant impacts on water quality, eco-environment and drinking water safety. In this paper, chemical spill contamination in water resources was studied using a depth-integrated computational model, CCHE2D, for p...

  2. Chemical fractionation resulting from the hypervelocity impact process on metallic targets

    Science.gov (United States)

    Libourel, Guy; Ganino, Clément; Michel, Patrick; Nakamura, Akiko

    2016-10-01

    In a regime of hypervelocity impact cratering, the internal energy deposited in target + projectile region is large enough to melt and/or vaporize part of the material involved, which expands rapidly away from the impact site. Fast and energetic impact processes have therefore important chemical consequences on the projectile and target rock transformations during major impact events. Several physical and chemical processes occurred indeed in the short duration of the impact, e.g., melting, coating, mixing, condensation, crystallization, redox reactions, quenching, etc., all concurring to alter both projectile and target composition on the irreversible way.In order to document such hypervelocity impact chemical fractionation, we have started a program of impact experiments by shooting doped (27 trace elements) millimeter–sized basalt projectiles on metallic target using a two stages light gas gun. With impact velocity in the range from 0.25 to 7 km.s-1, these experiments are aimed i) to characterize chemically and texturally all the post-mortem materials (e.g., target, crater, impact melt, condensates, and ejectas), in order ii) to make a chemical mass balance budget of the process, and iii) to relate it to the kinetic energy involved in the hypervelocity impacts for scaling law purpose. Irrespective of the incident velocities, our preliminary results show the importance of redox processes, the significant changes in the ejecta composition (e.g., iron enrichment) and the systematic coating of the crater by the impact melt [1]. On the target side, characterizations of the microstructure of the shocked iron alloys to better constrain the shielding processes. We also show how these results have great implications in our understanding on the current surface properties of small bodies, and chiefly in the case of M-type asteroids. [1] Ganino C, Libourel G, Nakamura AM & Michel P (2015) Goldschmidt Abstracts, 2015 990.

  3. Comparison of toxicological impacts of integrated and chemical pest management in Mediterranean greenhouses

    NARCIS (Netherlands)

    Anton, A.; Castells, F.; Montero, J.I.; Huijbregts, M.A.J.

    2004-01-01

    The goal of this paper is to assess the relative impacts of pest-control methods in greenhouses, based on current LCA tools. As a case study, the relative impacts of two tomato production methods, chemical pest management (CPM) and integrated pest management (IPM), are assessed. The amount of the ac

  4. The impact of environmental chemicals on wildlife vertebrates.

    Science.gov (United States)

    Bernanke, Julia; Köhler, Heinz-R

    2009-01-01

    A plethora of papers have been published that address the affects of chemicals on wildlife vertebrates. Collectively, they support a connection between environmental pollution and effects on wildlife vertebrate populations; however, causal relationships between exposure, and reproduction or population structure effects have been established for only a few species. In a vast number of fish species, particularly in teleosts, it is accepted that EDCs affect the endocrine system of individuals and may alter sexual development and fertility. However, only few studies have demonstrated population-level consequences as a result of exposure to EDCs. The same applies to fish populations exposed to contaminants or contaminant mixtures with non-endocrine modes of action; few studies link EDCs directly to population affects. Amphibian populations are declining in many parts of the world. Although environmental chemicals have been shown to affect reproduction and development in single organism tests, the degree to which chemicals contribute to the decline of amphibians, either alone, or in concert with other factors (habitat loss, climate change, introduction of neozoa, UV-B irradiation, and direct exploitation) is still uncertain. Because reptilian endocrinology is so variable among species, EDC effects reported for individual species cannot easily be extrapolated to others. Nevertheless, for some species and locations (e.g., the Lake Popka alligators), there is considerable evidence that population declines are caused or triggered by chemical pollution. In birds, there is ample evidence for EDC effects on the reproductive system. In some bird species, effects can be linked to population declines (e.g., based on egg-shell thinning induced by DDT/DDE). In contrast, other bird species were shown to be rather insensitive to endocrine disruption. Oil spills, which also may exert endocrine effects, are usually regarded to cause only transient bird population effects, although long

  5. A Chemical Model of Micrometeorite Impact into Olivine

    Science.gov (United States)

    Sheffer, A. A.; Melosh, H. J.

    2005-01-01

    Laboratory simulations of space weathering using laser irradiation have been successful in reproducing space weathering characteristics such as the reduction of olivine to form nanophase iron particles. However, the chemistry of the reduction of Fe2+ in olivine to Fe metal has not been fully explored. We present a thermodynamic model of olivine undergoing post-impact cooling and decompression.

  6. Perspective: Fifty years of density-functional theory in chemical physics.

    Science.gov (United States)

    Becke, Axel D

    2014-05-14

    Since its formal inception in 1964-1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with well-developed wave-function methods. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. KS-DFT might be lost. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development.

  7. Impact Crises, Mass Extinctions, and Galactic Dynamics: A Unified Theory

    Science.gov (United States)

    Rampino, M.R.

    1997-01-01

    A general hypothesis linking mass extinctions of life with impacts of large asteroids and comets is based on astronomical data, impact dynamics, and geological information. The waiting times of large-body impacts on the Earth, derived from the flux of Earth-crossing asteroids and comets, and the estimated size of impacts capable of causing large-scale environmental disasters predict that impacts of objects (sup 3)5 km in diameter ((sup 3)10(exp 7) Mt TNT equivalent) could be sufficient to explain the record of about 25 extinction pulses in the last 540 m.y., with the five recorded major mass extinctions related to the impacts of the largest objects of (sup 3)10 km in diameter ( (sup 3)10(exp 8) Mt events). Smaller impacts (about 10(exp 6)-10(exp 7) Mt), with significant regional and even global environmental effects, could be responsible for the lesser boundaries in the geologic record. Tests of the "kill curve" relationship for impact-induced extinctions based on new data on extinction intensities and several well-dated large impact craters suggest that major mass extinctions require large impacts, and that a step in the kill curve may exist at impacts that produce craters of -100 km diameter, with smaller impacts capable of only relatively weak extinction pulses. Single impact craters < about 60 km in diameter should not be associated with global extinction pulses detectable in the Sepkoski database (although they may explain stage and zone boundaries marked by lesser faunal turnover), but multiple impacts in that size range may produce significant stepped extinction pulses. Statistical tests of the last occurrences of species at mass-extinction boundaries are generally consistent with predictions for abrupt or stepped extinctions, and several boundaries are known to show "catastrophic" signatures of environmental disasters and biomass crash, impoverished postextinction fauna and flora dominated by stress-tolerant and opportunistic species, and gradual ecological

  8. Assessment of chemical emissions in life cycle impact assessment - focus on low substance data availability and

    DEFF Research Database (Denmark)

    Larsen, Henrik Fred

    2004-01-01

    chemical groups, high data availability combined with low data demand, data useable in characterisation, user friendliness and transparency. A mainly qualitative evaluation of the existing selection methods against these performance criteria shows that none of these score high on all criteria...... be significantly dependent on the inclusion of toxicity- or chemical-related impact categories. The two main reasons for poor coverage of potential toxic impacts from chemical emissions in LCA studies are lack of available data on upstream emissions (e.g. emissions during production of raw materials) and lack...... of substance data on known emissions. To be able to characterize the potential toxic impacts on humans and the environment of chemical emissions, substance data on fate and effect are needed. The second goal of this thesis is to investigate how to deal with low substance data availability on especially effect...

  9. Incorporating Health Impacts from Exposure to Chemicals in Food Packaging in LCA

    DEFF Research Database (Denmark)

    Ernstoff, Alexi; Trier, Xenia; Jolliet, Oliver

    2014-01-01

    Life cycle assessments (LCA) on the environmental and public health impacts of food and beverage packaging materials have found some advantages to plastic over glass. Entirely missing from these evaluations are the health impacts of possible chemical, e.g. endocrine dis-ruptor, exposure through...... within the CPCAT database related to food-contact materials; out of these 107 are potential endocrine disruptors according to the TEDX list of endocrine disruptors. We also build a framework in an effort to begin harmonizing LCA to include health impacts of chemical exposure related to food packaging...

  10. Areca Fiber Reinforced Epoxy Composites: Effect of Chemical Treatments on Impact Strength

    Directory of Open Access Journals (Sweden)

    S. Dhanalakshmi

    2015-06-01

    Full Text Available In this research work, impact strength of untreated, alkali treated, potassium permanganate treated, benzoyl chloride treated and acrylic acid treated areca fiber reinforced epoxy composites were studied under 40%, 50%, 60% and 70% fiber loadings. Impact strength increased with increase in fiber loading up to 60% and then showed a decline for all untreated and chemically treated areca fiber reinforced epoxy composites. The acrylic acid treated areca fiber reinforced epoxy composites with 60% fiber loading showed highest impact strength of 28.28 J/mm2 amongst all untreated and chemically treated areca/epoxy composites with same 60% fiber loading.

  11. The Impact of Cognitive Load Theory on Learning Astronomy

    Science.gov (United States)

    Foster, Thomas M.

    2010-01-01

    Every student is different, which is the challenge of astronomy education research (AER) and teaching astronomy. This difference also provides the greatest goal for education researchers - our GUT - we need to be able to quantify these differences and provide explanatory and predictive theories to curriculum developers and teachers. One educational theory that holds promise is Cognitive Load Theory. Cognitive Load Theory begins with the well-established fact that everyone's working memory can hold 7 ± 2 unique items. This quirk of the human brain is why phone numbers are 7 digits long. This quirk is also why we forget peoples’ names after just meeting them, leave the iron on when we leave the house, and become overwhelmed as students of new material. Once the intricacies of Cognitive Load are understood, it becomes possible to design learning environments to marshal the resources students have and guide them to success. Lessons learned from Cognitive Load Theory can and should be applied to learning astronomy. Classroom-ready ideas will be presented.

  12. Longitudinal Relations between Theory of Mind and Metacognition and the Impact of Language

    Science.gov (United States)

    Ebert, Susanne

    2015-01-01

    This study investigated the longitudinal relation between children's theory of mind and their metacognitive knowledge with a special focus on the impact of language on this relation. Measures of theory-of-mind understanding and metamemory knowledge were assessed in 133 3-year-old children at 4 measurement points separated by half-year intervals.…

  13. Sequential chemical extraction for a phosphogypsum environmental impact evaluation

    Science.gov (United States)

    Gennari, R. F.; Garcia, I.; Medina, N. H.; Silveira, M. A. G.

    2013-05-01

    Phosphogypsum (PG) is gypsum generated during phosphoric acid production. PG is stocked in large stacks or accumulated in lakes; it contains heavy metals and naturally occurring radioactive elements. The metal contamination may affect the functionality, sustainability and biodiversity of ecosystems. In this work, PG samples were analyzed by Plasma Spectrometry. Total metal content and in the extractable fraction of chemical elements were determined. For K, Ni, Zn, Cr, Cd, Ba, Pb and U, the results obtained are lower than those obtained in a Idaho plant are including and also lower than those found in the soil, indicating this PG sample analyzed probably will not cause any additional metal neither natural radiation contamination.

  14. Developing density functional theory for Bose-Einstein condensates. The case of chemical bonding

    Energy Technology Data Exchange (ETDEWEB)

    Putz, Mihai V., E-mail: mvputz@cbg.uvt.ro [Laboratory of Physical and Computational Chemistry, Chemistry Department, West University of Timisoara, Str. Pestalozzi No. 16, 300115 Timisoara, Romania and Theoretical Physics Institute, Free University Berlin, Arnimallee 14, 14195 Berlin (Germany)

    2015-01-22

    Since the nowadays growing interest in Bose-Einstein condensates due to the expanded experimental evidence on various atomic systems within optical lattices in weak and strong coupling regimes, the connection with Density Functional Theory is firstly advanced within the mean field framework at three levels of comprehension: the many-body normalization condition, Thomas-Fermi limit, and the chemical hardness closure with the inter-bosonic strength and universal Hohenberg-Kohn functional. As an application the traditional Heitler-London quantum mechanical description of the chemical bonding for homopolar atomic systems is reloaded within the non-linear Schrödinger (Gross-Pitaevsky) Hamiltonian; the results show that a two-fold energetic solution is registered either for bonding and antibonding states, with the bosonic contribution being driven by the square of the order parameter for the Bose-Einstein condensate density in free (gas) motion, while the associate wave functions remain as in classical molecular orbital model.

  15. Analysis of marine ecological compensation for environmental risk caused by chemical spill based on game theory

    Institute of Scientific and Technical Information of China (English)

    Zhang Jiwei; Yang Zhifeng; Huang Xinyu

    2009-01-01

    The problem of marine environmental risk is ultimately the result of game theory between the marine environmental managers and the enterprise of potential environmental risk.This paper analyzes the internal economic relationship that whether the "protection" policy is applied between the protection action of marine environmental managers and the chemical enterprise, The result shows that the key factor whether the enterprise adopt the "protection" policy or not is the amount of penalty and the government's cost of execution, and the compulsive ecological compensation is obligatory from the angle of stimulating the enterprise of canontcal action and adopting the "protection" policy.To build the ecological compensation mechanism based on the environmental risk will effectively improve the level of management in sea area and decrease the probability of chemical spill.

  16. Low Energy Effective Theory of QCD at High Isospin Chemical Potential

    CERN Document Server

    Cohen, Thomas D

    2015-01-01

    The goal of this paper is to arrive at a low energy effective theory of QCD with two massless flavors of quarks at very high isospin density and zero baryon density. In a seminal paper by Son and Stephanov in the year 2001, it was conjectured that the low energy dynamics of QCD with two light flavors at asymptotically high isospin density was described by that of a pure Yang-Mills effective Lagrangian. Since the existence of a first order deconfinement phase transition with increasing temperature is a feature of every pure SU(N) Yang-Mills theory with N greater than or equal to 3, the regime considered in this paper is also expected to exhibit a first order deconfinement phase transition with increasing temperature. However, the low energy constants(LEC) of this pure Yang-Mills theory have not been calculated till date. We calculate the LEC s for this effective theory which in turn enables us to calculate the critical temperature of the deconfinement transition as a function of the isospin chemical potential ...

  17. Full simulation of chiral Random Matrix Theory at non-zero chemical potential by Complex Langevin

    CERN Document Server

    Mollgaard, A

    2014-01-01

    It is demonstrated that the complex Langevin method can simulate chiral random matrix theory at non-zero chemical potential. The successful match with the analytic prediction for the chiral condensate is established through a shift of matrix integration variables and choosing a polar representation for the new matrix elements before complexification. Furthermore, we test the proposal to work with a Langevin-time dependent quark mass and find that it allows us to control the fluctuations of the phase of the fermion determinant throughout the Langevin trajectory.

  18. Full simulation of chiral random matrix theory at nonzero chemical potential by complex Langevin

    Science.gov (United States)

    Mollgaard, A.; Splittorff, K.

    2015-02-01

    It is demonstrated that the complex Langevin method can simulate chiral random matrix theory at nonzero chemical potential. The successful match with the analytic prediction for the chiral condensate is established through a shift of matrix integration variables and choosing a polar representation for the new matrix elements before complexification. Furthermore, we test the proposal to work with a Langevin-time-dependent quark mass and find that it allows us to control the fluctuations of the phase of the fermion determinant throughout the Langevin trajectory.

  19. Effect of discontinuities in Kohn-Sham-based chemical reactivity theory

    CERN Document Server

    Hellgren, M

    2012-01-01

    We provide a new derivation of a formula for the Fukui function of density-functional chemical reactivity theory which incorporates the discontinuities in the Kohn-Sham reference system. Orbital relaxations are described in terms of the exchange-correlation (XC) kernel, i.e., the derivative of the XC potential with respect to the density and it is shown that in order to correctly measure the reactivity toward a nucleophilic reagent a discontinuity of the XC kernel has to be taken into account. The importance of this finding is illustrated in model molecular systems.

  20. The Impact of One Florida Initiative on Florida's Public Law Schools: A Critical Race Theory Analysis

    Science.gov (United States)

    Hilton, Adriel A.; Gasman, Marybeth; Wood, J. Luke

    2013-01-01

    The purpose of this study is to examine the impact of the One Florida Initiative (OFI) on racial diversity in Florida's public law schools and legal profession using the lens of Critical Race Theory (CRT). This study seeks to determine what, if any, impact this event has had on recruitment, admissions, and enrollment of Florida's public schools of…

  1. Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory.

    Science.gov (United States)

    Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G

    2016-03-02

    Pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice-Ramsperger-Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional-potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.

  2. Managing the effects of endocrine disrupting chemicals in wastewater-impacted streams

    Science.gov (United States)

    Bradley, Paul M.; Kolpin, Dana W.

    2013-01-01

    A revolution in analytical instrumentation circa 1920 greatly improved the ability to characterize chemical substances. This analytical foundation resulted in an unprecedented explosion in the design and production of synthetic chemicals during and post-World War II. What is now often referred to as the 2nd Chemical Revolution has provided substantial societal benefits; with modern chemical design and manufacturing supporting dramatic advances in medicine, increased food production, and expanding gross domestic products at the national and global scales as well as improved health, longevity, and lifestyle convenience at the individual scale. Presently, the chemical industry is the largest manufacturing sector in the United States (U.S.) and the second largest in Europe and Japan, representing approximately 5% of the Gross Domestic Product (GDP) in each of these countries. At the turn of the 21st century, the chemical industry was estimated to be worth more than $1.6 trillion and to employ over 10 million people, globally. During the first half of the 20th century, the chemical sector expanded rapidly, the chemical industry enjoyed a generally positive status in society, and chemicals were widely appreciated as fundamental to individual and societal quality of life. Starting in the 1960s, however, the environmental costs associated with the chemical industry increasingly became the focus, due in part to the impact of books like “Silent Spring” and “Our Stolen Future” and to a number of highly publicized environmental disasters. Galvanizing chemical industry disasters included the 1976 dioxin leak north of Milan, Italy, the Love Canal evacuations in Niagara, New York beginning in 1978, and the Union Carbide leak in Bhopal, India in 1984. Understanding the environmental impact of synthetic compounds is essential to any informed assessment of net societal benefit, for the simple reason that any chemical substance that is in commercial production or use will

  3. Vegetation change impacts on soil organic carbon chemical composition in subtropical forests

    Science.gov (United States)

    Guo, Xiaoping; Meng, Miaojing; Zhang, Jinchi; Chen, Han Y. H.

    2016-07-01

    Changes in the chemical composition of soil organic carbon (SOC) might strongly affect the global carbon cycle as it controls the SOC decomposition rate. Vegetation change associated with long-term land use changes is known to strongly impact the chemical composition of SOC; however, data on the impacts of vegetation change following disturbance events of short durations and succession that occur frequently in forest ecosystems via diverse management objectives on SOC chemical composition are negligible. Here we examined the impacts of vegetation changes on the chemical composition of SOC by sampling soils of native broad-leaved forests, planted mixed broad-leaved and coniferous forests, and tea gardens in eastern China. We used nuclear magnetic resonance spectroscopy to quantify SOC chemical composition. We found that among all components of SOC chemical composition, alkyl carbon (C) and aryl C were more liable to change with vegetation than other SOC components. Soil pH was negatively correlated to the relative abundances of alkyl C and N-alkyl C, and Shannon’s index of overstory plant species was positively correlated to the relative abundances of phenolic C and aromaticity. Our results suggest that vegetation changes following short disturbance events and succession may strongly alter SOC chemical composition in forest ecosystems.

  4. The Impact of Electronic Media Violence: Scientific Theory and Research

    OpenAIRE

    Huesmann, L. Rowell

    2007-01-01

    Since the early 1960s research evidence has been accumulating that suggests that exposure to violence in television, movies, video games, cell phones, and on the internet increases the risk of violent behavior on the viewer’s part just as growing up in an environment filled with real violence increases the risk of them behaving violently. In the current review this research evidence is critically assessed, and the psychological theory that explains why exposure to violence has detrimental eff...

  5. The Ongoing Impact of Modular Localization on Particle Theory

    Science.gov (United States)

    Schroer, Bert

    2014-08-01

    Modular localization is the concise conceptual formulation of causal localization in the setting of local quantum physics. Unlike QM it does not refer to individual operators but rather to ensembles of observables which share the same localization region, as a result it explains the probabilistic aspects of QFT in terms of the impure KMS nature arising from the local restriction of the pure vacuum. Whereas it played no important role in the perturbation theory of low spin particles, it becomes indispensible for interactions which involve higher spin s≥1 fields, where is leads to the replacement of the operator (BRST) gauge theory setting in Krein space by a new formulation in terms of stringlocal fields in Hilbert space. The main purpose of this paper is to present new results which lead to a rethinking of important issues of the Standard Model concerning massive gauge theories and the Higgs mechanism. We place these new findings into the broader context of ongoing conceptual changes within QFT which already led to new nonperturbative constructions of models of integrable QFTs. It is also pointed out that modular localization does not support ideas coming from string theory, as extra dimensions and Kaluza-Klein dimensional reductions outside quasiclassical approximations. Apart from hologarphic projections on null-surfaces, holograhic relations between QFT in different spacetime dimensions violate the causal completeness property, this includes in particular the Maldacena conjecture. Last not least, modular localization sheds light onto unsolved problems from QFT's distant past since it reveals that the Einstein-Jordan conundrum is really an early harbinger of the Unruh effect.

  6. The ongoing impact of modular localization on particle theory

    CERN Document Server

    Schroer, Bert

    2014-01-01

    Modular localization is the concise conceptual formulation of causal localization in the setting of local quantum physics. Unlike QM it does not refer to individual operators but rather to ensembles of observables which share the same localization region, as a result it explains the probabilistic aspects of QFT in terms of the impure KMS nature arising from the local restriction of the pure vacuum. Whereas it played no important role in the perturbation theory of low spin particles, it becomes indispensible for interactions which involve higher spin s fields, where is leads to the replacement of the operator (BRST) gauge theory setting in Krein space by a new formulation in terms of stringlocal fields in Hilbert space. The main purpose of this paper is to present new results which lead to a rethinking of important issues of the Standard Model concerning massive gauge theories and the Higgs mechanism. We place these new findings into the broader context of ongoing conceptual changes within QFT which already le...

  7. A Collective Impact Ionization Theory of Lock-On

    Energy Technology Data Exchange (ETDEWEB)

    HJALMARSON, HAROLD P.; KAMBOUR, CHARLES; KANG, SAMSOO; LOUBRIEL, GUILLERMO M.; MYLES, CHARLES W.; WAKE, DOUGLAS RAYMON; ZUTAVERN, FRED J.

    1999-09-02

    PhotoConductive semiconductor switches (PCSS's), such as optically-triggered GaAs switches, have been developed for a variety of applications. Such switches exhibit unique properties associated with lock-on, a phenomenon associated with bistable switching. In this paper lock-on is explained in terms of collective impact ionization.

  8. Theory and Practice of Transboundary Environmental Impact Assessment

    NARCIS (Netherlands)

    Bastmeijer, C.J.; Koivurova, T.

    2008-01-01

    Environmental Impact Assessment (EIA) is a well-established instrument of environmental law and policy that aims to ensure that potential adverse environmental effects of human activities are assessed before decisions on such activities are made. The instrument is increasingly being applied in respe

  9. Control of environmental impact with modern chemical technology

    Science.gov (United States)

    Hocking, Martin B.

    1986-03-01

    Here are assembled representative excerpts from a new text in applied chemistry. They illustrate the well-referenced treatment of industrial processes that are here considered with their related emission control problems and solutions. A brief account of general aspects of the industry is followed by surveys of the significance and technical aspects of air and water pollution chemistry. Consideration is given to emission avoidance or containment, waste treatment, and waste disposal options as they relate to both of these environmental areas. Details of salt recovery and the products of brine electrolysis plus environmental aspects of these operations are treated as examples of some of the processes discussed. Also covered are fertilizer constituent preparation, formulation, and use with consideration of the large-scale effects of each of these activities. Detailed reference is made to the chemical technology and emission control aspects of the pulp and paper industry and refinery operations. Throughout, integral process changes and waste recycling practices are directly related to emission control aspects of each process in a way to be useful to the student and professional alike. These excerpts are extracted from one of the first, single volume accounts to take this unified approach to the subject.

  10. Volumetric analysis. Theory and practice of titrations with chemical and physical indications. 17. ed.; Massanalyse. Theorie und Praxis der Titrationen mit chemischen und physikalischen Indikationen

    Energy Technology Data Exchange (ETDEWEB)

    Schulze, Gerhard [Technische Univ. Berlin (Germany). Inst. fuer Chemie; Simon, Juergen [Freie Univ. Berlin (Germany). Inst. fuer Chemie

    2009-07-01

    This standard work of analytical chemistry outlines the fundamentals of volumetry, from theory to important apparative features to practical applications in the laboratory. All kinds of titrations are discussed in detail, and concrete examples are presented (analyses with chemical or physical end point identification). [German] Dieses Standardwerk der analytischen Chemie behandelt die Grundlagen der Massanalyse - von der Theorie und wichtigen Apparaten zu praktischen Anwendungen im Labor. Alle Titrationsarten werden ausfuehrlich und anhand von konkreten Beispielen behandelt (Massanalysen mit chemischer oder physikalischer Endpunktbestimmung).

  11. The Impact of Labov's Contribution to general Linguistic Theory

    DEFF Research Database (Denmark)

    Gregersen, Frans; Cornips, Leonie

    2016-01-01

    century which is Chomskyan theoretical linguistics, i.e. as either a supplement or an alternative. Variation at the level of closely related languages, at the level of the language community, and at the level of the individual, have all been treated by Chomskyans under various headings, thus giving...... evidence that empirical results stemming from variationist sociolinguistics cannot be ignored. However, the treatment has not led to an integration of variation into Chomskyan theory, nor could it. In the final section we outline what a Labovian materialist alternative to Chomskyan idealism could be. We...

  12. Impact constraints on the environment for chemical evolution and the continuity of life

    Science.gov (United States)

    Oberbeck, Verne R.; Fogleman, Guy

    1990-03-01

    The Moon and the Earth were bombarded heavily by planetesimals and asteroids that were capable of interfering with chemical evolution and the origin of life. In this paper, we explore the frequency of giant terrestrial impacts able to stop prebiotic chemistry in the probable regions of chemical evolution. The limited time available between impacts disruptive to prebiotic chemistry at the time of the oldest evidence of life suggests the need for a rapid process for chemical evolution of life. The classical hypothesis for the origin of life through the slow accumulation of prebiotic reactants in the primordial soup in the entire ocean may not be consistent with constraints imposed by the impact history of Earth. On the other hand, rapid chemical evolution in cloud systems and lakes or other shallow evaporating water bodies would have been possible because reactants could have been concentrated and polymerized rapidly in this environment. Thus, life probably could have originated near the surface between frequent surface sterilizing impacts. There may not have been continuity of life depending on sunlight because there is evidence that life, existing as early as 3.8 Gyr ago, may have been destroyed by giant impacts. The first such organisms on Earth where probably not the ancestors of present life.

  13. Low temperature impact strength of heavy section ductile iron castings: effects of microstructure and chemical composition

    Directory of Open Access Journals (Sweden)

    C. Labrecque

    2011-02-01

    Full Text Available A foundry research project has been recently initiated at RTIT in order to better understand the fabrication of as-cast heavy section DI parts meeting high impact energy requirements at low temperatures. The experimental castings have the following dimensions 180 mm x 180 mm x 190 mm. The achieved as-cast Charpy impact strengths were as follows: 17 J (RT, 16 J (-20°C and 11 J (-40°C. The foundry process, the chemical composition and the microstructure of this experimental casting are compared to the ones of various examples in order to show the detrimental effects of residual elements, microshrinkage and microcarbide on the impact properties. Finally, quality index empirical models (based on casting chemical compositions are used to analyse the impact tests results. This paper illustrates that an adequate nodule count can contribute to reducing the detrimental effects of the residual elements and microsegregation.

  14. The Impact of the chemical Propulsion on the Ozone Layer

    Science.gov (United States)

    Alexeyev, Yu. S.; Serbin, V. V.; Fomin, S. P.; Petlyak, O. G.

    The space activity is considered in the investigation real trend changes of total column ozone amounts (TCO). In combustion gas of all propulsion systems, especially solid ones, there are main ozone destroyers - Cl, NOx, OH, condensed particles Al2O3 etc. During every launch several tons such substances are practically immediately going into the atmosphere on 20-30 km altitude (i.e. layer with maximum ozone concentration) inaccessible for other ozone destroyers. The determination real consequences interaction between combustion gas and stratospheric ozone is the urgent problem of the practical astronautics. The analytical estimates for atmospheric ozone destroyed in a rocket plume are made more then 20 years. The results very differ even for the same rocket types and prognoses vary from extremely pessimistic to restrained optimistic ones. Such divergence is a result, first of all, high chemical kinetics calculations sensitivity to the rate constants values varying more then several times for the numerous reactions taking into account, initial data for a rocket plume, initial data for the atmosphere performance etc. The wide known comparisons the calculated results with the real TCO change above the space-vehicle launching sites are absent till now despite the regular TCO space monitoring is conducted since 1978 year. In the article the analyses of the spline-interpolation total ozone mapping spectrometer (TOMS) measurements [1,2] is presented. We have examined 773 launches space rockets ARIAN, CZ, DELTA, PROTON, SHUTTLE, TITAN, ZENIT families was made for period since 1978 until 2001 year. For every launch the ozone level maps for regions corresponding to 10o latitude on 20o longitude during 7 days elapsed time have been built. For ~30% launches we have exposed the areas with TCO decreased on 15-20 Dobson units. The areas have shape either "spots" with 200-300km diameter or "stripes" 200-300km width parallel to plume. Such local ozone "holes" appear in 1-2 days

  15. The impact of chemical pollution on the resilience of soils under multiple stresses: A conceptual framework for future research.

    Science.gov (United States)

    Schaeffer, Andreas; Amelung, Wulf; Hollert, Henner; Kaestner, Matthias; Kandeler, Ellen; Kruse, Jens; Miltner, Anja; Ottermanns, Richard; Pagel, Holger; Peth, Stephan; Poll, Christian; Rambold, Gerhard; Schloter, Michael; Schulz, Stefanie; Streck, Thilo; Roß-Nickoll, Martina

    2016-10-15

    Soils are faced with man-made chemical stress factors, such as the input of organic or metal-containing pesticides, in combination with non-chemical stressors like soil compaction and natural disturbance like drought. Although multiple stress factors are typically co-occurring in soil ecosystems, research in soil sciences on this aspect is limited and focuses mostly on single structural or functional endpoints. A mechanistic understanding of the reaction of soils to multiple stressors is currently lacking. Based on a review of resilience theory, we introduce a new concept for research on the ability of polluted soil (xenobiotics or other chemical pollutants as one stressor) to resist further natural or anthropogenic stress and to retain its functions and structure. There is strong indication that pollution as a primary stressor will change the system reaction of soil, i.e., its resilience, stability and resistance. It can be expected that pollution affects the physiological adaption of organisms and the functional redundancy of the soil to further stress. We hypothesize that the recovery of organisms and chemical-physical properties after impact of a follow-up stressor is faster in polluted soil than in non-polluted soil, i.e., polluted soil has a higher dynamical stability (dynamical stability=1/recovery time), whereas resilience of the contaminated soil is lower compared to that of not or less contaminated soil. Thus, a polluted soil might be more prone to change into another system regime after occurrence of further stress. We highlight this issue by compiling the literature exemplarily for the effects of Cu contamination and compaction on soil functions and structure. We propose to intensify research on effects of combined stresses involving a multidisciplinary team of experts and provide suggestions for corresponding experiments. Our concept offers thus a framework for system level analysis of soils paving the way to enhance ecological theory.

  16. The Impact of theory and simulation on tokomak experiments

    Institute of Scientific and Technical Information of China (English)

    H. R. Wilson; T.S. Hahm; F. Zonca

    2007-01-01

    @@ In this section, we consider how theory and simulation have influenced tokamak experiments. Over the years, there have been numerous examples, and it is not possible to review all of them in this section. Instead, we have identified a number of areas that raise key research issues for ITER: either for its performance, or for its structural integrity. Although the review is not exhaustive, it does provide an illustration of how the theoretical physics community helps to shape and guide the experimental programmes on the world's tokamaks. We have listed a number of important references. Again, it is not possible to include all references, but we have aimed to construct a representative list which will provide access to the wider literature in these areas.

  17. The impact of electronic media violence: scientific theory and research.

    Science.gov (United States)

    Huesmann, L Rowell

    2007-12-01

    Since the early 1960s, research evidence has been accumulating that suggests that exposure to violence in television, movies, video games, cell phones, and on the Internet increases the risk of violent behavior on the viewer's part, just as growing up in an environment filled with real violence increases the risk of them behaving violently. In the current review this research evidence is critically assessed and the psychological theory that explains why exposure to violence has detrimental effects for both the short and long-term is elaborated. Finally the size of the "media violence effect" is compared with some other well-known threats to society to estimate how important a threat it should be considered.

  18. Online Data Resources in Chemical Engineering Education: Impact of the Uncertainty Concept for Thermophysical Properties

    Science.gov (United States)

    Kim, Sun Hyung; Kang, Jeong Won; Kroenlein, Kenneth; Magee, Joseph W.; Diky, Vladimir; Muzny, Chris D.; Kazakov, Andrei F.; Chirico, Robert D.; Frenkel, Michael

    2013-01-01

    We review the concept of uncertainty for thermophysical properties and its critical impact for engineering applications in the core courses of chemical engineering education. To facilitate the translation of developments to engineering education, we employ NIST Web Thermo Tables to furnish properties data with their associated expanded…

  19. Exploring the Impact of Argumentation on Pre-Service Science Teachers' Conceptual Understanding of Chemical Equilibrium

    Science.gov (United States)

    Aydeniz, Mehmet; Dogan, Alev

    2016-01-01

    This study examines the impact of argumentation on pre-service science teachers' (PST) conceptual understanding of chemical equilibrium. The sample consisted of 57 first-year PSTs enrolled in a teacher education program in Turkey. Thirty two of the 57 PSTs who participated in this study were in the experimental group and 25 in the control group.…

  20. Legacy of a Chemical Factory Site: Contaminated Groundwater Impacts Stream Macroinvertebrates

    DEFF Research Database (Denmark)

    Rasmussen, Jes J.; McKnight, Ursula S.; Sonne, Anne Thobo

    2016-01-01

    Legislative and managing entities of EU member states face a comprehensive task because the chemical and ecological impacts of contaminated sites on surface waters must be assessed. The ecological assessment is further complicated by the low availability or, in some cases, absence of ecotoxicity ...

  1. Impact of supersonic and subsonic aircraft on ozone: Including heterogeneous chemical reaction mechanisms

    Science.gov (United States)

    Kinnison, Douglas E.; Wuebbles, Donald J.

    1994-01-01

    Preliminary calculations suggest that heterogeneous reactions are important in calculating the impact on ozone from emissions of trace gases from aircraft fleets. In this study, three heterogeneous chemical processes that occur on background sulfuric acid aerosols are included and their effects on O3, NO(x), Cl(x), HCl, N2O5, ClONO2 are calculated.

  2. Building a model based on scientific consensus for Life Cycle Impact Assessment of chemicals:

    DEFF Research Database (Denmark)

    Hauschild, Michael Zwicky; Huijbregts, Mark; Jolliet, Olivier

    2008-01-01

    Achieving consensus among scientists is often a challenge - particularly in model development. In this article we describe a recent scientific consensus-building process for Life Cycle Impact Assessment (LCIA) models applied to chemical emissions - including the strategy, execution, and results...

  3. The impact of renormalization group theory on magnetism

    Science.gov (United States)

    Köbler, U.; Hoser, A.

    2007-11-01

    The basic issues of renormalization group (RG) theory, i.e. universality, crossover phenomena, relevant interactions etc. are verified experimentally on magnetic materials. Universality is demonstrated on account of the saturation of the magnetic order parameter for T ↦ 0. Universal means that the deviations with respect to saturation at T = 0 can perfectly be described by a power function of absolute temperature with an exponent ɛ that is independent of spin structure and lattice symmetry. Normally the Tɛ function holds up to ~0.85Tc where crossover to the critical power function occurs. Universality for T ↦ 0 cannot be explained on the basis of the material specific magnon dispersions that are due to atomistic symmetry. Instead, continuous dynamic symmetry has to be assumed. The quasi particles of the continuous symmetry can be described by plane waves and have linear dispersion in all solids. This then explains universality. However, those quasi particles cannot be observed using inelastic neutron scattering. The principle of relevance is demonstrated using the competition between crystal field interaction and exchange interaction as an example. If the ratio of crystal field interaction to exchange interaction is below some threshold value the local crystal field is not relevant under the continuous symmetry of the ordered state and the saturation moment of the free ion is observed for T ↦ 0. Crossover phenomena either between different exponents or between discrete changes of the pre-factor of the Tɛ function are demonstrated for the spontaneous magnetization and for the heat capacity.

  4. A general theory of impacts and mass extinctions, and the consequences of large-body impact on the Earth

    Science.gov (United States)

    Rampino, M. R.

    1994-01-01

    The theory that large-body impacts are the primary cause of mass extinctions of life on the Earth now has a sound theoretical and observational foundation. A convergence of evidence suggests that the biosphere may be a sensitive detector of large impact events, which result in the recorded global mass extinction pulses. The astronomically observed flux of asteroids and comets in the neighborhood of the Earth, and the threshold impact size calculated to produce a global environment catastrophe, can be used to predict a time history of large impact events and related mass extinctions of life that agrees well with the record of approx. 24 extinction events in the last 540 m.y.

  5. Chemical Footprint Method for Improved Communication of Freshwater Ecotoxicity Impacts in the Context of Ecological Limits

    DEFF Research Database (Denmark)

    Bjørn, Anders; Diamond, Miriam; Birkved, Morten

    2014-01-01

    The ecological footprint method has been successful in communicating environmental impacts of anthropogenic activities in the context of ecological limits. We introduce a chemical footprint method that expresses ecotoxicity impacts from anthropogenic chemical emissions as the dilution needed...... to avoid freshwater ecosystem damage. The indicator is based on USEtox characterization factors with a modified toxicity reference point. Chemical footprint results can be compared to the actual dilution capacity within the geographic vicinity receiving the emissions to estimate whether its ecological...... limit has been exceeded and hence whether emissions can be expected to be environmentally sustainable. The footprint method was illustrated using two case studies. The first was all inventoried emissions from European countries and selected metropolitan areas in 2004, which indicated that the dilution...

  6. Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension.

    Science.gov (United States)

    Greene, Samuel M; Shan, Xiao; Clary, David C

    2016-06-28

    Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth potential derivatives along all vibrational degrees of freedom. However, the computational cost of FD SCTST scales unfavorably with system size, which prohibits its application to larger systems. In this study, the accuracy and efficiency of 1-D SCTST, in which only third and fourth derivatives along the reaction mode are used, are investigated in comparison to those of FD SCTST. Potential derivatives are obtained from numerical ab initio Hessian matrix calculations at the MP2/cc-pVTZ level of theory, and Richardson extrapolation is applied to improve the accuracy of these derivatives. Reaction barriers are calculated at the CCSD(T)/cc-pVTZ level. Results from FD SCTST agree with results from previous theoretical and experimental studies when Richardson extrapolation is applied. Results from our implementation of 1-D SCTST, which uses only 4 single-point MP2/cc-pVTZ energy calculations in addition to those for conventional TST, agree with FD results to within a factor of 5 at 250 K. This degree of agreement and the efficiency of the 1-D method suggest its potential as a means of approximating rate constants for systems too large for existing quantum scattering methods.

  7. Local and linear chemical reactivity response functions at finite temperature in density functional theory.

    Science.gov (United States)

    Franco-Pérez, Marco; Ayers, Paul W; Gázquez, José L; Vela, Alberto

    2015-12-28

    We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model.

  8. Density functional theory molecular modeling, chemical synthesis, and antimicrobial behaviour of selected benzimidazole derivatives

    Science.gov (United States)

    Marinescu, Maria; Tudorache, Diana Gabriela; Marton, George Iuliu; Zalaru, Christina-Marie; Popa, Marcela; Chifiriuc, Mariana-Carmen; Stavarache, Cristina-Elena; Constantinescu, Catalin

    2017-02-01

    Eco-friendly, one-pot, solvent-free synthesis of biologically active 2-substituted benzimidazoles is presented and discussed herein. Novel N-Mannich bases are synthesized from benzimidazoles, secondary amines and formaldehyde, and their structures are confirmed by 1H nuclear magnetic resonance (NMR), Fourier transform infrared (FTIR), and elemental analysis. All benzimidazole derivatives are evaluated by qualitative and quantitative methods against 9 bacterial strains. The largest microbicide and anti-biofilm effect is observed for the 2-(1-hydroxyethyl)-compounds. Density functional theory (DFT) modeling of the molecular structure and frontier molecular orbitals, i.e. highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO/LUMO), is accomplished by using the GAMESS 2012 software. Antimicrobial activity is correlated with the electronic parameters (chemical hardness, electronic chemical potential, global electrophilicity index), Mullikan atomic charges and geometric parameters of the benzimidazole compounds. The planarity of the compound, symmetry of the molecule, and the presence of a nucleophilic group, are advantages for a high antimicrobial activity. Finally, we briefly show that further accurate processing of such compounds into thin films and hybrid structures, e.g. by laser ablation matrix-assisted pulsed laser evaporation and/or laser-induced forward transfer, may indeed provide simple and environmental friendly, state-of-the-art solutions for antimicrobial coatings.

  9. Local and linear chemical reactivity response functions at finite temperature in density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Franco-Pérez, Marco, E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D.F. 09340 (Mexico); Ayers, Paul W., E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Gázquez, José L., E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D.F. 09340 (Mexico); Vela, Alberto, E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Departamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), Av. Instituto Politécnico Nacional 2508, México, D.F. 07360 (Mexico)

    2015-12-28

    We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model.

  10. Improving the Impact and Implementation of Disaster Education: Programs for Children Through Theory-Based Evaluation.

    Science.gov (United States)

    Johnson, Victoria A; Ronan, Kevin R; Johnston, David M; Peace, Robin

    2016-11-01

    A main weakness in the evaluation of disaster education programs for children is evaluators' propensity to judge program effectiveness based on changes in children's knowledge. Few studies have articulated an explicit program theory of how children's education would achieve desired outcomes and impacts related to disaster risk reduction in households and communities. This article describes the advantages of constructing program theory models for the purpose of evaluating disaster education programs for children. Following a review of some potential frameworks for program theory development, including the logic model, the program theory matrix, and the stage step model, the article provides working examples of these frameworks. The first example is the development of a program theory matrix used in an evaluation of ShakeOut, an earthquake drill practiced in two Washington State school districts. The model illustrates a theory of action; specifically, the effectiveness of school earthquake drills in preventing injuries and deaths during disasters. The second example is the development of a stage step model used for a process evaluation of What's the Plan Stan?, a voluntary teaching resource distributed to all New Zealand primary schools for curricular integration of disaster education. The model illustrates a theory of use; specifically, expanding the reach of disaster education for children through increased promotion of the resource. The process of developing the program theory models for the purpose of evaluation planning is discussed, as well as the advantages and shortcomings of the theory-based approaches.

  11. Dust as interstellar catalyst - II. How chemical desorption impacts the gas

    CERN Document Server

    Cazaux, S; Dulieu, F; Hocuk, S

    2015-01-01

    Context. Interstellar dust particles, which represent 1% of the total mass, are recognized to be very powerful interstellar catalysts in star-forming regions. The presence of dust can have a strong impact on the chemical composition of molecular clouds. While observations show that many species that formed onto dust grains populate the gas phase, the process that transforms solid state into gas phase remains unclear. Aims. The aim of this paper is to consider the chemical desorption process, i.e. the process that releases solid species into the gas phase, in astrochemical models. These models allow determining the chemical composition of star-forming environments with an accurate treatment of the solid-phase chemistry. Methods. In paper I we derived a formula based on experimental studies with which we quantified the efficiencies of the chemical desorption process. Here we extend these results to astrophysical conditions. Results. The simulations of astrophysical environments show that the abundances of gas-p...

  12. Occupational Health Impacts Due to Exposure to Organic Chemicals over an Entire Product Life Cycle.

    Science.gov (United States)

    Kijko, Gaël; Jolliet, Olivier; Margni, Manuele

    2016-12-06

    This article presents an innovative approach to include occupational exposures to organic chemicals in life cycle impact assessment (LCIA) by building on the characterization factors set out in Kijko et al. (2015) to calculate the potential impact of occupational exposure over the entire supply chain of product or service. Based on an economic input-output model and labor and economic data, the total impacts per dollar of production are provided for 430 commodity categories and range from 0.025 to 6.6 disability-adjusted life years (DALY) per million dollar of final economic demand. The approach is applied on a case study assessing human health impacts over the life cycle of a piece of office furniture. It illustrates how to combine monitoring data collected at the manufacturing facility and averaged sector specific data to model the entire supply chain. This paper makes the inclusion of occupational exposure to chemicals fully compatible with the LCA framework by including the supply chain of a given production process and will help industries focus on the leading causes of human health impacts and prevent impact shifting.

  13. Researching the Impact of Teacher Professional Development Programmes Based on Action Research, Constructivism, and Systems Theory

    Science.gov (United States)

    Zehetmeier, Stefan; Andreitz, Irina; Erlacher, Willibald; Rauch, Franz

    2015-01-01

    This paper deals with the topic of professional development programmes' impact. Concepts and ideas of action research, constructivism, and systems theory are used as a theoretical framework and are combined to describe and analyse an exemplary professional development programme in Austria. Empirical findings from both quantitative and qualitative…

  14. Impact of Child Maltreatment on Attachment and Social Rank Systems: Introducing an Integrated Theory.

    Science.gov (United States)

    Sloman, Leon; Taylor, Peter

    2016-04-01

    Child maltreatment is a prevalent societal problem that has been linked to a wide range of social, psychological, and emotional difficulties. Maltreatment impacts on two putative evolved psychobiological systems in particular, the attachment system and the social rank system. The maltreatment may disrupt the child's ability to form trusting and reassuring relationships and also creates a power imbalance where the child may feel powerless and ashamed. The aim of the current article is to outline an evolutionary theory for understanding the impact of child maltreatment, focusing on the interaction between the attachment and the social rank system. We provide a narrative review of the relevant literature relating to child maltreatment and these two theories. This research highlights how, in instances of maltreatment, these ordinarily adaptive systems may become maladaptive and contribute to psychopathology. We identify a number of novel hypotheses that can be drawn from this theory, providing a guide for future research. We finally explore how this theory provides a guide for the treatment of victims of child maltreatment. In conclusion, the integrated theory provides a framework for understanding and predicting the consequences of maltreatment, but further research is required to test several hypotheses made by this theory.

  15. Dynamic behavior of chemical reactivity indices in density functional theory: A Bohn-Oppenheimer quantum molecular dynamics study

    Indian Academy of Sciences (India)

    Shubin Liu

    2005-09-01

    Dynamic behaviors of chemical concepts in density functional theory such as frontier orbitals (HOMO/LUMO), chemical potential, hardness, and electrophilicity index have been investigated in this work in the context of Bohn-Oppenheimer quantum molecular dynamics in association with molecular conformation changes. Exemplary molecular systems like CH$^{+}_{5}$ , Cl- (H2O)30 and Ca2+ (H2O)15 are studied at 300 K in the gas phase, demonstrating that HOMO is more dynamic than LUMO, chemical potential and hardness often fluctuate concurrently. It is argued that DFT concepts and indices may serve as a good framework to understand molecular conformation changes as well as other dynamic phenomena.

  16. THE IMPACT OF REDUCED AGRICULTURAL CHEMICAL USE ON FOOD: A REVIEW OF THE LITERATURE FOR THE UNITED STATES

    OpenAIRE

    Senauer, Benjamin

    1993-01-01

    Concerns about food safety and environmental quality have increased in recent years. Consumers are particularly concerned about the health risks posed by pesticide residues in food and the environmental impact of agricultural chemicals. These concerns have stimulated a considerable amount of recent research to assess the effects of reduced agricultural chemical use. This paper focuses on the research in the United States which has examined the impact of reduced agricultural chemical use on fo...

  17. Perceived consequences of evolution: College students perceive negative personal and social impact in evolutionary theory

    Science.gov (United States)

    Brem, Sarah K.; Ranney, Michael; Schindel, Jennifer

    2003-03-01

    Evolutionary science has consequences for individuals and society, ranging from the way we interpret human behavior to our notions of spirituality and the purpose of our existence. Popular portrayals of evolution depict a paradoxical theory, a source of knowledge and human connections, but also a threat to our humanity and freedom. Using quantitative and qualitative methodology, we examined how college-educated adults (n = 135) from diverse ethnic and religious backgrounds perceive the impact of evolutionary theory on individuals and society. We identified a continuum of perspectives, ranging from strong creationist to strong evolutionist. Using the model of knowledge as an ecology (Demastes, Good, & Peebles, Science Education, 79, 637-666, 1995; Nardi & O'Day, Information ecologies: Using technology with heart, MIT Press, Cambridge, MA, 1999), we examined the relationships among participants' beliefs, their perceptions regarding the social and personal impact of evolutionary theory, their prior exposure to and knowledge of evolutionary theory, and their opinions regarding the teaching of evolution. Evolutionists and creationists differed in their prior exposure to evolutionary theory, and their opinions about some aspects of teaching, but showed striking similarities regarding perceived impact. All groups viewed the consequences of accepting evolutionary principles in a way that might be considered undesirable: increased selfishness and racism, decreased spirituality, and a decreased sense of purpose and self-determination. From a science education perspective, this one-sided interpretation is troublesome because it runs counter to the available evidence and theories in evolutionary science, and we consider ways of fostering more balanced presentation and appraisal of evolutionary theory.

  18. Correlation of 1H NMR Chemical Shift for Aqueous Solutions by Statistical Associating Fluid Theory Association Model

    Institute of Scientific and Technical Information of China (English)

    许波; 李浩然; 王从敏; 许映杰; 韩世钧

    2005-01-01

    1H NMR chemical shifts of binary aqueous mixtures of acylamide, alcohol, dimethyl sulphoxide (DMSO), and acetone are correlated by statistical associating fluid theory (SAFT) association model. The comparison between SAFT association model and Wilson equation shows that the former is better for dealing with aqueous solutions. Finally, the specialties of both models are discussed.

  19. Setting the most robust effluent level under severe uncertainty: application of information-gap decision theory to chemical management.

    Science.gov (United States)

    Yokomizo, Hiroyuki; Naito, Wataru; Tanaka, Yoshinari; Kamo, Masashi

    2013-11-01

    Decisions in ecological risk management for chemical substances must be made based on incomplete information due to uncertainties. To protect the ecosystems from the adverse effect of chemicals, a precautionary approach is often taken. The precautionary approach, which is based on conservative assumptions about the risks of chemical substances, can be applied selecting management models and data. This approach can lead to an adequate margin of safety for ecosystems by reducing exposure to harmful substances, either by reducing the use of target chemicals or putting in place strict water quality criteria. However, the reduction of chemical use or effluent concentrations typically entails a financial burden. The cost effectiveness of the precautionary approach may be small. Hence, we need to develop a formulaic methodology in chemical risk management that can sufficiently protect ecosystems in a cost-effective way, even when we do not have sufficient information for chemical management. Information-gap decision theory can provide the formulaic methodology. Information-gap decision theory determines which action is the most robust to uncertainty by guaranteeing an acceptable outcome under the largest degree of uncertainty without requiring information about the extent of parameter uncertainty at the outset. In this paper, we illustrate the application of information-gap decision theory to derive a framework for setting effluent limits of pollutants for point sources under uncertainty. Our application incorporates a cost for reduction in pollutant emission and a cost to wildlife species affected by the pollutant. Our framework enables us to settle upon actions to deal with severe uncertainty in ecological risk management of chemicals.

  20. Activity theory as a tool to address the problem of chemistry's lack of relevance in secondary school chemical education

    Science.gov (United States)

    van Aalsvoort, Joke

    In a previous article, the problem of chemistry's lack of relevance in secondary chemical education was analysed using logical positivism as a tool. This article starts with the hypothesis that the problem can be addressed by means of activity theory, one of the important theories within the sociocultural school. The reason for this expectation is that, while logical positivism creates a divide between science and society, activity theory offers a model of society in which science and society are related. With the use of this model, a new course for grade nine has been constructed. This results in a confirmation of the hypothesis, at least at a theoretical level. A comparison with the Salters' approach is made in order to demonstrate the relative merits of a mediated way of dealing with the problem of the lack of relevance of chemistry in chemical education.

  1. Review of the toxicity of chemical mixtures: Theory, policy, and regulatory practice.

    Science.gov (United States)

    McCarty, L S; Borgert, C J

    2006-07-01

    An analysis of current mixture theory, policy, and practice was conducted by examining standard reference texts, regulatory guidance documents, and journal articles. Although this literature contains useful theoretical concepts, clear definitions of most terminology, and well developed protocols for study design and statistical analysis, no general theoretical basis for the mechanisms and interactions of mixture toxicity could be discerned. There is also a poor understanding of the relationship between exposure-based and internal received dose metrics. This confounds data interpretation and limits reliable determinations of the nature and extent of additivity. The absence of any generally accepted classification scheme for either modes/mechanisms of toxic action or of mechanisms of toxicity interactions is problematic as it produces a cycle in which research and policy are interdependent and mutually limiting. Current regulatory guidance depends heavily on determination of toxicological similarity concluded from the presence of a few prominent constituents, assumed from a common toxicological effect, or presumed from an alleged similar toxic mode/mechanism. Additivity, or the lack of it, is largely based on extrapolation of existing knowledge for single chemicals in this context. Thus, regulatory risk assessment protocols lack authoritative theoretical underpinnings, creating substantial uncertainty. Development of comprehensive classification schemes for modes/mechanisms of toxic action and mechanisms of interaction is needed to ensure a sound theoretical foundation for mixture-related regulatory activity and provide a firm basis for iterative hypothesis development and experimental testing.

  2. Random matrix theory of unquenched two-colour QCD with nonzero chemical potential

    CERN Document Server

    Akemann, G; Phillips, M J; Wettig, T

    2010-01-01

    We solve a random two-matrix model with two real asymmetric matrices whose primary purpose is to describe certain aspects of quantum chromodynamics with two colours and dynamical fermions at nonzero quark chemical potential mu. In this symmetry class the determinant of the Dirac operator is real but not necessarily positive. Despite this sign problem the unquenched matrix model remains completely solvable and provides detailed predictions for the Dirac operator spectrum in two different physical scenarios/limits: (i) the epsilon-regime of chiral perturbation theory at small mu, where mu^2 multiplied by the volume remains fixed in the infinite-volume limit and (ii) the high-density regime where a BCS gap is formed and mu is unscaled. We give explicit examples for the complex, real, and imaginary eigenvalue densities including Nf=2 non-degenerate flavours. Whilst the limit of two degenerate masses has no sign problem and can be tested with standard lattice techniques, we analyse the severity of the sign problem...

  3. Chemical reactions induced by high-velocity molecular impacts: challenges for closed-source mass spectrometry

    Science.gov (United States)

    Austin, Daniel

    2016-07-01

    Analysis of upper atmosphere composition using closed-source neutral mass spectrometers (e.g., Cassini INMS, MAVEN NGIMS) is subject to error due to chemical reactions caused by the high-velocity impacts of neutral molecules on the source surfaces. In addition to species traditionally considered "surface reactive" (e.g., O, N) it is likely that many or all impacting molecules are vibrationally excited to the point that chemical changes can occur. Dissociation, fragmentation, formation of radicals and ions, and other reactions likely obscure analysis of the native atmospheric composition, particularly of organic compounds. Existing techniques are not capable of recreating the relevant impact chemistry in the lab. We report on the development of a new capability allowing reactions of high-velocity neutrals impacting surfaces to be characterized directly. Molecules introduced into a vacuum chamber are impacted at several km/s by the surface of a high-speed rotor. These molecules subsequently impact multiple times on other surfaces within the vacuum chamber until they are thermalized, after which they are cryogenically collected and analyzed. Reaction pathways and thermodynamics for volatile compounds are then determined. We will present current results on this project, including data from low- and mid-range velocity experiments. This type of information is critical to clarify prior flight results and plan for future missions. Finally, we present a new type of inlet intended to significantly reduce fragmentation for impact velocities typical of a fly-by mission. Theoretical analysis indicates that this new inlet may reduce fragmentation by more than an order of magnitude for any encounter velocity.

  4. A Theory for Market Impact: How Order Flow Affects Stock Price

    CERN Document Server

    Gerig, Austin

    2007-01-01

    It is known that the impact of transactions on stock price (market impact) is a concave function of the size of the order, but there exists little quantitative theory that suggests why this is so. I develop a quantitative theory for the market impact of hidden orders (orders that reflect the true intention of buying and selling) that matches the empirically measured result and that reproduces some of the non-trivial and universal properties of stock returns (returns are percent changes in stock price). The theory is based on a simple premise, that the stock market can be modeled in a mechanical way - as a device that translates order flow into an uncorrelated price stream. Given that order flow is highly autocorrelated, this premise requires that market impact (1) depends on past order flow and (2) is asymmetric for buying and selling. I derive the specific form for the dependence in (1) by assuming that current liquidity responds to information about all currently active hidden orders (liquidity is a measure...

  5. Impact of temperature and humidity on chemical and sensory emissions from building materials.

    Science.gov (United States)

    Fang, L; Clausen, G; Fanger, P O

    1999-09-01

    The chemical and sensory emissions from five building materials (carpet, polyvinyl chloride (PVC) flooring, sealant, floor varnish and wall paint) were tested under different combinations of temperature and relative humidity in the ranges 18-28 degrees C and 30-70% relative humidity (RH). The experiment was performed in a climate chamber where a specially designed test system was built to study emissions from the five materials. The test system could provide different temperatures and humidities of air around the materials, while the air, after being polluted by the emissions from the materials, could be reconditioned to 23 degrees C and 50% RH for sensory assessments. The experiment was designed to separate the direct impact of temperature and humidity on perception from the impact on sensory emission. The study found little influence of temperature on the emissions from the five materials whether expressed in chemical or sensory terms. The effect of humidity was found to be significant only for the waterborne materials--floor varnish and wall paint. Compared with the direct impact of temperature and humidity on the perception of air quality, the impact of temperature and humidity on sensory emissions from the building materials has a secondary influence on perceived air quality.

  6. The impact of Einsteinian relativity and quantum physics theories on conceptualizations of the self in psychology

    Science.gov (United States)

    Rechberger, Elke Ruth

    1999-11-01

    Prior to the 1600s c.e., the church was the final authority for theories about the universe and humanity's role within it. However, when the mathematical theories put forth by scientists such as Copernicus and Galileo refuted traditional theological explanations about the cosmos, a shift to science as the premiere authority for theories was established, a tradition which continues to this day. In the following century, the work of Newton set forth a theory of the universe operating as a machine, where all things were potentially knowable, measurable, and predictable. His mechanistic hypotheses helped substantiate a corollary philosophy known as modernism. In the early 1900s, Einstein's theories about light and relativity began to indicate a universe significantly less absolute. His work set the stage for the development of quantum physics theories, whose hallmarks are probability, uncertainty, and complementarity. Quantum physics theories helped substantiate the philosophy known as postmodernism, where truth is nonexistent, reality is a subjectively constructed phenomenon, and the concept of an individual self is considered an illusion. Given that developments in physics have had profound impact across academic disciplines, including psychology, this study examine the effect of major revolutions in physics to corollary developments in theories about the self in psychology. It is the assertion of this work that modernist conceptualization of the self is one that is highly individualistic and defined in mechanistic terms, whereas the postmodern conceptualization of the self is significantly more socially constructed and has more interpersonally fluid, amorphous boundaries. Implications for conceptualizations of the self from either the modern or postmodern paradigm are discussed, as well as suggestions for future theory development.

  7. Comparison of toxicological impacts of integrated and chemical pest management in Mediterranean greenhouses.

    Science.gov (United States)

    Antón, A; Castells, F; Montero, J I; Huijbregts, M

    2004-02-01

    The goal of this paper is to assess the relative impacts of pest-control methods in greenhouses, based on current LCA tools. As a case study, the relative impacts of two tomato production methods, chemical pest management (CPM) and integrated pest management (IPM), are assessed. The amount of the active ingredients applied, the fate of the ingredients in the various greenhouse and environmental compartments, the human exposure routes via the various compartments and the inherent toxicity of the ingredients were taken into account in the relative impact calculations. To assess the importance of model selection in the assessment, pesticide-specific fate and exposure factors for humans and aquatic and terrestrial ecosystems, used to aggregate pesticide emissions, were calculated with two different models: (1) the USES-LCA model, adapted in order to calculate the pesticide transfer from greenhouse air and soil to fruits, and (2) the empirical model critical surface time (CST). Impact scores have in general shown a higher level of potential contamination in greenhouses treated with CPM compared to IPM (a factor of 1.4 to 2.3). Relative impacts have been shown highly dependent on the selection of specific pesticides and crop stage development at the moment of pesticide application. This means that both CPM and IPM could be improved by a careful selection of pesticides. In order to improve the relative impact calculations, future research in pesticide transfer to food will be necessary.

  8. The top 50 commodity chemicals: Impact of catalytic process limitations on energy, environment, and economics

    Energy Technology Data Exchange (ETDEWEB)

    Tonkovich, A.L.Y.; Gerber, M.A.

    1995-08-01

    The production processes for the top 50 U.S. commodity chemicals waste energy, generate unwanted byproducts, and require more than a stoichiometric amount of feedstocks. Pacific Northwest Laboratory has quantified this impact on energy, environment, and economics for the catalytically produced commodity chemicals. An excess of 0.83 quads of energy per year in combined process and feedstock energy is required. The major component, approximately 54%, results from low per-pass yields and the subsequent separation and recycle of unreacted feedstocks. Furthermore, the production processes, either directly or through downstream waste treatment steps, release more than 20 billion pounds of carbon dioxide per year to the environment. The cost of the wasted feedstock exceeds 2 billion dollars per year. Process limitations resulting from unselective catalysis and unfavorable reaction thermodynamic constraints are the major contributors to this waste. Advanced process concepts that address these problems in an integrated manner are needed to improve process efficiency, which would reduce energy and raw material consumption, and the generation of unwanted byproducts. Many commodity chemicals are used to produce large volume polymer products. Of the energy and feedstock wasted during the production of the commodity chemicals, nearly one-third and one-half, respectively, represents chemicals used as polymer precursors. Approximately 38% of the carbon dioxide emissions are generated producing polymer feedstocks.

  9. Bader’s Theory of Atoms in Molecules (AIM) and its Applications to Chemical Bonding

    Indian Academy of Sciences (India)

    P SHYAM VINOD KUMAR; V RAGHAVENDRA; V SUBRAMANIAN

    2016-10-01

    In this perspective article, the basic theory and applications of the “Quantum Theory of Atoms in Molecules” have been presented with examples from different categories of weak and hydrogen bonded molecular systems.

  10. Impact of fluid-rock chemical interactions on tracer transport in fractured rocks.

    Science.gov (United States)

    Mukhopadhyay, Sumit; Liu, H-H; Spycher, N; Kennedy, B M

    2013-11-01

    In this paper, we investigate the impact of chemical interactions, in the form of mineral precipitation and dissolution reactions, on tracer transport in fractured rocks. When a tracer is introduced in fractured rocks, it moves through the fracture primarily by advection and it also enters the stagnant water of the surrounding rock matrix through diffusion. Inside the porous rock matrix, the tracer chemically interacts with the solid materials of the rock, where it can precipitate depending on the local equilibrium conditions. Alternatively, it can be dissolved from the solid phase of the rock matrix into the matrix pore water, diffuse into the flowing fluids of the fracture and is advected out of it. We show that such chemical interactions between the fluid and solid phases have significant impact on tracer transport in fractured rocks. We invoke the dual-porosity conceptualization to represent the fractured rocks and develop a semi-analytical solution to describe the transient transport of tracers in interacting fluid-rock systems. To test the accuracy and stability of the semi-analytical solution, we compare it with simulation results obtained with the TOUGHREACT simulator. We observe that, in a chemically interacting system, the tracer breakthrough curve exhibits a pseudo-steady state, where the tracer concentration remains more or less constant over a finite period of time. Such a pseudo-steady condition is not observed in a non-reactive fluid-rock system. We show that the duration of the pseudo-state depends on the physical and chemical parameters of the system, and can be exploited to extract information about the fractured rock system, such as the fracture spacing and fracture-matrix interface area.

  11. Chemical footprint method for improved communication of freshwater ecotoxicity impacts in the context of ecological limits.

    Science.gov (United States)

    Bjørn, Anders; Diamond, Miriam; Birkved, Morten; Hauschild, Michael Zwicky

    2014-11-18

    The ecological footprint method has been successful in communicating environmental impacts of anthropogenic activities in the context of ecological limits. We introduce a chemical footprint method that expresses ecotoxicity impacts from anthropogenic chemical emissions as the dilution needed to avoid freshwater ecosystem damage. The indicator is based on USEtox characterization factors with a modified toxicity reference point. Chemical footprint results can be compared to the actual dilution capacity within the geographic vicinity receiving the emissions to estimate whether its ecological limit has been exceeded and hence whether emissions can be expected to be environmentally sustainable. The footprint method was illustrated using two case studies. The first was all inventoried emissions from European countries and selected metropolitan areas in 2004, which indicated that the dilution capacity was likely exceeded for most European countries and all landlocked metropolitan areas. The second case study indicated that peak application of pesticides alone was likely to exceed Denmark's freshwater dilution capacity in 1999-2011. The uncertainty assessment showed that better spatially differentiated fate factors would be useful and pointed out other major sources of uncertainty and some opportunities to reduce these.

  12. Life cycle impacts and benefits of a carbon nanotube-enabled chemical gas sensor.

    Science.gov (United States)

    Gilbertson, Leanne M; Busnaina, Ahmed A; Isaacs, Jacqueline A; Zimmerman, Julie B; Eckelman, Matthew J

    2014-10-07

    As for any emerging technology, it is critical to assess potential life cycle impacts prior to widespread adoption to prevent future unintended consequences. The subject of this life cycle study is a carbon nanotube-enabled chemical gas sensor, which is a highly complex, low nanomaterial-concentration application with the potential to impart significant human health benefits upon implementation. Thus, the net lifecycle trade-offs are quantified using an impact-benefit ratio (IBR) approach proposed herein, where an IBR < 1 indicates that the downstream benefits outweigh the upstream impacts. The cradle-to-gate assessment results indicate that the midpoint impacts associated with producing CNTs are marginal compared with those associated with the other manufacturing stages. The cumulative upstream impacts are further aggregated to units of disability-adjusted life years (DALYs) using ReCiPe end point analysis method and quantitatively compared with the potential downstream DALY benefits, as lives saved, during the use phase. The approach presented in this study provides a guiding framework and quantitative method intended to encourage the development of nanoenabled products that have the potential to realize a net environmental, health, or societal benefit.

  13. Individual complex Dirac eigenvalue distributions from random matrix theory and comparison to quenched lattice QCD with a quark chemical potential.

    Science.gov (United States)

    Akemann, G; Bloch, J; Shifrin, L; Wettig, T

    2008-01-25

    We analyze how individual eigenvalues of the QCD Dirac operator at nonzero quark chemical potential are distributed in the complex plane. Exact and approximate analytical results for both quenched and unquenched distributions are derived from non-Hermitian random matrix theory. When comparing these to quenched lattice QCD spectra close to the origin, excellent agreement is found for zero and nonzero topology at several values of the quark chemical potential. Our analytical results are also applicable to other physical systems in the same symmetry class.

  14. Estimated Energy Savings and Financial Impacts of Nanomaterials by Design on Selected Applications in the Chemical Industry

    Energy Technology Data Exchange (ETDEWEB)

    Thayer, Gary R. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Roach, J. Fred [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Dauelsberg, Lori [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2006-03-01

    This study provides a preliminary analysis of the potential impact that nanotechnology could have on energy efficiency, economic competitiveness, waste reduction, and productivity, in the chemical and related industries.

  15. The impact of chemical differentiation of white dwarfs on thermonuclear supernovae

    CERN Document Server

    Bravo, Eduardo; García-Berro, Enrique; Domínguez, Inmaculada

    2010-01-01

    Gravitational settling of 22Ne in cooling white dwarfs has been suggested to affect the outcome of thermonuclear supernovae. We investigate how the supernova energetics and nucleosynthesis are affected by this process. This is done using realistic chemical profiles obtained from state-of-the-art white dwarf cooling sequences. The cooling sequences provide a link between the white dwarf chemical structure and the age of the supernova progenitor system. The cooling sequence of a 1 M_sun white dwarf has been computed until freezing using an up-to-date stellar evolutionary code. Thereafter we have computed explosions of both Chandrasekhar mass and sub-Chandrasekhar mass white dwarfs, assuming spherical symmetry and neglecting convective mixing during the pre-supernova carbon simmering phase in order to maximize the effects of chemical separation. Neither gravitational settling of 22Ne nor chemical differentiation of 12C and 16O have an appreciable impact on the properties of Type Ia supernovae, unless there is a ...

  16. NSR&D FY15 Final Report. Modeling Mechanical, Thermal, and Chemical Effects of Impact

    Energy Technology Data Exchange (ETDEWEB)

    Long, Christopher Curtis [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Ma, Xia [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Zhang, Duan Zhong [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-11-02

    The main goal of this project is to develop a computer model that explains and predicts coupled mechanical, thermal and chemical responses of HE under impact and friction insults. The modeling effort is based on the LANL-developed CartaBlanca code, which is implemented with the dual domain material point (DDMP) method to calculate complex and coupled thermal, chemical and mechanical effects among fluids, solids and the transitions between the states. In FY 15, we have implemented the TEPLA material model for metal and performed preliminary can penetration simulation and begun to link with experiment. Currently, we are working on implementing a shock to detonation transition (SDT) model (SURF) and JWL equation of state.

  17. The impact of the chemical synthesis on the magnetic properties of intermetallic PdFe nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Castellanos-Rubio, I.; Insausti, M.; Muro, I. Gil de [Universidad del País Vasco, UPV/EHU, Dpto. de Química Inorgánica (Spain); Arias-Duque, D. Carolina; Hernández-Garrido, Juan Carlos [Universidad de Cadiz, Departamento de Ciencia de los Materiales e Ingeniería Metalúrgica y Química Inorgánica, Facultad de Ciencias (Spain); Rojo, T.; Lezama, L., E-mail: luis.lezama@ehu.es [Universidad del País Vasco, UPV/EHU, Dpto. de Química Inorgánica (Spain)

    2015-05-15

    Palladium-rich Iron nanoparticles in the 4–8 nm range have been produced by a combination of two methods: the thermal decomposition of organometallic precursors and the reduction of metallic salts by a polyol. Herein, it is shown how the details of the synthesis have a striking impact on the magnetic and morphological properties of the final products. In the synthesis of these bimetallic nanoparticles, the use of high reaction temperatures plays an essential role in attaining good chemical homogeneity, which has proved to have a key influence on the magnetic properties. Magnetic characterization has been performed by electron magnetic resonance and magnetization measurements, which have confirmed the superparamagnetic-like behavior at room temperature. No clear traces of magnetic polarization in palladium atoms have been detected. The combination of long-term stability and homogeneous chemical and magnetic properties makes these particles very suitable for a wide range of applications in nanotechnology.

  18. Advancing the theory and practice of impact assessment: Setting the research agenda

    Energy Technology Data Exchange (ETDEWEB)

    Pope, Jenny, E-mail: jenny@integral-sustainability.net [Integral Sustainability, PO Box 79, South Fremantle WA 6162 (Australia); School of Geo and Spatial Sciences, North-West University, Potchefstroom Campus, Private Bag X6001, Potchefstroom 2520 (South Africa); Curtin University Sustainability Policy Institute, GPO Box U1987, Perth WA 6845 (Australia); Bond, Alan, E-mail: alan.bond@uea.ac.uk [School of Geo and Spatial Sciences, North-West University, Potchefstroom Campus, Private Bag X6001, Potchefstroom 2520 (South Africa); School of Environmental Sciences, University of East Anglia, Norwich Research Park, Norwich, Norfolk NR4 7TJ (United Kingdom); Morrison-Saunders, Angus, E-mail: a.morrison-saunders@murdoch.edu.au [Integral Sustainability, PO Box 79, South Fremantle WA 6162 (Australia); School of Geo and Spatial Sciences, North-West University, Potchefstroom Campus, Private Bag X6001, Potchefstroom 2520 (South Africa); School of Environmental Science, Murdoch University, South St, Murdoch WA 6150 (Australia); Retief, Francois, E-mail: francois.retief@nwu.ac.za [School of Geo and Spatial Sciences, North-West University, Potchefstroom Campus, Private Bag X6001, Potchefstroom 2520 (South Africa)

    2013-07-15

    Impact assessment has been in place for over 40 years and is now practised in some form in all but two of the world's nations. In this paper we reflect on the state of the art of impact assessment theory and practice, focusing on six well-established forms: EIA, SEA, policy assessment, SIA, HIA and sustainability assessment. We note that although the fundamentals of impact assessment have their roots in the US National Environmental Policy Act 1969 (NEPA) each branch of the field is distinct in also drawing on other theoretical and conceptual bases that in turn shape the prevailing discourse in each case, generating increasing degrees of specialisation within each sub-field. Against this backdrop, we consider the strengths and weaknesses of collective impact assessment practice, concluding that although there are substantial strengths, the plethora of specialist branches is generating a somewhat confusing picture and lack of clarity regarding how the pieces of the impact assessment jigsaw puzzle fit together. We use this review to suggest an overarching research agenda that will enable impact assessment to evolve in line with changing expectations for what it should deliver. -- Highlights: ► Strengths, weakness, opportunities and threats for IA are explored in this paper ► EIA, SEA, policy assessment, SIA, HIA and sustainability assessment are reviewed ► Diversity of practice is both a strength and weakness in the current economic climate ► There are opportunities to simplify IA by focusing on common and fundamental elements ► Continued research into theory related to IA effectiveness is also essential.

  19. Risk Assessment for Children Exposed to Beach Sands Impacted by Oil Spill Chemicals.

    Science.gov (United States)

    Black, Jennifer C; Welday, Jennifer N; Buckley, Brian; Ferguson, Alesia; Gurian, Patrick L; Mena, Kristina D; Yang, Ill; McCandlish, Elizabeth; Solo-Gabriele, Helena M

    2016-08-27

    Due to changes in the drilling industry, oil spills are impacting large expanses of coastlines, thereby increasing the potential for people to come in contact with oil spill chemicals. The objective of this manuscript was to evaluate the health risk to children who potentially contact beach sands impacted by oil spill chemicals from the Deepwater Horizon disaster. To identify chemicals of concern, the U.S. Environmental Protection Agency's (EPA's) monitoring data collected during and immediately after the spill were evaluated. This dataset was supplemented with measurements from beach sands and tar balls collected five years after the spill. Of interest is that metals in the sediments were observed at similar levels between the two sampling periods; some differences were observed for metals levels in tar balls. Although PAHs were not observed five years later, there is evidence of weathered-oil oxidative by-products. Comparing chemical concentration data to baseline soil risk levels, three metals (As, Ba, and V) and four PAHs (benzo[a]pyrene, benz[a]anthracene, benzo[b]fluoranthene, and dibenz[a,h]anthracene) were found to exceed guideline levels prompting a risk assessment. For acute or sub-chronic exposures, hazard quotients, computed by estimating average expected contact behavior, showed no adverse potential health effects. For cancer, computations using 95% upper confidence limits for contaminant concentrations showed extremely low increased risk in the 10(-6) range for oral and dermal exposure from arsenic in sediments and from dermal exposure from benzo[a]pyrene and benz[a]anthracene in weathered oil. Overall, results suggest that health risks are extremely low, given the limitations of available data. Limitations of this study are associated with the lack of toxicological data for dispersants and oil-spill degradation products. We also recommend studies to collect quantitative information about children's beach play habits, which are necessary to more

  20. Risk Assessment for Children Exposed to Beach Sands Impacted by Oil Spill Chemicals

    Directory of Open Access Journals (Sweden)

    Jennifer C. Black

    2016-08-01

    Full Text Available Due to changes in the drilling industry, oil spills are impacting large expanses of coastlines, thereby increasing the potential for people to come in contact with oil spill chemicals. The objective of this manuscript was to evaluate the health risk to children who potentially contact beach sands impacted by oil spill chemicals from the Deepwater Horizon disaster. To identify chemicals of concern, the U.S. Environmental Protection Agency’s (EPA’s monitoring data collected during and immediately after the spill were evaluated. This dataset was supplemented with measurements from beach sands and tar balls collected five years after the spill. Of interest is that metals in the sediments were observed at similar levels between the two sampling periods; some differences were observed for metals levels in tar balls. Although PAHs were not observed five years later, there is evidence of weathered-oil oxidative by-products. Comparing chemical concentration data to baseline soil risk levels, three metals (As, Ba, and V and four PAHs (benzo[a]pyrene, benz[a]anthracene, benzo[b]fluoranthene, and dibenz[a,h]anthracene were found to exceed guideline levels prompting a risk assessment. For acute or sub-chronic exposures, hazard quotients, computed by estimating average expected contact behavior, showed no adverse potential health effects. For cancer, computations using 95% upper confidence limits for contaminant concentrations showed extremely low increased risk in the 10−6 range for oral and dermal exposure from arsenic in sediments and from dermal exposure from benzo[a]pyrene and benz[a]anthracene in weathered oil. Overall, results suggest that health risks are extremely low, given the limitations of available data. Limitations of this study are associated with the lack of toxicological data for dispersants and oil-spill degradation products. We also recommend studies to collect quantitative information about children’s beach play habits, which are

  1. Impact of self-reported multiple chemical sensitivity on everyday life: a qualitative study

    DEFF Research Database (Denmark)

    Skovbjerg, Sine; Brorson, Stig; Rasmussen, Alice;

    2009-01-01

    on everyday life are limited. OBJECTIVE: To describe the impact of MCS on everyday life, strategies for managing the condition, and experiences with healthcare management. METHODS: A focus group study was conducted, including two interviews with a sample of six women and six men between 27 and 78 years of age......, a duration of MCS of at least 1 year, and with different occupational conditions. RESULTS: MCS may severely influence different aspects of everyday life, including lifestyle, social relations, and occupational conditions. Avoiding common airborne chemicals was the most prevalent coping strategy, which...

  2. Nanotopography Impact in Shallow Trench Isolation Chemical Mechanical Polishing-Dependence on Slurry Characteristics

    Institute of Scientific and Technical Information of China (English)

    Jea-Gun Park; Takeo Katoh; Ungyu Paik

    2004-01-01

    The nanotopography of the surface of silicon wafers has become an important issue in ULSI device manufacturing since it affects the post-chemical mechanical polishing (post-CMP) uniformity of the thickness deviation of dielectric films. In this study, the nanotopography impact was investigated in terms of its dependence on the characteristics of ceriabased slurries, such as the abrasive size, the grain size of the polycrystalline abrasive and the surfactant added to the slurry. It was found that the magnitude of the post-CMP oxide thickness deviation due to nanotopography increased with the surfactant concentration in the case of smaller abrasives but was almost independent of the concentration in the case of larger abrasives. The grain size of the polycrystalline abrasive did not affect the nanotopography impact.

  3. Incorporation of environmental impact criteria in the design and operation of chemical processes

    Directory of Open Access Journals (Sweden)

    P.E. Bauer

    2004-09-01

    Full Text Available Environmental impact assessment is becoming indispensable for the design and operation of chemical plants. Structured and consistent methods for this purpose have experienced a rapid development. The more rigorous and sophisticated these methods become, the greater is the demand for convenient tools. On the other hand, despite the incredible advances in process simulators, some aspects have still not been sufficiently covered. To date, applications of these programs to quantify environmental impacts have been restricted to straightforward examples of steady-state processes. In this work, a life-cycle assessment implementation with the aim of process design will be described, with a brief discussion of a dynamic simulation for analysis of transient state operations, such as process start-up. A case study shows the importance of this analysis in making possible operation at a high performance level with reduced risks to the environment.

  4. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

  5. Tool for the Reduction and Assessment of Chemical and Other Environmental Impacts (TRACI) TRACI version 2.1 User’s Guide

    Science.gov (United States)

    TRACI 2.1 (the Tool for the Reduction and Assessment of Chemical and other environmental Impacts) has been developed for sustainability metrics, life cycle impact assessment, industrial ecology, and process design impact assessment for developing increasingly sustainable products...

  6. The impact of intellectual ability and metacognition on learning: New support for the threshold of problematicity theory

    NARCIS (Netherlands)

    Prins, Frans; Veenman, Marcel; Elshout, Jan

    2009-01-01

    Prins, F.J., Veenman, M.V.J., & Elshout, J.J. (2006). The impact of intellectual ability and metacognition on learning: New support for the threshold of problematicity theory. Learning & Instruction, 16 , 374-387.

  7. Social impact theory based modeling for security analysis in the nuclear fuel cycle

    Energy Technology Data Exchange (ETDEWEB)

    Woo, Tae Ho [Systemix Global Co. Ltd., Seoul (Korea, Republic of)

    2015-03-15

    The nuclear fuel cycle is investigated for the perspective of the nuclear non-proliferation. The random number generation of the Monte-Carlo method is utilized for the analysis. Five cases are quantified by the random number generations. These values are summed by the described equations. The higher values are shown in 52{sup nd} and 73{sup rd} months. This way could be a useful obligation in the license of the plant construction. The security of the nuclear fuel cycle incorporated with nuclear power plants (NPPs) is investigated using social impact theory. The dynamic quantification of the theory shows the non-secured time for act of terrorism which is considered for the non-secured condition against the risk of theft in nuclear material. For a realistic consideration, the meta-theoretical framework for modeling is performed for situations where beliefs, attributes or behaviors of an individual are influenced by those of others.

  8. Ernst Cassirer's Philosophy of Symbolic Forms and its impact on the theory of psychopathology.

    Science.gov (United States)

    Andersch, Norbert; Cutting, John

    2014-06-01

    The philosopher Ernst Cassirer (1874-1945) wrote in 1929: 'For what it [the philosophy of symbolic forms] is seeking is not so much common factors in being as common factors in meaning. Hence we must strive to bring the teachings of pathology, which cannot be ignored, into the more universal context of the philosophy of culture' (Cassirer, 1955: 275). This statement summarizes his approach in shifting the focus on psychopathological theory from the brain and its localizations to the living interaction between the self and his/her social environment. The present article looks at the impact of symbol theory on psychopathology - pre- and post-Cassirer's main oeuvre Philosophie der symbolischen Formen - and whether his concept still has a role to play in an ontology of psychopathology.

  9. Impact of environmentally based chemical hardness on uranium speciation and toxicity in six aquatic species.

    Science.gov (United States)

    Goulet, Richard R; Thompson, Patsy A; Serben, Kerrie C; Eickhoff, Curtis V

    2015-03-01

    Treated effluent discharge from uranium (U) mines and mills elevates the concentrations of U, calcium (Ca), magnesium (Mg), and sulfate (SO4 (2-) ) above natural levels in receiving waters. Many investigations on the effect of hardness on U toxicity have been experiments on the combined effects of changes in hardness, pH, and alkalinity, which do not represent water chemistry downstream of U mines and mills. Therefore, more toxicity studies with water chemistry encountered downstream of U mines and mills are necessary to support predictive assessments of impacts of U discharge to the environment. Acute and chronic U toxicity laboratory bioassays were realized with 6 freshwater species in waters of low alkalinity, circumneutral pH, and a range of chemical hardness as found in field samples collected downstream of U mines and mills. In laboratory-tested waters, speciation calculations suggested that free uranyl ion concentrations remained constant despite increasing chemical hardness. When hardness increased while pH remained circumneutral and alkalinity low, U toxicity decreased only to Hyalella azteca and Pseudokirchneriella subcapitata. Also, Ca and Mg did not compete with U for the same uptake sites. The present study confirms that the majority of studies concluding that hardness affected U toxicity were in fact studies in which alkalinity and pH were the stronger influence. The results thus confirm that studies predicting impacts of U downstream of mines and mills should not consider chemical hardness. Environ Toxicol Chem 2015;34:562-574. © 2014 The Authors. Published by Wiley Periodicals, Inc. on behalf of SETAC.

  10. The Utility of Vulnerability and Social Capital Theories in Studying the Impact of Hurricane Katrina on the Elderly

    Science.gov (United States)

    Durant, Thomas J., Jr.

    2011-01-01

    The definition of a disaster is followed by an explanation of vulnerability and social capital theories. The importance of using a sound theoretical framework and the utility and efficacy of vulnerability and social capital theories in studying the impact of natural disasters on the elderly population are emphasized and discussed. The conclusion…

  11. Physico-chemical properties and cytotoxic effects of sugar-based surfactants: Impact of structural variations.

    Science.gov (United States)

    Lu, Biao; Vayssade, Muriel; Miao, Yong; Chagnault, Vincent; Grand, Eric; Wadouachi, Anne; Postel, Denis; Drelich, Audrey; Egles, Christophe; Pezron, Isabelle

    2016-09-01

    Surfactants derived from the biorefinery process can present interesting surface-active properties, low cytotoxicity, high biocompatibility and biodegradability. They are therefore considered as potential sustainable substitutes to currently used petroleum-based surfactants. To better understand and anticipate their performances, structure-property relationships need to be carefully investigated. For this reason, we applied a multidisciplinary approach to systematically explore the effect of subtle structural variations on both physico-chemical properties and biological effects. Four sugar-based surfactants, each with an eight carbon alkyl chain bound to a glucose or maltose head group by an amide linkage, were synthesized and evaluated together along with two commercially available standard surfactants. Physico-chemical properties including solubility, Krafft point, surface-tension lowering and critical micellar concentration (CMC) in water and biological medium were explored. Cytotoxicity evaluation by measuring proliferation index and metabolic activity against dermal fibroblasts showed that all surfactants studied may induce cell death at low concentrations (below their CMC). Results revealed significant differences in both physico-chemical properties and cytotoxic effects depending on molecule structural features, such as the position of the linkage on the sugar head-group, or the orientation of the amide linkage. Furthermore, the cytotoxic response increased with the reduction of surfactant CMC. This study underscores the relevance of a methodical and multidisciplinary approach that enables the consideration of surfactant solution properties when applied to biological materials. Overall, our results will contribute to a better understanding of the concomitant impact of surfactant structure at physico-chemical and biological levels.

  12. Polar organic chemical integrative samplers for pesticides monitoring: impacts of field exposure conditions.

    Science.gov (United States)

    Lissalde, Sophie; Mazzella, Nicolas; Mazellier, Patrick

    2014-08-01

    This study focuses on how Polar Organic Chemical Integrative Samplers (POCIS) work in real environmental conditions. A selection of 23 polar pesticides and 8 metabolites were investigated by exposure of triplicates of integrative samplers in two rivers in France for successive 14-day periods. The pesticides and metabolites were trapped not only in Oasis HLB sorbent but also in the polyethersulfone (PES) membrane of the POCIS. The distribution of pesticides depended on the molecular structure. The use of the Performance Reference Compound (PRC) is also discussed here. The impact of some environmental parameters and exposure setup on the transfer of pesticides in POCIS sorbent was studied: river flow rate, biofouling on membranes, sampler holding design and position in the stream. Results show a significant impact of river flow velocity on PRC desorption, especially for values higher than 4 cm·s(-1). Some fouling was observed on the PES membrane which could potentially have an impact on molecule accumulation in the POCIS. Finally, the positioning of the sampler in the river did not have significant effects on pesticide accumulation, when perpendicular exposures were used (sampler positioning in front of the water flow). The POCIS with PRC correction seems to be a suitable tool for estimating time-weighted average (TWA) concentrations, for all the molecules except for one of the nine pesticides analyzed in these two French rivers.

  13. Do hormone-modulating chemicals impact on reproduction and development of wild amphibians?

    Science.gov (United States)

    Orton, Frances; Tyler, Charles R

    2015-11-01

    Globally, amphibians are undergoing a precipitous decline. At the last estimate in 2004, 32% of the approximately 6000 species were threatened with extinction and 43% were experiencing significant declines. These declines have been linked with a wide range of environmental pressures from habitat loss to climate change, disease and pollution. This review evaluates the evidence that endocrine-disrupting contaminants (EDCs) - pollutants that affect hormone systems - are impacting on wild amphibians and contributing to population declines. The review is limited to anurans (frogs and toads) as data for effects of EDCs on wild urodeles (salamanders, newts) or caecilians (limbless amphibians) are extremely limited. Evidence from laboratory studies has shown that a wide range of chemicals have the ability to alter hormone systems and affect reproductive development and function in anurans, but for the most part only at concentrations exceeding those normally found in natural environments. Exceptions can be found for exposures to the herbicide atrazine and polychlorinated biphenyls in leopard frogs (Rana pipiens) and perchlorate in African clawed frogs (Xenopus laevis). These contaminants induce feminising effects on the male gonads (including 'intersex' - oocytes within testes) at concentrations measured in some aquatic environments. The most extensive data for effects of an EDC in wild amphibian populations are for feminising effects of atrazine on male gonad development in regions across the USA. Even where strong evidence has been provided for feminising effects of EDCs, however, the possible impact of these effects on fertility and breeding outcome has not been established, making inference for effects on populations difficult. Laboratory studies have shown that various chemicals, including perchlorate, polychlorinated biphenyls and bromodiphenylethers, also act as endocrine disrupters through interfering with thyroid-dependent processes that are fundamental for

  14. A study of chemical systems using signal flow graph theory: application to Neptune

    Science.gov (United States)

    Dobrijevic, M.; Parisot, J. P.; Dutour, I.

    1995-02-01

    Photochemistry of giant planets and their satellites is characterized by numerous reactions involving many chemical species. In the present paper, chemical systems are modeled by signal flow graphs. Such a technique evaluates the transmission of any input into the system (solar flux, electrons…) and gives access to the identification of the most important mechanisms in the chemical system. For a given chemical system, we first evaluate rate coefficients. Then, in order to obtain concentrations of each compound, we integrate the set of continuity equations by Gear's method. Gear's method is chosen rather than another classical method because it is recommended for a system of stiff equations due to the existence of greatly differing time constants. Finally, the technique of signal flow graphs is used. This method is applied to the production of hydrocarbons in the atmospheres of giant planets. In particular, the production of C 2H 6 in the atmosphere of Neptune from the photodissociation of CH 4 is investigated. Different paths of dissociation of CH 4 are possible from L α radiations. A chemical system containing 14 species and 30 reactions including these different paths of dissociation is integrated. The main mechanism of production of C 2H 6 is identified and evaluated for each model of dissociation. The importance of various reaction paths as a function of time is discussed.

  15. The Sense of Touch and its Impact on Marketing: A Theory Development Analysis

    Directory of Open Access Journals (Sweden)

    Karin Ligia Brondino Pompeo

    2012-12-01

    Full Text Available The haptic interaction with products, people and components in shopping environment involves, besides the physical response, a physiological response. Both academia and marketers show increasing interest in the sense of touch and its particularities and impacts on consumer behavior. Although present since the 1980s, studies related to the sense of touch and its consequences and applications for marketing began to have higher volume and better understanding of their characteristics in the last ten years – it is therefore a subject still in its infancy from the standpoint of theoretical construction. This article aims to analyze the development of the theory of touch in marketing, developing a brief description of the evolution of findings on the subject and presenting a critical analysis of the theoretical evolution, using the six criteria proposed by Sheth, Gardner and Garrett (1988: structure, specification, testability, empirical support, richness and simplicity. The theory of touch in marketing received a positive evaluation. This research may contribute: (1 to practitioners, as a summary of existing knowledge on the subject, and (2 to researchers interested in the subject, as a broad overview on the theory development, as well as a guide to the main available literature and a mapping on the findings and possible gaps for research.

  16. Reality theory: A means to control the public`s fear of chemical weapons use. Research report

    Energy Technology Data Exchange (ETDEWEB)

    Pate, B.E.

    1997-04-01

    On 20 March 1995 terrorists released the chemical nerve agent sarin into the Tokyo subway system, killing 10 commuters and changing the public`s attitude about the most basic aspect of their lives: the air they breathe and the daily ritual of their commute to work. This is the new threat the United States must face: terrorism and its attack on the will of the people forcing governments to yield to the terrorists` position. Yet there is a different public response in warfare compared with a peacetime terrorist attack. This paper examines the psychological response of people in wartime and applies this description to chemical weapons use in war and in peace. The public`s response can be predicted if one uses reality theory, a concept leaders can use to mitigate responses that would prevent the execution of national strategy.

  17. A kinetic-theory approach for computing chemical-reaction rates in upper-atmosphere hypersonic flows.

    Science.gov (United States)

    Gallis, Michael A; Bond, Ryan B; Torczynski, John R

    2009-09-28

    Recently proposed molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties (i.e., no macroscopic reaction-rate information) are investigated for chemical reactions occurring in upper-atmosphere hypersonic flows. The new models are in good agreement with the measured Arrhenius rates for near-equilibrium conditions and with both measured rates and other theoretical models for far-from-equilibrium conditions. Additionally, the new models are applied to representative combustion and ionization reactions and are in good agreement with available measurements and theoretical models. Thus, molecular-level chemistry modeling provides an accurate method for predicting equilibrium and nonequilibrium chemical-reaction rates in gases.

  18. Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts.

    Science.gov (United States)

    Knizia, Gerald

    2013-11-12

    Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an exceptionally simple algebraic construction allows for defining atomic core and valence orbitals, polarized by the molecular environment, which can exactly represent self-consistent field wave functions. This construction provides an unbiased and direct connection between quantum chemistry and empirical chemical concepts, and can be used, for example, to calculate the nature of bonding in molecules, in chemical terms, from first principles. In particular, we find consistency with electronegativities (χ), C 1s core-level shifts, resonance substituent parameters (σR), Lewis structures, and oxidation states of transition-metal complexes.

  19. Chemical Applications of Topology and Group Theory. 22. Lowest Degree Chirality Polynomials for Regular Polyhedra.

    Science.gov (United States)

    1986-08-18

    RD-R171 158 CHENICAL APPLICATIONS OF TOPOLOGY AND GROUP THEORY 22 1 LOWEST DEGREE CHIR.. (U) GEORGIA UNIV ATHENS R I KING 18 AUG 96 ONR-TR-27 N00014... Topology and Group Theory. 22. Lowest Degree Chirality Polynomials for Regular Polyhedra by R.B. King Prepared for publication in Journal of Mathematical...5) C.A. Mead, Top. Curr. Chem., 49, 1 (1974). (6) J. Dugundji , D. Marquarding, and I. Ugi, Chem. Scripta, 9, 74 (1976). (7) G. Derf linger and H

  20. Capabilities and Limitations of an Association Theory for Chemicals in Liquid or Supercritical Solvents

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Kontogeorgis, Georgios

    2012-01-01

    The cubic-plus-association (CPA) model is an equation of state (EoS) that combines the Soave–Redlich–Kwong (SRK) equation with the association term from Wertheim’s theory as used in statistical associating fluid theory (SAFT). In the form used here, the CPA EoS does not include separate terms....... The capabilities of the model are illustrated in the first two case studies: the phase behavior of mixtures used in the oxidation of 2-octanol in supercritical CO2 and the investigation of systems containing acetone, methanol, water, chloroform, and methyl acetate. In each case, both correlations of vapor...

  1. Mantle convection and plate tectonics: toward an integrated physical and chemical theory

    Science.gov (United States)

    Tackley

    2000-06-16

    Plate tectonics and convection of the solid, rocky mantle are responsible for transporting heat out of Earth. However, the physics of plate tectonics is poorly understood; other planets do not exhibit it. Recent seismic evidence for convection and mixing throughout the mantle seems at odds with the chemical composition of erupted magmas requiring the presence of several chemically distinct reservoirs within the mantle. There has been rapid progress on these two problems, with the emergence of the first self-consistent models of plate tectonics and mantle convection, along with new geochemical models that may be consistent with seismic and dynamical constraints on mantle structure.

  2. Modeling and simulation of chemically stimulated hydrogel layers using the multifield theory

    Science.gov (United States)

    Sobczyk, Martin; Wallmersperger, Thomas

    2016-04-01

    Polyelectrolyte hydrogels are ionic gels with viscoelastic properties. They are able to reversibly swell and deswell in response to different external stimuli. In the present work stacked layers of hydrogels - also referred to as hydrogel layers - under chemical stimulation are numerically investigated. For this, a set of coupled partial differential equations describing the chemical, the electrical and the mechanical field is solved by using the finite element method. The swelling behavior of the hydrogel layers - obtained by a novel approach for the osmotic pressure - is in excellent agreement with other investigations available in the literature.

  3. Combined use of meio- and macrobenthic indices to assess complex chemical impacts on a stream ecosystem

    Science.gov (United States)

    McKnight, Ursula S.; Sonne, Anne T.; Rasmussen, Jes J.; Traunspurger, Walter; Höss, Sebastian; Bjerg, Poul L.

    2016-04-01

    Ecosystem dynamics (e.g. temperature, inorganic nutrients) and properties (e.g. resilience, robustness), and ecological functions and services depend on the structure and diversity of biological communities, and the fluxes of energy and materials occurring within and across abiotic and biotic boundaries. The close interchange, i.e. multiple feedback loops, between hydrologic and biologic controls is also becoming increasingly evident. Holistic approaches are thus necessary for a robust understanding of ecosystem functioning and subsequent implementation of effective management practices across multiple spatial scales. Groundwater and surface water resources are under pressure from increasing global exploitation and anthropogenic impacts such as contamination by chemicals, leading to a severe degradation of essential ecological functions. Many of the environmental problems we face today have existed for decades; what has changed is our understanding of the key drivers, processes and impacts. The first reporting by European Member States (MS) on the status of their water bodies found that rivers and transitional waters were often in worse condition than lakes and coastal waters. This is not surprising considering that streams integrate all of the diverse stressors found within a catchment (e.g. contaminated sites; diffuse source pollution; water abstraction). The chemical status of a water body is relatively straightforward to assess, defined partly by environmental quality standards on priority substances and partly by additional regulations imposed by individual MS. However, the biological quality elements used for the classification of ecological status are only loosely defined, leaving MS free to develop their own assessment tools. Although useful for the individual MS, it impedes methodological standardization across different ecoregions, thus contributing to inconsistencies and data gaps across Europe. Moreover, despite the unambiguous importance of benthic

  4. Solvation phenomena in association theories with applications to oil & gas and chemical industries

    DEFF Research Database (Denmark)

    Kontogeorgis, Georgios; Folas, Georgios; Muro Sunè, Nuria

    2008-01-01

    Association theories e.g. those belonging to the SAFT family account explicitly for self- and cross-association (solvation) phenomena. Such phenomena are of great practical importance as they affect, often dramatically, the phase behaviour of many mixtures of industrial relevance. From the scient...

  5. Environmentally acceptable incineration of chlorinated chemical waste: review of theory and practice

    NARCIS (Netherlands)

    De Zeeuw, M.A.; Lemkowitz, S.M.

    1987-01-01

    Chlorinated hydrocarbons in the form of chemical waste, represent a threat to the environment and public health of the world. Their proper handling, removal and destruction is critical to long term safety. Increasingly strict government legislation is leading to an increase in the quantity of chlori

  6. Theory of Water Desalination by Porous Electrodes with Immobile Chemical Charge

    NARCIS (Netherlands)

    Biesheuvel, P.M.; Hamelers, H.V.M.; Suss, M.E.

    2015-01-01

    In capacitive deionization (CDI), water is desalinated by storing ions in electrical double layers (EDLs) within the micropores of charged porous carbon electrodes. Recent experiments using chemically modified electrodes have shown differing, novel phenomena such as "inverted CDI," "enhanced CDI,

  7. Legacy of a Chemical Factory Site: Contaminated Groundwater Impacts Stream Macroinvertebrates.

    Science.gov (United States)

    Rasmussen, Jes J; McKnight, Ursula S; Sonne, Anne Th; Wiberg-Larsen, Peter; Bjerg, Poul L

    2016-02-01

    Legislative and managing entities of EU member states face a comprehensive task because the chemical and ecological impacts of contaminated sites on surface waters must be assessed. The ecological assessment is further complicated by the low availability or, in some cases, absence of ecotoxicity data for many of the compounds occurring at contaminated sites. We studied the potential impact of a contaminated site, characterised by chlorinated solvents, sulfonamides, and barbiturates, on benthic macroinvertebrates in a receiving stream. Most of these compounds are characterised by low or unknown ecotoxicity, but they are continuously discharged into the stream by way of a long-lasting source generating long-term chronic exposure of the stream biota. Our results show that taxonomical density and diversity of especially sediment dwelling taxa were reduced by >50 % at the sampling sites situated in the primary inflow zone of the contaminated GW. Moreover, macroinvertebrate communities at these sampling sites could be distinguished from those at upstream control sites and sites situated along a downstream dilution gradient using multidimensional scaling. Importantly, macroinvertebrate indices currently used did not identify this impairment, thus underpinning an urgent need for developing suitable tools for the assessment of ecological effects of contaminated sites in streams.

  8. Impact of the post fire management in some soil chemical properties. First results.

    Science.gov (United States)

    Francos, Marcos; Pereira, Paulo; Alcañiz, Meritxell; Úbeda, Xavi

    2016-04-01

    Post-fire management after severe wildfires has impact on soil properties. In Mediterranean environments management of fire affected areas is a common practice. This intervention may change soil chemical properties of the soil such as major cations. The aim of this work is to study the impact of different types of forest management in soil extractable calcium, magnesium, sodium and potassium after a severe wildfire. The study area is located in Ódena (Catalonia, Spain). The wildfire occurred at July 27th of 2015 and burned 1235 ha. After the fire an experimental plot was designed 9 plots with 2x2 meters (4 square meters). The different managements were: a) clear-cuted area and wood removed, b) no treatment); and c) clear-cutted. The results of the first sampling showed significant differences among all treatments in extractable calcium, sodium and potassium. The amount of these extractable elements was high in clear-cutted treatment in comparison to the others. No differences were identified in extractable magnesium. Overall, in the immediate period after the fire, burned area management, changed the studied soil properties. We are currently studying the evolution of this soil properties in these plots with the time

  9. Physical and Chemical Properties of Seasonal Snow and the Impacts on Albedo in New Hampshire, USA

    Science.gov (United States)

    Adolph, A. C.; Albert, M. R.; Amante, J.; Dibb, J. E.

    2014-12-01

    Snow albedo is critical to surface energy budgets and thus to the timing of mid-winter and vernal melt events in seasonal snow packs. Timing of these melt events is important in predicting flooding, understanding plant and animal phenology, and the availability of winter recreational activity. The state of New Hampshire experiences large spatial and temporal variability in snow albedo as a result of differences in meteorological conditions, physical snow structure, and chemical impurities in the snow, particularly highly absorptive black carbon (BC) and dust particles. This work focuses on the winters of 2012-2013 and 2013-2014, comparing three intensive study sites. Data collected at these sites include sub-hourly meteorological data, near daily measurements of snow depth, snow density, surface IR temperature, specific surface area (SSA) from contact spectroscopy, and spectrally resolved snow albedo using an ASD FieldSpec4 throughout the winter season. Additionally, snow samples were analyzed for black carbon content and other chemical impurities including Cl-, NO3-, NH4 , K , Na , Mg2+ , Ca2+ and SO42-. For each storm event at the three intensive sites, moisture sources and paths were determined using HYPLIT back trajectory modeling to determine potential sources of black carbon and other impurities in the snow. Storms with terrestrial-based paths across the US Midwest and Canada resulted in higher BC content than storms with ocean-based paths and sources. In addition to the variable storm path between sites and between years, the second year of study was on average 2.5°C colder than the first year, impacting duration of snow cover at each site and the SSA of surface snow which is sensitive to frequency of snow events and relies on cold temperatures to reduce grain metamorphism. Combining an understanding of storm frequency and path with physical and chemical attributes of the snow allows us to investigate snow albedo sensitivities with implications for

  10. Impact of Poultry Litter Cake, Cleanout, and Bedding following Chemical Amendments on Soil C and N Mineralization

    Directory of Open Access Journals (Sweden)

    Dexter B. Watts

    2012-01-01

    Full Text Available Poultry litter is a great alternative N source for crop production. However, recent poultry litter management changes, and increased chemical amendment use may impact its N availability. Thus, research was initiated to evaluate the effect that broiler cake and total cleanout litter amended with chemical additives have on C and N mineralization. A 35-day incubation study was carried out on a Hartsells fine sandy loam (fine-loamy, siliceous, subactive, thermic Typic Hapludults soil common to the USA Appalachian Plateau region. Three poultry litter components (broiler cake, total cleanout, and bedding material from a broiler house were evaluated and compared to a soil control. Chemical amendments lime (CaCO3, gypsum (CaSO4, aluminum sulfate (AlSO4, and ferrous sulfate (FeSO4 were added to the poultry litter components to determine their impact on C and N mineralization. Litter component additions increased soil C mineralization in the order of broiler cake > total cleanout > bedding > soil control. Although a greater concentration of organic C was observed in the bedding, broiler cake mineralized the most C, which can be attributed to differences in the C : N ratio between treatments. Chemical amendment in addition to the manured soil also impacted C mineralization, with AlSO4 generally decreasing mineralization. Nitrogen mineralization was also significantly affected by poultry litter component applications. Broiler cake addition increased N availability followed by total cleanout compared to soil control, while the bedding resulted in net N immobilization. Chemical amendments impacted N mineralization primarily in the broiler cake amended soil where all chemical amendments decreased mineralization compared to the no chemical amendment treatment. This short-term study (35-day incubation indicates that N availability to crops may be different depending on the poultry litter component used for fertilization and chemical amendment use which could

  11. Combined impact of lead, cadmium, polychlorinated biphenyls and non-chemical risk factors on blood pressure in NHANES

    Energy Technology Data Exchange (ETDEWEB)

    Peters, Junenette L., E-mail: petersj@bu.edu; Patricia Fabian, M., E-mail: pfabian@bu.edu; Levy, Jonathan I., E-mail: jonlevy@bu.edu

    2014-07-15

    High blood pressure is associated with exposure to multiple chemical and non-chemical risk factors, but epidemiological analyses to date have not assessed the combined effects of both chemical and non-chemical stressors on human populations in the context of cumulative risk assessment. We developed a novel modeling approach to evaluate the combined impact of lead, cadmium, polychlorinated biphenyls (PCBs), and multiple non-chemical risk factors on four blood pressure measures using data for adults aged ≥20 years from the National Health and Nutrition Examination Survey (1999–2008). We developed predictive models for chemical and other stressors. Structural equation models were applied to account for complex associations among predictors of stressors as well as blood pressure. Models showed that blood lead, serum PCBs, and established non-chemical stressors were significantly associated with blood pressure. Lead was the chemical stressor most predictive of diastolic blood pressure and mean arterial pressure, while PCBs had a greater influence on systolic blood pressure and pulse pressure, and blood cadmium was not a significant predictor of blood pressure. The simultaneously fit exposure models explained 34%, 43% and 52% of the variance for lead, cadmium and PCBs, respectively. The structural equation models were developed using predictors available from public data streams (e.g., U.S. Census), which would allow the models to be applied to any U.S. population exposed to these multiple stressors in order to identify high risk subpopulations, direct intervention strategies, and inform public policy. - Highlights: • We evaluated joint impact of chemical and non-chemical stressors on blood pressure. • We built predictive models for lead, cadmium and polychlorinated biphenyls (PCBs). • Our approach allows joint evaluation of predictors from population-specific data. • Lead, PCBs and established non-chemical stressors were related to blood pressure.

  12. Anthropogenic and impact spherules: Morphological similarity and chemical distinction – A case study from India and its implications

    Indian Academy of Sciences (India)

    Ambalika Niyogi; Jayanta K Pati; Suresh C Patel; Dipak Panda; Shiv K Patil

    2011-12-01

    This paper provides first report of silica-rich anthropogenic spherules of varying colour, shape, size, surface texture and chemical composition found in road-deposited sediments (RDS) of Allahabad city, Uttar Pradesh, India. Morphological details and lithophile elemental composition of the silica-rich spherules are compared to microtektites and impact spherules from India to demonstrate their striking morphological similarities and chemical variability. This study suggests the need to use spherule data carefully while assigning an impact origin to spherule-finds or spherule-bearing lithological horizons.

  13. Assessment of the impact of the European CO{sub 2} emissions trading scheme on the Portuguese chemical industry

    Energy Technology Data Exchange (ETDEWEB)

    Tomas, R.A.F. [Artenius Sines, Zona Industrial, 7520 Sines (Portugal); Ramoa Ribeiro, F.; Bordado, J.C.M. [Centro de Engenharia Quimica e Biologica, IBB-Instituto de Biotecnologia e Bioengenharia, Instituto Superior Tecnico, Av. Rovisco Pais, 1049-001 Lisboa (Portugal); Santos, V.M.S. [Instituto Superior de Economia e Gestao, R. do Quelhas, 6, 1200-781 Lisboa (Portugal); Gomes, J.F.P. [Centro de Engenharia Quimica e Biologica, IBB-Instituto de Biotecnologia e Bioengenharia, Instituto Superior Tecnico, Av. Rovisco Pais, 1049-001 Lisboa (Portugal); Departamento de Engenharia Quimica, Instituto Superior de Engenharia de Lisboa, R. Conselheiro Emidio Navarro 1949-014 Lisboa (Portugal)

    2010-01-15

    This paper describes an assessment of the impact of the enforcement of the European carbon dioxide (CO{sub 2}) emissions trading scheme on the Portuguese chemical industry, based on cost structure, CO{sub 2} emissions, electricity consumption and allocated allowances data from a survey to four Portuguese representative units of the chemical industry sector, and considering scenarios that allow the estimation of increases on both direct and indirect production costs. These estimated cost increases were also compared with similar data from other European Industries, found in the references and with conclusions from simulation studies. Thus, it was possible to ascertain the impact of buying extra CO{sub 2} emission permits, which could be considered as limited. It was also found that this impact is somewhat lower than the impacts for other industrial sectors. (author)

  14. Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining

    Directory of Open Access Journals (Sweden)

    Hettne Kristina M

    2010-03-01

    Full Text Available Abstract Background Previously, we developed a combined dictionary dubbed Chemlist for the identification of small molecules and drugs in text based on a number of publicly available databases and tested it on an annotated corpus. To achieve an acceptable recall and precision we used a number of automatic and semi-automatic processing steps together with disambiguation rules. However, it remained to be investigated which impact an extensive manual curation of a multi-source chemical dictionary would have on chemical term identification in text. ChemSpider is a chemical database that has undergone extensive manual curation aimed at establishing valid chemical name-to-structure relationships. Results We acquired the component of ChemSpider containing only manually curated names and synonyms. Rule-based term filtering, semi-automatic manual curation, and disambiguation rules were applied. We tested the dictionary from ChemSpider on an annotated corpus and compared the results with those for the Chemlist dictionary. The ChemSpider dictionary of ca. 80 k names was only a 1/3 to a 1/4 the size of Chemlist at around 300 k. The ChemSpider dictionary had a precision of 0.43 and a recall of 0.19 before the application of filtering and disambiguation and a precision of 0.87 and a recall of 0.19 after filtering and disambiguation. The Chemlist dictionary had a precision of 0.20 and a recall of 0.47 before the application of filtering and disambiguation and a precision of 0.67 and a recall of 0.40 after filtering and disambiguation. Conclusions We conclude the following: (1 The ChemSpider dictionary achieved the best precision but the Chemlist dictionary had a higher recall and the best F-score; (2 Rule-based filtering and disambiguation is necessary to achieve a high precision for both the automatically generated and the manually curated dictionary. ChemSpider is available as a web service at http://www.chemspider.com/ and the Chemlist dictionary is freely

  15. Theory of NMR chemical shift in an electronic state with arbitrary degeneracy

    CERN Document Server

    Heuvel, Willem Van den

    2012-01-01

    We present a theory of nuclear magnetic resonance (NMR) shielding tensors for electronic states with arbitrary degeneracy. The shieldings are here expressed in terms of generalized Zeeman ($g^{(k)}$) and hyperfine ($A^{(k)}$) tensors, of all ranks $k$ allowed by the size of degeneracy. Contrary to recent proposals [T. O. Pennanen and J. Vaara, Phys. Rev. Lett. 100, 133002 (2008)], our theory is valid in the strong spin-orbit coupling limit. Ab initio calculations for the 4-fold degenerate $\\Gamma_8$ ground state of lanthanide-doped fluorite crystals CaF$_2$:Ln (Ln = Pr$^{2+}$, Nd$^{3+}$, Sm$^{3+}$, and Dy$^{3+}$) show that previously neglected contributions can account for more than 50% of the paramagnetic shift.

  16. Social impact assessment in mining projects in Northern Finland: Comparing practice to theory

    Energy Technology Data Exchange (ETDEWEB)

    Suopajärvi, Leena, E-mail: leena.suopajarvi@ulapland.fi

    2013-09-15

    The paper discusses social impact assessments (SIA) for mining projects in light of the international principles and guidelines for such assessments and the academic literature in the field. The data consist of environmental impact assessment (EIA) programmes and reports for six mining projects that have started up in northern Finland in the 2000s. A first observation is that the role of the SIAs in the EIA programmes and reports studied was quite minor: measured in number of pages, the assessments account for three or four percent of the total. This study analyses the data collection, research methodology and conceptual premises used in the SIAs. It concludes that the assessments do not fully meet the high standards of the international principles and guidelines set out for them: for example, elderly men are over-represented in the data and no efforts were made to identify and bring to the fore vulnerable groups. Moreover, the reliability of the assessments is difficult to gauge, because the qualitative methods are not described and where quantitative methods were used, details such as non-response rates to questionnaires are not discussed. At the end of the paper, the SIAs are discussed in terms of Jürgen Habermas' theory of knowledge interests, with the conclusion that the assessments continue the empirical analytical tradition of the social sciences and exhibit a technical knowledge interest. -- Highlights: • Paper investigates social impact assessments in Finnish mining projects. • Role of social impact assessment is minor in whole EIA-process. • Mining SIAs give the voice for elderly men, vulnerable groups are not identified. • Assessment of SIAs is difficult because of lacking transparency in reporting. • SIAs belong to empirical analytical tradition with technical knowledge interest.

  17. From Postmodernism to Postmodern Consumer. The Impact on the Consumption Theory

    Directory of Open Access Journals (Sweden)

    Dhouha JAZIRI BOUAGINA

    2014-06-01

    Full Text Available In most cases, the research focused on the discussion of Modernism-Postmodernism dichotomy without explicitly bringing to light the impact of this transition on the theory of consumption. Hence, the latter presents the objective of this literature gist overview. Drawing on Firat & Venkatech’s researches and many others, first, we attempt to shed lights on fundamental theoretical issues: What is the postmodern reflection? What are the main characteristics of modernism and postmodernism? The main critics explaining the transition from Modernism to Postmodernism? Second, the discussion moves toward highlighting the conditions and characteristics of the postmodern consumer. In this case, we aim to stress its relationship with the concept of the consumption lived experience. Hence, this literature review translates a progressive and critical theoretical analysis by highlighting the close relationship of the postmodernism with the emergence of the experiential approach.

  18. An Evaluation of Financial Institutions: Impact on Consumption and Investment Using Panel Data and the Theory of Risk-Bearing.

    Science.gov (United States)

    Alem, Mauro; Townsend, Robert M

    2014-11-01

    The theory of the optimal allocation of risk and the Townsend Thai panel data on financial transactions are used to assess the impact of the major formal and informal financial institutions of an emerging market economy. We link financial institution assessment to the actual impact on clients, rather than ratios and non-performing loans. We derive both consumption and investment equations from a common core theory with both risk and productive activities. The empirical specification follows closely from this theory and allows both OLS and IV estimation. We thus quantify the consumption and investment smoothing impact of financial institutions on households including those running farms and small businesses. A government development bank (BAAC) is shown to be particularly helpful in smoothing consumption and investment, in no small part through credit, consistent with its own operating system, which embeds an implicit insurance operation. Commercial banks are smoothing investment, largely through formal savings accounts. Other institutions seem ineffective by these metrics.

  19. Chemical bonding and electronic-structure in MAX phases as viewed by X-ray spectroscopy and density functional theory

    Science.gov (United States)

    Magnuson, Martin; Mattesini, Maurizio

    2017-01-01

    This is a critical review of MAX-phase carbides and nitrides from an electronic-structure and chemical bonding perspective. This large group of nanolaminated materials is of great scientific and technological interest and exhibit a combination of metallic and ceramic features. These properties are related to the special crystal structure and bonding characteristics with alternating strong M-C bonds in high-density MC slabs, and relatively weak M-A bonds between the slabs. Here, we review the trend and relationship between the chemical bonding, conductivity, elastic and magnetic properties of the MAX phases in comparison to the parent binary MX compounds with the underlying electronic structure probed by polarized X-ray spectroscopy. Spectroscopic studies constitute important tests of the results of state-of-the-art electronic structure density functional theory that is extensively discussed and are generally consistent. By replacing the elements on the M, A, or X-sites in the crystal structure, the corresponding changes in the conductivity, elasticity, magnetism and other materials properties makes it possible to tailor the characteristics of this class of materials by controlling the strengths of their chemical bonds.

  20. Biomass burning aerosol over the Amazon during SAMBBA: impact of chemical composition on radiative properties

    Science.gov (United States)

    Morgan, William; Allan, James; Flynn, Michael; Darbyshire, Eoghan; Hodgson, Amy; Liu, Dantong; O'shea, Sebastian; Bauguitte, Stephane; Szpek, Kate; Langridge, Justin; Johnson, Ben; Haywood, Jim; Longo, Karla; Artaxo, Paulo; Coe, Hugh

    2014-05-01

    Biomass burning represents one of the largest sources of particulate matter to the atmosphere, resulting in a significant perturbation to the Earth's radiative balance coupled with serious impacts on public health. Globally, biomass burning aerosols are thought to exert a small warming effect but with the uncertainty being 4 times greater than the central estimate. On regional scales, the impact is substantially greater, particularly in areas such as the Amazon Basin where large, intense and frequent burning occurs on an annual basis for several months. Absorption by atmospheric aerosols is underestimated by models over South America, which points to significant uncertainties relating to Black Carbon (BC) aerosol properties. Initial results from the South American Biomass Burning Analysis (SAMBBA) field experiment, which took place during September and October 2012 over Brazil on-board the UK Facility for Airborne Atmospheric Measurement (FAAM) BAe-146 research aircraft, are presented here. Aerosol chemical composition was measured by an Aerodyne Aerosol Mass Spectrometer (AMS) and a DMT Single Particle Soot Photometer (SP2). The physical, chemical and optical properties of the aerosols across the region will be characterized in order to establish the impact of biomass burning on regional air quality, weather and climate. The aircraft sampled a range of conditions including sampling of pristine Rainforest, fresh biomass burning plumes, regional haze and elevated biomass burning layers within the free troposphere. The aircraft sampled biomass burning aerosol across the southern Amazon in the states of Rondonia and Mato Grosso, as well as in a Cerrado (Savannah-like) region in Tocantins state. This presented a range of fire conditions, both in terms of their number, intensity, vegetation-type and their combustion efficiencies. Near-source sampling of fires in Rainforest environments suggested that smouldering combustion dominated, while flaming combustion dominated

  1. The dual impact of Freud's death and Freud's death instinct theory on the history of psychoanalysis.

    Science.gov (United States)

    Bergmann, Martin S

    2011-10-01

    Since I have ranged over a rather large territory in this presentation I will summarize my main points. I claim that the very way Freud created psychoanalysis made it impossible for it to continue to grow and develop as a unified movement after his death. Unlike other sciences, psychoanalysis had no way of differentiating its basic findings from what is yet to be discovered. I then reintroduced my differentiation between heretics, modifiers, and extenders, claiming that after Freud’s death there was less opportunity for heretics and more space for modifiers. I assigned a crucial role to the fact that Anna Freud did not succeed in expelling the Kleinians. In the second part of the paper I presented the view of those who made use of Freud’s death instinct theory and those who opposed it. Many analysts preferred to ignore dealing with it rather than state their opposition. My presentation was biased in favor of those who chose to work with the death instinct as a clinical reality,highlighting Ferenczi’s construction. I made the claim, so far as I know never made before, that Freud’s death instinct theory had a traumatic impact on the psychoanalytic movement because it greatly limited the belief in the curative power of our therapeutic work. After his announcement of the dual-instinct theory Freud withdrew his interest in psychoanalysis as a method of cure. By doing so he inflicted a narcissistic wound on psychoanalysis. I believe that the creativity of psychoanalysis will improve if we face this difficult chapter in our history.

  2. Molecular symmetry and group theory a programmed introduction to chemical applications

    CERN Document Server

    Vincent, Alan

    2013-01-01

    This substantially revised and expanded new edition of the bestselling textbook, addresses the difficulties that can arise with the mathematics that underpins the study of symmetry, and acknowledges that group theory can be a complex concept for students to grasp.Written in a clear, concise manner, the author introduces a series of programmes that help students learn at their own pace and enable to them understand the subject fully. Readers are taken through a series of carefully constructed exercises, designed to simplify the mathematics and give them a full understanding of how this

  3. Richard Rufus's theory of mixture: a medieval explanation of chemical combination.

    Science.gov (United States)

    Weisberg, Michael; Wood, Rega

    2003-05-01

    Richard Rufus of Cornwall offered a novel solution to the problem of mixture raised by Aristotle. The puzzle is that mixts or mixed bodies (blood, flesh, wood, etc.) seem to be unexplainable through logic, even though the world is full of them. Rufus's contribution to this long-standing theoretical debate is the development of a modal interpretation of certain Averroistic doctrines. Rufus's account, which posits that the elemental forms in a mixt are in accidental potential, avoids many of the problems that plagued non-atomistic medieval theories of mixture. This paper is an initial examination of Rufus' account.

  4. Chemical and dynamical impacts of stratospheric sudden warmings on Arctic ozone variability

    Science.gov (United States)

    Strahan, S. E.; Douglass, A. R.; Steenrod, S. D.

    2016-10-01

    We use the Global Modeling Initiative (GMI) chemistry and transport model with Modern-Era Retrospective Analysis for Research and Applications (MERRA) meteorological fields to quantify heterogeneous chemical ozone loss in Arctic winters 2005-2015. Comparisons to Aura Microwave Limb Sounder N2O and O3 observations show the GMI simulation credibly represents the transport processes and net heterogeneous chemical loss necessary to simulate Arctic ozone. We find that the maximum seasonal ozone depletion varies linearly with the number of cold days and with wave driving (eddy heat flux) calculated from MERRA fields. We use this relationship and MERRA temperatures to estimate seasonal ozone loss from 1993 to 2004 when inorganic chlorine levels were in the same range as during the Aura period. Using these loss estimates and the observed March mean 63-90°N column O3, we quantify the sensitivity of the ozone dynamical resupply to wave driving, separating it from the sensitivity of ozone depletion to wave driving. The results show that about 2/3 of the deviation of the observed March Arctic O3 from an assumed climatological mean is due to variations in O3 resupply and 1/3 is due to depletion. Winters with a stratospheric sudden warming (SSW) before mid-February have about 1/3 the depletion of winters without one and export less depletion to the midlatitudes. However, a larger effect on the spring midlatitude ozone comes from dynamical differences between warm and cold Arctic winters, which can mask or add to the impact of exported depletion.

  5. Impact of urbanization on water quality and chemical flux in urban streams: implications for management

    Science.gov (United States)

    Bushey, J. T.; Aragon-jose, A. T.; Perkins, C.; Lancaster, N.; Ulatowski, G.

    2012-12-01

    Contaminant source and biogeochemical processes are altered in urban ecosystems. Given the high impervious cover and altered hydrologic cycle, contaminant mobilization is particularly important during high discharge events. Many urban systems not only receive contaminant loading from stormwater, but also receive sewage contributions from combined sewer overflows (CSOs). Additionally, biogeochemical processes are altered by the changing chemistry and flashier hydrology. Management of contaminant loading often ignores these temporal shifts in speciation as well as the alteration of fate processes within the receiving water body, further compounding the difficult and challenging problem that many municipalities face of assessing ecological impacts. To assess potential changes in loading and chemical speciation we have collected stream water and sediment samples in the Park River sewershed (Hartford, CT) during base flow and events to assess potential for contaminant loading and mobilization. Six events have been collected to date. Trace metal, TSS and DOC concentrations increased with discharge. However, trace metal concentrations and flux values reflected the degree of urbanization and industry present in the watersheds. All samples contained low DOC with the majority of the flux occurring in the particulate phase. Dissolved transport with DOC, particularly for Hg, decreased with urbanization; however, the dominant phase, dissolved versus particulate, varied by storm. The degree of urbanization also increased TN flux as well as the distribution among N chemical species, with urbanized systems increasing in the NOx fraction. The altered watershed processes was also evident in an analysis of dissolved organic matter binding, with stormwater contributions contributing to higher microbial organic matter fractions as determined by EEMs. This shift in DOM quality has been linked to end member source contributions including forest, stormwater and sewage. Particulate

  6. The impact of impaired "Theory of Mind" on social interactions in schizophrenia.

    Science.gov (United States)

    Kosmidis, Mary H; Giannakou, Maria; Garyfallos, Giorgos; Kiosseoglou, Grigoris; Bozikas, Vassilis P

    2011-05-01

    Given the importance of social dysfunction in schizophrenia, many studies have explored how social cognition, and, particularly, Theory of Mind (ToM) may affect patients' social interactions. In the present study, we investigated the impact of ToM deficits on social interactions, taking into account overall neuropsychological functioning as well as clinical and demographic characteristics. We assessed 28 patients with schizophrenia and 30 healthy participants on a series of tasks including tests of ToM, neuropsychological tests focused on functions potentially relevant to ToM and role plays as an indicator of social interactions. Patients performed more poorly than healthy controls across most ToM and some of the neuropsychological tests. Correlations and hierarchical regression analyses indicated the impact of some, but not all, facets of ToM on patients' social interactions, over and above neuropsychological functioning, positive and negative symptom ratings, duration of illness and demographic characteristics. These findings suggest that remediation of ToM deficits in patients with schizophrenia may help to improve their social interactions.

  7. X-rays in protoplanetary disks: their impact on the thermal and chemical structure, a grid of models.

    NARCIS (Netherlands)

    Aresu, G.; Kamp, I.; Meijerink, R.; Woitke, P.; Thi, W. F.; Spaans, M.

    2011-01-01

    X-rays impact protoplanetary disks hydrostatic, thermal and chemical structure. The range of efficiency of X-rays is explored using a grid modelling approach: different parameters affects the structure of the disk, this determines different contribution of the X-ray radiation to the chemistry and th

  8. X-rays in protoplanetary disks : Their impact on the thermal and chemical structure, a grid of models

    NARCIS (Netherlands)

    Aresu, G.; Kamp, I.; Meijerink, R.; Woitke, P.; Thi, W. F.; Spaans, M.C.

    2011-01-01

    X-rays impact protoplanetary disks hydrostatic, thermal and chemical structure. The range of efficiency of X-rays is explored using a grid modelling approach: different parameters affects the structure of the disk, this determines different contribution of the X-ray radiation to the chemistry and th

  9. Impact of organic carbon and nutrients mobilized during chemical oxidation on subsequent bioremediation of a diesel-contaminated soil

    NARCIS (Netherlands)

    Sutton, N.B.; Grotenhuis, J.T.C.; Rijnaarts, H.H.M.

    2014-01-01

    Remediation with in situ chemical oxidation (ISCO) impacts soil organic matter (SOM) and the microbial community, with deleterious effects on the latter being a major hurdle to coupling ISCO with in situ bioremediation (ISB). We investigate treatment of a diesel-contaminated soil with Fenton’s reage

  10. Impact of poultry litter cake, cleanout, and bedding following chemical amendments on soil C and N mineralization

    Science.gov (United States)

    Poultry litter is a great alternative N source for crop production. However, recent poultry litter management changes and increased chemical amendment use may impact litter plant N availability. Thus, research was initiated to evaluate the effect that broiler house cake and total cleanout litter ame...

  11. 78 FR 7850 - Notice of Availability of Finding of No Significant Impact for the Proposed NOVA Chemicals Inc...

    Science.gov (United States)

    2013-02-04

    ...The purpose of this notice is to inform the public of the availability of the Department of State's Finding of No Significant Impact on the proposed NOVA Chemicals Inc. Line 20 Facilities Conversion Project. Under E.O. 13337 the Secretary of State is authorized to issue Presidential Permits for the construction, connection, operation, or maintenance at the borders of the United States, of......

  12. Understanding of the impact of chemicals on amphibians: a meta-analytic review.

    Science.gov (United States)

    Egea-Serrano, Andrés; Relyea, Rick A; Tejedo, Miguel; Torralva, Mar

    2012-07-01

    Many studies have assessed the impact of different pollutants on amphibians across a variety of experimental venues (laboratory, mesocosm, and enclosure conditions). Past reviews, using vote-counting methods, have described pollution as one of the major threats faced by amphibians. However, vote-counting methods lack strong statistical power, do not permit one to determine the magnitudes of effects, and do not compare responses among predefined groups. To address these challenges, we conducted a meta-analysis of experimental studies that measured the effects of different chemical pollutants (nitrogenous and phosphorous compounds, pesticides, road deicers, heavy metals, and other wastewater contaminants) at environmentally relevant concentrations on amphibian survival, mass, time to hatching, time to metamorphosis, and frequency of abnormalities. The overall effect size of pollutant exposure was a medium decrease in amphibian survival and mass and a large increase in abnormality frequency. This translates to a 14.3% decrease in survival, a 7.5% decrease in mass, and a 535% increase in abnormality frequency across all studies. In contrast, we found no overall effect of pollutants on time to hatching and time to metamorphosis. We also found that effect sizes differed among experimental venues and among types of pollutants, but we only detected weak differences among amphibian families. These results suggest that variation in sensitivity to contaminants is generally independent of phylogeny. Some publication bias (i.e., selective reporting) was detected, but only for mass and the interaction effect size among stressors. We conclude that the overall impact of pollution on amphibians is moderately to largely negative. This implies that pollutants at environmentally relevant concentrations pose an important threat to amphibians and may play a role in their present global decline.

  13. Theory of terahertz pumping of chemical environments in the condensed phase

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, Pankaj Kumar

    2015-12-15

    Newly emerged light-sources allow to generate fully synchronized, ultrashort and highly intense light pulses. With these light pulses, it is possible to initiate a process by a pump pulse and follow the dynamics via probe pulse in the femtosecond timescale. These pump-probe experiments play an important role for studying the chemical and biological processes in real time. Such techniques are also used to generate temperature-jump (T-jump) in ultrashort timescale to study the very fast kinetics of fundamental steps in chemical processes. Because of its biological and chemical relevance, T-jump experiments on liquid water have gained a lot of attention. Rather than acting as a passive environment, the dynamics of water during chemical and biological processes play a fundamental role in the solvation and stabilization of reaction intermediates. To target the O-H stretching mode of water with an infrared (IR) laser is a widely used mechanism to generate the T-jump in nanosecond to femtosecond timescales. With these techniques, T-jump has been limited only to few 10s of K so far. In this thesis, a new mechanism is investigated to generate T-jump up to few 100s of K in sub-ps timescale. The main portion of this thesis concentrates on the response of liquid water to sub-cycle THz pump pulses spectrally centered at 100 cm{sup -1} (∝3 THz). The THz pump pulse with intensity of 5 x 10{sup 12} W/cm{sup 2} transfers a large amount of energy to inter- and intramolecular vibrations of water in sub-ps timescale. After the pump pulse, water reaches to a quasiequilibrium state, which is a gas-like hot liquid. The large energy gain in water causes significant structural modifications and vibrational shifting, which can be probed by timeresolved coherent x-ray scattering and time-resolved IR spectroscopy, respectively. Here, the interaction of THz pulse with water molecules is investigated from clusters to bulk water. We find it to be mainly described via the interaction of

  14. Magnetic isotope effect and theory of atomic orbital hybridization to predict a mechanism of chemical exchange reactions.

    Science.gov (United States)

    Epov, Vladimir N

    2011-08-07

    A novel approach is suggested to investigate the mechanisms of chemical complexation reactions based on the results of Fujii with co-workers; they have experimentally observed that several metals and metalloids demonstrate mass-independent isotope fractionation during the reactions with the DC18C6 crown ether using solvent-solvent extraction. In this manuscript, the isotope fractionation caused by the magnetic isotope effect is used to understand the mechanisms of chemical exchange reactions. Due to the rule that reactions are allowed for certain electron spin states, and forbidden for others, magnetic isotopes show chemical anomalies during these reactions. Mass-independent fractionation is suggested to take place due to the hyperfine interaction of the nuclear spin with the electron spin of the intermediate product. Moreover, the sign of the mass-independent fractionation is found to be dependent on the element and its species, which is also explained by the magnetic isotope effect. For example, highly negative mass-independent isotope fractionation of magnetic isotopes was observed for reactions of DC18C6 with SnCl(2) species and with several Ru(III) chloro-species, and highly positive for reactions of this ether with TeCl(6)(2-), and with several Cd(II) and Pd(II) species. The atomic radius of an element is also a critical parameter for the reaction with crown ether, particularly the element ions with [Kr]4d(n)5s(m) electron shell fits the best with the DC18C6 crown ring. It is demonstrated that the magnetic isotope effect in combination with the theory of orbital hybridization can help to understand the mechanism of complexation reactions. The suggested approach is also applied to explain previously published mass-independent fractionation of Hg isotopes in other types of chemical exchange reactions.

  15. Applying FBD-power theory to analysing effective lighting devices’ impact on power quality and electric grid efficiency

    Directory of Open Access Journals (Sweden)

    Andrés Pavas

    2011-07-01

    Full Text Available Currently the impact of high efficient lighting devices such as compact fluorescent lamps (CFL and light emitting diodes (LED is an important concern for the electrotechnical community. This paper makes a contribution towards determining the impact of these devices on electric grid power quality and efficiency, proposed by means of applying FBD-power theory to the currents absorbed by CFLs and LEDs. An analysis of the waveform distortion regarding IEEE standard 519 and efficiency detriment quantification are presented.

  16. SIMS chemical and isotopic analysis of impact features from LDEF experiments AO187-1 and AO187-2

    Science.gov (United States)

    Stadermann, Frank J.; Amari, Sachiko; Foote, John; Swan, Pat; Walker, Robert M.; Zinner, Ernst

    1995-01-01

    Previous secondary ion mass spectrometry (SIMS) studies of extended impact features from LDEF capture cell experiment AO187-2 showed that it is possible to distinguish natural and man-made particle impacts based on the chemical composition of projectile residues. The same measurement technique has now been applied to specially prepared gold target impacts from experiment AO187-1 in order to identify the origins of projectiles that left deposits too thin to be analyzed by conventional energy-dispersive x-ray (EDX) spectroscopy. The results indicate that SIMS may be the method of choice for the analysis of impact deposits on a variety of sample surfaces. SIMS was also used to determine the isotopic compositions of impact residues from several natural projectiles. Within the precision of the measurements all analyzed residues show isotopically normal compositions.

  17. Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity

    Directory of Open Access Journals (Sweden)

    Roman F. Nalewajski

    2002-04-01

    Full Text Available Abstract: Recent studies on applications of the information theoretic concepts to molecular systems are reviewed. This survey covers the information theory basis of the Hirshfeld partitioning of molecular electron densities, its generalization to many electron probabilities, the local information distance analysis of molecular charge distributions, the charge transfer descriptors of the donor-acceptor reactive systems, the elements of a “thermodynamic” description of molecular charge displacements, both “vertical” (between molecular fragments for the fixed overall density and “horizontal” (involving different molecular densities, with the entropic representation description provided by the information theory. The average uncertainty measures of bond multiplicities in molecular “communication” systems are also briefly summarized. After an overview of alternative indicators of the information distance (entropy deficiency, missing information between probability distributions the properties of the “stockholder” densities, which minimize the entropy deficiency relative to the promolecule reference, are summarized. In particular, the surprisal analysis of molecular densities is advocated as an attractive information-theoretic tool in the electronic structure theory, supplementary to the familiar density difference diagrams. The subsystem information density equalization rules satisfied by the Hirshfeld molecular fragments are emphasized: the local values of alternative information distance densities of subsystems are equal to the corresponding global value, characterizing the molecule as a whole. These local measures of the information content are semi-quantitatively related to the molecular density difference function. In the density functional theory the effective external potentials of molecular fragments are defined, for which

  18. Theories of how the school environment impacts on student health: systematic review and synthesis.

    Science.gov (United States)

    Bonell, C P; Fletcher, A; Jamal, F; Wells, H; Harden, A; Murphy, S; Thomas, J

    2013-11-01

    Public-health interventions informed by theory can be more effective but complex interventions often use insufficiently complex theories. We systematically reviewed theories of how school environments influence health. We included 37 reports drawing on 24 theories. Narrative synthesis summarised and categorised theories. We then produced an integrated theory of school environment influences on student health. This integrated theory could inform complex interventions such as health promoting schools programmes. Using systematic reviews to develop theories of change might be useful for other types of 'complex' public-health interventions addressing risks at the individual and community levels.

  19. Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions.

    Science.gov (United States)

    Cheng, Gui-Juan; Zhang, Xinhao; Chung, Lung Wa; Xu, Liping; Wu, Yun-Dong

    2015-02-11

    Understanding the mechanisms of chemical reactions, especially catalysis, has been an important and active area of computational organic chemistry, and close collaborations between experimentalists and theorists represent a growing trend. This Perspective provides examples of such productive collaborations. The understanding of various reaction mechanisms and the insight gained from these studies are emphasized. The applications of various experimental techniques in elucidation of reaction details as well as the development of various computational techniques to meet the demand of emerging synthetic methods, e.g., C-H activation, organocatalysis, and single electron transfer, are presented along with some conventional developments of mechanistic aspects. Examples of applications are selected to demonstrate the advantages and limitations of these techniques. Some challenges in the mechanistic studies and predictions of reactions are also analyzed.

  20. The impact of semiconductor, electronics and optoelectronic industries on downstream perfluorinated chemical contamination in Taiwanese rivers

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Angela Yu-Chen [National Taiwan University, Graduate Institute of Environmental Engineering, No. 1, Sec. 4, Roosevelt Road, Taipei 10617, Taiwan (China)], E-mail: yuchenlin@ntu.edu.tw; Panchangam, Sri Chandana; Lo, Chao-Chun [National Taiwan University, Graduate Institute of Environmental Engineering, No. 1, Sec. 4, Roosevelt Road, Taipei 10617, Taiwan (China)

    2009-04-15

    This study provides the first evidence on the influence of the semiconductor and electronics industries on perfluorinated chemicals (PFCs) contamination in receiving rivers. We have quantified ten PFCs, including perfluoroalkyl sulfonates (PFASs: PFBS, PFHxS, PFOS) and perfluoroalkyl carboxylates (PFCAs: PFHxA, PFHpA, PFOA, PFNA, PFDA, PFUnA, PFDoA) in semiconductor, electronic, and optoelectronic industrial wastewaters and their receiving water bodies (Taiwan's Keya, Touchien, and Xiaoli rivers). PFOS was found to be the major constituent in semiconductor wastewaters (up to 0.13 mg/L). However, different PFC distributions were found in electronics plant wastewaters; PFOA was the most significant PFC, contributing on average 72% to the effluent water samples, followed by PFOS (16%) and PFDA (9%). The distribution of PFCs in the receiving rivers was greatly impacted by industrial sources. PFOS, PFOA and PFDA were predominant and prevalent in all the river samples, with PFOS detected at the highest concentrations (up to 5.4 {mu}g/L). - The semiconductor, electronics and optoelectronic industries are the primary source of PFC contamination in downstream aqueous environments.

  1. Nicolas Lémery (1645-1715 and his Physical-chemical Theory about Different Phenomena for Earth Sciences

    Directory of Open Access Journals (Sweden)

    Cándido Manuel GARCÍA CRUZ

    2016-06-01

    Full Text Available An unabridged translation of a work of Nicolas Lémery (1645–1715 is presented for the first time in Spanish, wherein this French chemist and apothecary attempts an explanation on physical and chemical basis of several significant phenomena in Earth Sciences, such as earthquakes, subterranean fires, hurricanes, lightning and thunder. This explanation had a common cause for all the aforementioned phenomena: the processes of mineral fermentation, in this case of sulfur and iron, as a heat source, within the corpuscular theory of matter and mechanistic philosophy, and likewise it represents an interesting contribution of the influence of chemistry on the incipient development of experimental geology at the dawn of the 18th Century. 

  2. Hydration of Krypton and Consideration of Clathrate Models of Hydrophobic Effects from the Perspective of Quasi-Chemical Theory

    CERN Document Server

    Ashbaugh, H S; Pratt, L R; Rempe, S B; Ashbaugh, Henry S.; Pratt, Lawrence R.; Rempe, Susan B.

    2002-01-01

    AIMD results on a liquid krypton-water system are compared to recent XAFS results for the radial hydration structure for a Kr atom in liquid water solution. The comparisons with the liquid solution results are satisfactory and significantly different from the radial distributions extracted from the data on the solid clathrate hydrate phase. The calculations also produce the coordination number distribution that can be examined for metastable coordination structures suggesting possibilities for clathrate-like organization; none are seen in these results. Clathrate pictures of hydrophobic hydration are discussed, as is the quasi-chemical theory that should provide a basis for clathrate pictures. Outer shell contributions are discussed and accurately estimated; they are positive and larger than the positive experimental hydration free energy of Kr(aq), implying that inner shell contributions must be negative. Clathrate-like inner shell coordination structures extracted from the simulation of the liquid, and then...

  3. Dempster-Shafer theory applied to regulatory decision process for selecting safer alternatives to toxic chemicals in consumer products.

    Science.gov (United States)

    Park, Sung Jin; Ogunseitan, Oladele A; Lejano, Raul P

    2014-01-01

    Regulatory agencies often face a dilemma when regulating chemicals in consumer products-namely, that of making decisions in the face of multiple, and sometimes conflicting, lines of evidence. We present an integrative approach for dealing with uncertainty and multiple pieces of evidence in toxics regulation. The integrative risk analytic framework is grounded in the Dempster-Shafer (D-S) theory that allows the analyst to combine multiple pieces of evidence and judgments from independent sources of information. We apply the integrative approach to the comparative risk assessment of bisphenol-A (BPA)-based polycarbonate and the functionally equivalent alternative, Eastman Tritan copolyester (ETC). Our results show that according to cumulative empirical evidence, the estimated probability of toxicity of BPA is 0.034, whereas the toxicity probability for ETC is 0.097. However, when we combine extant evidence with strength of confidence in the source (or expert judgment), we are guided by a richer interval measure, (Bel(t), Pl(t)). With the D-S derived measure, we arrive at various intervals for BPA, with the low-range estimate at (0.034, 0.250), and (0.097,0.688) for ETC. These new measures allow a reasonable basis for comparison and a justifiable procedure for decision making that takes advantage of multiple sources of evidence. Through the application of D-S theory to toxicity risk assessment, we show how a multiplicity of scientific evidence can be converted into a unified risk estimate, and how this information can be effectively used for comparative assessments to select potentially less toxic alternative chemicals.

  4. APPLICATION OF CHEMICALLY ACCELERATED BIOTREATMENT TO REDUCE RISKIN OIL-IMPACTED SOILS

    Energy Technology Data Exchange (ETDEWEB)

    J.R. Paterek; W.W.Bogan; V. Trbovic; W. Sullivan

    2003-01-07

    The drilling and operation of gas/petroleum exploratory wells and the operations of natural gas and petroleum production wells generate a number of waste materials that are usually stored and/or processed at the drilling/operations site. Contaminated soils result from drilling operations, production operations, and pipeline breaks or leaks where crude oil and petroleum products are released into the surrounding soil or sediments. In many cases, intrinsic biochemical remediation of these contaminated soils is either not effective or is too slow to be an acceptable approach. This project targeted petroleum-impacted soil and other wastes, such as soil contaminated by: accidental release of petroleum and natural gas-associated organic wastes from pipelines or during transport of crude oil or natural gas; production wastes (such as produced waters, and/or fuels or product gas). Our research evaluated the process designated Chemically-Accelerated Biotreatment (CAB) that can be applied to remediate contaminated matrices, either on-site or in situ. The Gas Technology Institute (GTI) had previously developed a form of CAB for the remediation of hydrocarbons and metals at Manufactured Gas Plant (MGP) sites and this research project expanded its application into Exploration and Production (E&P) sites. The CAB treatment was developed in this project using risk-based endpoints, a.k.a. environmentally acceptable endpoints (EAE) as the treatment goal. This goal was evaluated, compared, and correlated to traditional analytical methods (Gas Chromatography (GC), High Precision Liquid Chromatography (HPLC), or Gas Chromatography-Mass Spectrometry (CGMS)). This project proved that CAB can be applied to remediate E&P contaminated soils to EAE, i.e. those concentrations of chemical contaminants in soil below which there is no adverse affect to human health or the environment. Conventional approaches to risk assessment to determine ''how clean is clean'' for soils

  5. The impact of chemical evolution on the observable properties of stellar populations

    CERN Document Server

    Tosi, M P

    2000-01-01

    The major effects of the chemical evolution of galaxies on the characteristics of their stellar populations are reviewed. A few examples of how the observed stellar properties derived from colour--magnitude diagrams can constrain chemical evolution models are given.

  6. Chemical Species in the Vapor Phase of Hanford Double-Shell Tanks: Potential Impacts on Waste Tank Corrosion Processes

    Energy Technology Data Exchange (ETDEWEB)

    Felmy, Andrew R.; Qafoku, Odeta; Arey, Bruce W.; Boomer, Kayle D.

    2010-09-22

    The presence of corrosive and inhibiting chemicals on the tank walls in the vapor space, arising from the waste supernatant, dictate the type and degree of corrosion that occurs there. An understanding of how waste chemicals are transported to the walls and the affect on vapor species from changing supernatant chemistry (e.g., pH, etc.), are basic to the evaluation of risks and impacts of waste changes on vapor space corrosion (VSC). In order to address these issues the expert panel workshop on double-shell tank (DST) vapor space corrosion testing (RPP-RPT-31129) participants made several recommendations on the future data and modeling needs in the area of DST corrosion. In particular, the drying of vapor phase condensates or supernatants can form salt or other deposits at the carbon steel interface resulting in a chemical composition at the near surface substantially different from that observed directly in the condensates or the supernatants. As a result, over the past three years chemical modeling and experimental studies have been performed on DST supernatants and condensates to predict the changes in chemical composition that might occur as condensates or supernatants equilibrate with the vapor space species and dry at the carbon steel surface. The experimental studies included research on both the chemical changes that occurred as the supernatants dried as well as research on how these chemical changes impact the corrosion of tank steels. The chemical modeling and associated experimental studies were performed at the Pacific Northwest National Laboratory (PNNL) and the research on tank steel corrosion at the Savannah River National Laboratory (SRNL). This report presents a summary of the research conducted at PNNL with special emphasis on the most recent studies conducted in FY10. An overall summary of the project results as well as their broader implications for vapor space corrosion of the DST’s is given at the end of this report.

  7. Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD.

    Science.gov (United States)

    Aidas, Kęstutis; Lanevskij, Kiril; Kubilius, Rytis; Juška, Liutauras; Petkevičius, Daumantas; Japertas, Pranas

    2015-11-05

    Aqueous pK(a) of selected primary benzenesulfonamides are predicted in a systematic manner using density functional theory methods and the SMD solvent model together with direct and proton exchange thermodynamic cycles. Some test calculations were also performed using high-level composite CBS-QB3 approach. The direct scheme generally does not yield a satisfactory agreement between calculated and measured acidities due to a severe overestimation of the Gibbs free energy changes of the gas-phase deprotonation reaction by the used exchange-correlation functionals. The relative pK(a) values calculated using proton exchange method compare to experimental data very well in both qualitative and quantitative terms, with a mean absolute error of about 0.4 pK(a) units. To achieve this accuracy, we find it mandatory to perform geometry optimization of the neutral and anionic species in the gas and solution phases separately, because different conformations are stabilized in these two cases. We have attempted to evaluate the effect of the conformer-averaged free energies in the pK(a) predictions, and the general conclusion is that this procedure is highly too costly as compared with the very small improvement we have gained.

  8. Zinc phthalocyanine thin film and chemical analyte interaction studies by density functional theory and vibrational techniques.

    Science.gov (United States)

    Saini, G S S; Singh, Sukhwinder; Kaur, Sarvpreet; Kumar, Ranjan; Sathe, Vasant; Tripathi, S K

    2009-06-03

    Thin films of zinc phthalocyanine have been deposited on KBr and glass substrates by the thermal evaporation method and characterized by the x-ray diffraction, optical, infrared and Raman techniques. The observed x-ray diffraction and infrared absorption spectra of as-deposited thin films suggest the presence of an α crystalline phase. Infrared and Raman spectra of thin films after exposure to vapours of ammonia and methanol have also been recorded. Shifts in the position of some IR and Raman bands in the spectra of exposed films have been observed. Some bands also show changes in their intensity on exposure. Increased charge on the phthalocyanine ring and out-of-plane distortion of the core due to interaction between zinc phthalocyanine and vapour molecules involving the fifth coordination site of the central metal ion may be responsible for the band shifts. Changes in the intensity of bands are interpreted in terms of the lowering of molecular symmetry from D(4h) to C(4v) due to doming of the core. Molecular parameters and Mulliken atomic charges of zinc phthalocyanine and its complexes with methanol and ammonia have been calculated from density functional theory. The binding energy of the complexes have also been calculated. Calculated values of the energy for different complexes suggest that axially coordinated vapour molecules form the most stable complex. Calculated Mulliken atomic charges show net charge transfer from vapour molecules to the phthalocyanine ring for the most stable complex.

  9. Electro-chemical aspects of IPMCs within the framework of the theory of porous media

    Science.gov (United States)

    Leichsenring, P.; Serdas, S.; Wallmersperger, T.; Bluhm, J.; Schröder, J.

    2017-04-01

    Ionomeric polymer–metal composites (IPMCs) consist of an ionomer with bound anionic groups and mobile counterions. They are plated with noble impermeable metal cover layers. By application of an electric voltage, a transport of the mobile ions towards the respective electrode occurs. Due to local electrostatic and ionic forces, a local deformation of the IPMC can be observed. Therefore IPMCs are promising candidates for electrochemical transducers. In the present research, the chemo-electro-mechanical behavior of IPMCs is described within the framework of the theory of porous media. First, the field equations are derived with respect to the second law of thermodynamics. Second, a reduced set of equations for the chemo-electric behavior is formulated and discretized by applying the finite element method. In the numerical investigations a parametric study of the time and space dependent behavior is carried out in order to quantify the influence of different material compositions. Based on this study, the characteristic response of IPMC to the application of an electric voltage can be predicted. Concluding, the obtained computational framework is an excellent tool for the design of electrochemical transducers.

  10. Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol.

    Science.gov (United States)

    Moorthi, P P; Gunasekaran, S; Swaminathan, S; Ramkumaar, G R

    2015-02-25

    A collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of mannitol. The FT-IR and FT-Raman spectra of mannitol were recorded in the solid phase. The molecular geometry, vibrational frequencies, thermodynamic functions and atomic charges of mannitol in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking cc-pVDZ basis set. The complete vibrational assignments were performed on the basis of Total Energy Distribution (TED) of the vibrational modes. The UV absorption spectra of the title compound dissolved in water. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO methods. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of mannitol are calculated using B3LYP/cc-pVDZ and HF/cc-pVDZ methods on the finite-field approach. By using TD-DFT calculation, electronic absorption spectra of the title compound have been predicted and a good agreement with experimental one is established. In addition, the molecular electrostatic potential (MEP) have been investigated using theoretical calculations, the calculated HOMO and LUMO energies shows that the charge transfer within the molecule.

  11. New insights into the tropospheric oxidation of isoprene: combining field measurements, laboratory studies, chemical modelling and quantum theory.

    Science.gov (United States)

    Whalley, Lisa; Stone, Daniel; Heard, Dwayne

    2014-01-01

    In this chapter we discuss some of the recent work directed at further understanding the chemistry of our atmosphere in regions of low NO x , such as forests, where there are considerable emissions of biogenic volatile organic compounds, for example reactive hydrocarbons such as isoprene. Recent field measurements have revealed some surprising results, for example that OH concentrations are measured to be considerably higher than can be understood using current chemical mechanisms. It has also not proven possible to reconcile field measurements of other species, such as oxygenated VOCs, or emission fluxes of isoprene, using current mechanisms. Several complementary approaches have been brought to bear on formulating a solution to this problem, namely field studies using state-of-the-art instrumentation, chamber studies to isolate sub-sections of the chemistry, laboratory studies to measure rate coefficients, product branching ratios and photochemical yields, the development of ever more detailed chemical mechanisms, and high quality ab initio quantum theory to calculate the energy landscape for relevant reactions and to enable the rates of formation of products and intermediates for previously unknown and unstudied reactions to be predicted. The last few years have seen significant activity in this area, with several contrasting postulates put forward to explain the experimental findings, and here we attempt to synthesise the evidence and ideas.

  12. Impact of the 11 March, 2011, Tohoku earthquake and tsunami on the chemical industry

    Science.gov (United States)

    Krausmann, E.; Cruz, A. M.

    2012-04-01

    An earthquake of magnitude 9.0 occurred off the Pacific coast of Tohoku, Japan, on March 11, 2011, at 14:46:23 Japan Standard Time (5:46:23 UTC). It generated a tsunami 130 km off the coast of Miyagi Prefecture in northeast Japan, which inundated over 400 km2 of land. The death toll has reached >15,800 according to the Japan National Policy Agency with over 3,700 still missing as of 26 October 2011. Significant damage to or complete collapse of houses also resulted. The earthquake generated strong ground motion; nevertheless most damage was caused by the tsunami, which is a tribute to the effectiveness of Japan's earthquake damage reduction measures in saving lives and property. Nonetheless, the direct losses amount to more than 200 billion US dollars (not counting the costs of the accident at the Fukushima nuclear power plant). The earthquake and tsunami had a significant impact on all types of industry, and in particular on the petrochemical and chemical industry in the affected areas, resulting in hazardous-materials releases, fires and explosions and forcing businesses to interrupt production. These so-called Natech accidents pose an immediate or even long-term threat to the population and the environment, and can also interrupt the supply chain. Overall, the earthquake and tsunami took over 30% of Japan's oil production offline, and two refineries are still not or only partially in operation to repair the damage caused by the fires and explosions. The fire-fighting efforts could only be started 4 days after the disaster due to the absence of personnel that had been evacuated and because of the continuing tsunami alerts. In one of the affected refineries the fires could only be extinguished 10 days after the disasters. Many petrochemical and chemical companies reported problems either due to damage to facilities or because of power outages. In fact, in facilities that suffered no or only minor damage the resuming of operations was hampered by continuous

  13. Impact of a low intensity controlled-fire in some chemical soil properties.

    Science.gov (United States)

    Martínez-Murillo, Juan F.; Hueso-González, Paloma; Aranda-Gómez, Francisco; Damián Ruiz-Sinoga, José

    2014-05-01

    Some changes in chemical soil properties can be observed after fires of low intensities. pH and electric conductivity tend to increase, while C/N ratio decrease. In the case of organic matter, the content can increase due to the massive incorporation of necromass including, especially, plants and roots. The aim of this study is to assess the impact of low intensity and controlled fire in some soil properties in field conditions. El Pinarillo experimental area is located in South of Spain. Two set of closed plots were installed (24 m2: 12 m length x 2 m width). One of them was remained as control with the original vegetation cover (Mediterranean matorral: Rosmarinus officinalis, Cistus clusii, Lavandula stoechas, Chamaeropos humilis, Thymus baetica), and the other one was burnt in a controlled-fire in 2011. Weather conditions and water content of vegetation influenced in the intensity of fire (low). After the controlled-fire, soil surface sample (0-5 cm) were taken in both set of plots (B, burnt soil samples; C, control soil samples). Some soil chemical properties were analysed: organic matter content (OM), C/N ratio, pH and electrical conductivity (EC). Some changes were observed in B corroborating a controlled-fire of low intensity. pH remained equal after fire (B: pH=7.7±0.11; C: pH=7.7±0.04). An increment was obtained in the case of EC (B: EC=0.45 mScm-1±0.08 mScm-1; C: EC=0.35 mScm-1±0.07 mScm-1) and OM (B: OM=8.7%±3.8%; C: pH=7.3%±1.5%). Finally, C/N ratio decreased after fire respect to the control and initial conditions (B: C/N=39.0±14.6; C: C/N =46.5±10.2).

  14. Study of Environmental Impacts Before and After Using the Organic-Chemical Fertilizer in Rice Paddy Fields

    Directory of Open Access Journals (Sweden)

    Wipawee KHAMWICHIT

    2006-01-01

    Full Text Available The environmental impact of an organic-chemical fertilizer developed by the Institute of National Science and Technology has been studied at Bansrangsabaeng Posai Ubonratchathani. The study revealed that the values of pH, EC, OC, total N, available P, and exchangeable K in soils from two varieties of rice tested Kor-Khor 10 and         Kor-Khor 15 paddy fields are almost the same. The concentrations of VOC, NH3, and CH4 in the air from the rice paddy fields mentioned above are lower than 0.001 mg/m3 indicating no air pollution problems. Analysis of the water supply (ground water and surface water within the studied area before and after using organic-chemical fertilizer, found that most of the water supply parameters including pH, Total Hardness, TDS, SS, Fe, Mn, and   NO3-N were not significantly changed and all of them met water supply standards. In terms of surface water quality, slightly different values of pH, TDS, SS, NO3-N, TKN, PO4-P, BOD, COD, and DO were observed compared with a standard fertilizer. In conclusion, the organic-chemical fertilizer is a viable alternative to standard chemical fertilizer and may help to reduce the environmental impact of such chemicals upon the land.

  15. The impact of magnetic fields on the chemical evolution of the supernova-driven ISM

    Science.gov (United States)

    Pardi, A.; Girichidis, P.; Naab, T.; Walch, S.; Peters, T.; Heitsch, F.; Glover, S. C. O.; Klessen, R. S.; Wünsch, R.; Gatto, A.

    2017-03-01

    We present three-dimensional magneto-hydrodynamical simulations of the self-gravitating interstellar medium (ISM) in a periodic (256 pc)3 box with a mean number density of 0.5 cm-3. At a fixed supernova rate we investigate the multi-phase ISM structure, H2 molecule formation and density-magnetic field scaling for varying initial magnetic field strengths (0, 6 × 10-3, 0.3, 3 μG). All magnetic runs saturate at mass-weighted field strengths of ∼1-3 μG but the ISM structure is notably different. With increasing initial field strengths (from 6 × 10-3 to 3 μG) the simulations develop an ISM with a more homogeneous density and temperature structure, with increasing mass (from 5 to 85 per cent) and volume filling fractions (VFFs; from 4 to 85 per cent) of warm (300 105 K) and with a decreasing H2 mass fraction (from 70 to magnetic pressure dominates over the thermal pressure increases by a factor of 10, from 0.07 for an initial field of 6 × 10-3 μG to 0.7 for a 3 μG initial field. In all but the simulations with the highest initial field strength self-gravity promotes the formation of dense gas and H2, but does not change any other trends. We conclude that magnetic fields have a significant impact on the multi-phase, chemical and thermal structure of the ISM and discuss potential implications and limitations of the model.

  16. Daily and hourly chemical impact of springtime transboundary aerosols on Japanese air quality

    Directory of Open Access Journals (Sweden)

    T. Moreno

    2013-02-01

    Full Text Available The regular eastward drift of transboundary aerosol intrusions from the Asian mainland into the NW Pacific region has a pervasive impact on air quality in Japan, especially during springtime. Analysis of 24-h filter samples with Inductively Coupled Plasma Atomic Emission Spectroscopy (ICP-AES and Mass Spectrometry (ICP-MS, and hourly Streaker with Particle Induced X-ray Emission (PIXE samples collected continuously for six weeks reveal the chemistry of successive waves of natural mineral desert dust ("Kosa" and metalliferous sulphatic pollutants arriving in western Japan during spring 2011. The main aerosol sources recognised by Positive Matrix Factorization (PMF analysis of Streaker data are mineral dust and fresh sea salt (both mostly in the coarser fraction PM2.5–10, As-bearing sulphatic aerosol (PM0.1–2.5, metalliferous sodic particulate matter (PM interpreted as aged, industrially contaminated marine aerosol, and ZnCu-bearing aerosols. Whereas mineral dust arrivals are typically highly transient, peaking over a few hours, sulphatic intrusions build up and decline more slowly, and are accompanied by notable rises in ambient concentrations of metallic trace elements such as Pb, As, Zn, Sn and Cd. The magnitude of the loss in regional air quality due to the spread and persistence of pollution from mainland Asia is especially clear when cleansing oceanic air advects westward across Japan, removing the continental influence and reducing concentrations of the undesirable metalliferous pollutants by over 90%. Our new chemical database, especially the Streaker data, demonstrates the rapidly changing complexity of ambient air inhaled during these transboundary events, and implicates Chinese coal combustion as the main source of the anthropogenic aerosol component.

  17. A theory of synchrony by coupling through a diffusive chemical signal

    Science.gov (United States)

    Gou, Jia; Chiang, Wei-Yin; Lai, Pik-Yin; Ward, Michael J.; Li, Yue-Xian

    2017-01-01

    We formulate and analyze oscillatory dynamics associated with a model of dynamically active, but spatially segregated, compartments that are coupled through a chemical signal that diffuses in the bulk medium between the compartments. The coupling between each compartment and the bulk is due to both feedback terms to the compartmental dynamics and flux boundary conditions at the interface between the compartment and the bulk. Our coupled model consists of dynamically active compartments located at the two ends of a 1-D bulk region of spatial extent 2 L. The dynamics in the two compartments is modeled by Sel'kov kinetics, and the signaling molecule between the two-compartments is assumed to undergo both diffusion, with diffusivity D, and first-order, linear, bulk degradation. For the resulting PDE-ODE system, we construct a symmetric steady-state solution and analyze the stability of this solution to either in-phase synchronous or anti-phase synchronous perturbations about the midline x = L. The conditions for the onset of oscillatory dynamics, as obtained from a linearization of the steady-state solution, are studied using a winding number approach. Global branches of either in-phase or anti-phase periodic solutions, and their associated stability properties, are determined numerically. For the case of a linear coupling between the compartments and the bulk, with coupling strength β, a phase diagram, in the parameter space D versus β is constructed that shows the existence of a rather wide parameter regime where stable in-phase synchronized oscillations can occur between the two compartments. By using a Floquet-based approach, this analysis with linear coupling is then extended to determine Hopf bifurcation thresholds for a periodic chain of evenly-spaced dynamically active units. Finally, we consider one particular case of a nonlinear coupling between two active compartments and the bulk. It is shown that stable in-phase and anti-phase synchronous oscillations

  18. Quantum Theory of Rearrangement Collisions with Applications to Elementary Chemical Reactions.

    Science.gov (United States)

    Bowers, Mark Steven

    A three-dimensional, quantum mechanical, coupled channel distorted wave approximation is developed for calculating cross sections for rearrangement collisions between an atom and a diatomic molecule based on the transition (T matrix) formulation of molecular scattering. In this approximation, both entrance and exit channel wave functions are calculated from the inelastic vibrational and rotational close-coupling approximation, and these wave functions are used in the calculation of the T matrix elements for rearrangement. This method allows for the internal states of both the target and product molecule to be dynamically coupled following the motion of the atom, and the wave functions for the exit and entrance channel have the proper asymptotic behavior. Therefore, this method is capable of yielding more accurate results than those from most of the T matrix schemes employed so far. An efficient computational procedure for calculating cross sections is given utilizing parity conservation and by reducing the six-dimensional integral over complex-valued functions to a real-valued three-dimensional integral. Cross sections calculated from this method are presented for the isotopic reactions H+H(,2), D+H(,2), H+H(,2), and Mu+H(,2) using the most accurate available potential surface for energies in the threshold regions of these reactions, and these are compared to other theoretical results when possible. The calculated cross sections for the H+H(,2) reaction are found to be in excellent agreement with the converged close coupling results. Rate constants obtained from the cross sections show the same temperature dependence and are of the same order of magnitude as experimental results; however, the present results are about a factor of 2-3 smaller than the experimental values at lower temperatures for all systems studied. The results of this study indicate that the present method is capable of correctly predicting all reaction attributes of the elementary chemical

  19. Wildfire Ash: Chemical Composition, Ash-Soil Interactions and Environmental Impacts

    Science.gov (United States)

    Brook, Anna; Hamzi, Seham; Wittenberg, Lea

    2015-04-01

    Of the five classical factors of soil formation, climate, parent material, topography, time, organisms, and recently recognized human activity, it is the latter factor which discretely includes fire and post-burn impact. However, it is considered that soil undergoing fire just experience a temporary removal of the top organic horizon, thus slightly modified and often labeled as 'temporarily disturbed' soil or soil 'under restoration/rehabilitation'. In fact the suggested seventh factor, post-burned produced ash, can act both dependently and independently of the other soil forming factors (Levin et al., 2013; Certini 2013). They are interdependent in cases where ash influences occur on time scales similar to 'natural' soil formation (Keesstra et ai., 2014) such as changes in vegetation. On the other hand, in post-fire areas a strong dependency is expected between soil-water retention mechanism, climate and topography. Wild-land fires exert many changes on the physical, chemical, mineralogical, biological, and morphological properties of soil that, in turn, affect the soil's hydrology and nutrient flux, modifying its ability to support vegetation and resist erosion. The ash produced by forest fires is a complex mixture composed of organic and inorganic particles characterized by vary physical-chemical and morphological properties. The importance of this study is straightforwardly related to the frequency and large-scales wildfires in Mediterranean region. In fact, wildfires are major environmental and land management concern in the world, where the number and severity of wildfires has increased during the past decades (Bodi, 2013). Certini (2013) assumed that cumulatively all of the vegetated land is burned in about 31 years annually affecting 330-430 Mha (over 3% of the Earth's surface) and wide range of land cover types worldwide including forests, peatlands, shrublands and grasslands. Whereas, the fire is identified as an important factor in soil formation, the

  20. Why empathy has a beneficial impact on others in medicine: unifying theories.

    Science.gov (United States)

    Decety, Jean; Fotopoulou, Aikaterini

    2014-01-01

    The past decades have seen an explosion of studies on empathy in various academic domains including affective neuroscience, psychology, medicine, and economics. However, the volumes of research have almost exclusively focused on its evolutionary origins, development, and neurobiological bases, as well as how the experience of empathy is modulated by social context and interpersonal relationships. In the present paper, we examine a much less attended side of empathy: why it has a positive impact on others? After specifying what the construct of empathy encompasses, we briefly review the various effects of empathy on health outcomes in the domain of medicine. We then propose two non-mutually exclusive mechanistic explanations that contribute to explain the positive effects of physician empathy on patients. (1) The social baseline theory (SBT), building on social support research, proposes that the presence of other people helps individuals to conserve metabolically costly somatic and neural resources through the social regulation of emotion. (2) The free energy principle (FEP) postulates that the brain optimizes a (free energy) bound on surprise or its complement value to respond to environmental changes adaptively. These conceptualizations can be combined to provide a unifying integrative account of the benefits of physicians' empathetic attitude on their patients and how it plays a role in healing beyond the mere effect of the therapeutic alliance.

  1. 40Ar/39Ar ages of lunar impact glasses: Relationships among Ar diffusivity, chemical composition, shape, and size

    CERN Document Server

    Zellner, N E B

    2015-01-01

    Lunar impact glasses, quenched melts produced during cratering events on the Moon, have the potential to provide not only compositional information about both the local and regional geology of the Moon but also information about the impact flux over time. We present in this paper the results of 73 new 40Ar/39Ar analyses of well-characterized, inclusion-free lunar impact glasses and demonstrate that size, shape, chemical composition, fraction of radiogenic 40Ar retained, and cosmic ray exposure (CRE) ages are important for 40Ar/39Ar investigations of these samples. Specifically, analyses of lunar impact glasses from the Apollo 14, 16, and 17 landing sites indicate that retention of radiogenic 40Ar is a strong function of post-formation thermal history in the lunar regolith, size, and chemical composition. Based on the relationships presented in this paper, lunar impact glasses with compositions and sizes sufficient to have retained 90% of their radiogenic Ar during 750 Ma of cosmic ray exposure at time-integra...

  2. Implicit and Explicit Theory of Mind Reasoning in Autism Spectrum Disorders: The Impact of Experience

    Science.gov (United States)

    Schuwerk, Tobias; Vuori, Maria; Sodian, Beate

    2015-01-01

    This study aimed to investigate the relationship between explicit and implicit forms of Theory of Mind reasoning and to test the influence of experience on implicit Theory of Mind reasoning in individuals with autism spectrum disorders and in neurotypical adults. Results from two standard explicit Theory of Mind tasks are mixed: Individuals with…

  3. Thermal-mechanical-chemical responses of polymer-bonded explosives using a mesoscopic reactive model under impact loading.

    Science.gov (United States)

    Wang, XinJie; Wu, YanQing; Huang, FengLei

    2017-01-05

    A mesoscopic framework is developed to quantify the thermal-mechanical-chemical responses of polymer-bonded explosive (PBX) samples under impact loading. A mesoscopic reactive model is developed for the cyclotetramethylenetetranitramine (HMX) crystal, which incorporates nonlinear elasticity, crystal plasticity, and temperature-dependent chemical reaction. The proposed model was implemented in the finite element code ABAQUS by the user subroutine VUMAT. A series of three-dimensional mesoscale models were constructed and calculated under low-strength impact loading scenarios from 100m/s to 600m/s where only the first wave transit is studied. Crystal anisotropy and microstructural heterogeneity are responsible for the nonuniform stress field and fluctuations of the stress wave front. At a critical impact velocity (≥300m/s), a chemical reaction is triggered because the temperature contributed by the volumetric and plastic works is sufficiently high. Physical quantities, including stress, temperature, and extent of reaction, are homogenized from those across the microstructure at the mesoscale to compare with macroscale measurements, which will advance the continuum-level models. The framework presented in this study has important implications in understanding hot spot ignition processes and improving predictive capabilities in energetic materials.

  4. Dust Impact Monitor (DIM) onboard Rosetta/Philae: Comparison of experimental results and the theory behind the experiment

    Science.gov (United States)

    Flandes, Alberto; Krüger, Harald; Loose, Alexander; Sperl, Matthias; Jürgen Seidensticker, Klaus; Fischer, Hans-Herbert; Arnold, Walter

    2013-08-01

    The Dust Impact Monitor (DIM) experiment on board the Rosetta spacecraft's lander, Philae, is a cube with three sides covered with piezo-electric (PZT) sensors (total sensitive area: ≈70cm2), aimed at measuring the physical properties of millimetric and sub-millimetric dust particles that move near the surface of comet 67P/Churyumov - Gerasimenko. In this work we study the performance of the DIM Flight Spare (FS) unit based on impact experiments and compare the measurements with the sensor's expected theoretical behavior as derived from Hertz' theory of elastic impact. We present the results of impact experiments performed with spherical particles of different densities and elastic properties. We performed two types of experiments: (a) we analyze the performance of the different sensor sides under identical impacts, and (b) we investigate the performance of DIM under impacts of different materials and different impact speeds. We discuss the possible influence of the microstructure of the PZT sensor on the signal strength and its variation with position of the impacting particles. Our results show that the signal strength and the contact times measured with the DIM PZT sensors can be well approximated by Hertz' contact mechanics.

  5. MANAGEMENT OF PAH-IMPACTED SITES VIA IN SITU CHEMICAL CONTAINMENT AND MONITORING

    Science.gov (United States)

    On a world-wide basis the magnitude of environmental contamination problems involving polycyclic aromatic hydrocarbon (PAHs) is unmatched by any other group of organic chemicals. Despite the recognized limitations to PAH biodegradation (e.g., intrinsic chemical stability of the h...

  6. Modelling the chemically aged and mixed aerosols over the eastern central Atlantic Ocean-potential impacts

    NARCIS (Netherlands)

    Astitha, M.; Kallos, G.; Spyrou, C.; O'Hirok, W.; Lelieveld, J.; Denier Gon, H.A.C. van der

    2010-01-01

    Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size dis

  7. Chemically aged and mixed aerosols over the Central Atlantic Ocean - Potential impacts

    NARCIS (Netherlands)

    Astitha, M.; Kallos, G.; Spyrou, C.; O'Hirok, W.; Lelieveld, J.; Denier Gon, H.A.C. van der

    2010-01-01

    Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size dis

  8. 76 FR 76935 - Impact of Implementing the Chemical Weapons Convention (CWC) on Commercial Activities Involving...

    Science.gov (United States)

    2011-12-09

    ... the synthesis of other chemicals. In this regard, note that the CWC, CWCIA, and CWCR have the... whenever ``Schedule 1'' chemicals (e.g., nitrogen mustards) are produced as intermediates in the synthesis... captive use situation), consumed, transferred, or stored in the United States. Note that, if the CWC...

  9. Impact of sediment-seawater cation exchange on Himalayan chemical weathering fluxes

    Science.gov (United States)

    Lupker, Maarten; France-Lanord, Christian; Lartiges, Bruno

    2016-08-01

    Continental-scale chemical weathering budgets are commonly assessed based on the flux of dissolved elements carried by large rivers to the oceans. However, the interaction between sediments and seawater in estuaries can lead to additional cation exchange fluxes that have been very poorly constrained so far. We constrained the magnitude of cation exchange fluxes from the Ganga-Brahmaputra river system based on cation exchange capacity (CEC) measurements of riverine sediments. CEC values of sediments are variable throughout the river water column as a result of hydrological sorting of minerals with depth that control grain sizes and surface area. The average CEC of the integrated sediment load of the Ganga-Brahmaputra is estimated ca. 6.5 meq 100 g-1. The cationic charge of sediments in the river is dominated by bivalent ions Ca2+ (76 %) and Mg2+ (16 %) followed by monovalent K+ (6 %) and Na+ (2 %), and the relative proportion of these ions is constant among all samples and both rivers. Assuming a total exchange of exchangeable Ca2+ for marine Na+ yields a maximal additional Ca2+ flux of 28 × 109 mol yr-1 of calcium to the ocean, which represents an increase of ca. 6 % of the actual river dissolved Ca2+ flux. In the more likely event that only a fraction of the adsorbed riverine Ca2+ is exchanged, not only for marine Na+ but also Mg2+ and K+, estuarine cation exchange for the Ganga-Brahmaputra is responsible for an additional Ca2+ flux of 23 × 109 mol yr-1, while ca. 27 × 109 mol yr-1 of Na+, 8 × 109 mol yr-1 of Mg2+ and 4 × 109 mol yr-1 of K+ are re-absorbed in the estuaries. This represents an additional riverine Ca2+ flux to the ocean of 5 % compared to the measured dissolved flux. About 15 % of the dissolved Na+ flux, 8 % of the dissolved K+ flux and 4 % of the Mg2+ are reabsorbed by the sediments in the estuaries. The impact of estuarine sediment-seawater cation exchange appears to be limited when evaluated in the context of the long-term carbon cycle and

  10. The Lattice Compatibility Theory LCT: Physical and Chemical Arguments from the Growth Behavior of Doped Compounds in terms of Bandgap Distortion and Magnetic Effects

    Directory of Open Access Journals (Sweden)

    K. Boubaker

    2013-01-01

    Full Text Available Physical and chemical arguments for the recently discussed materials-related Lattice Compatibility Theory are presented. The discussed arguments are based on some differences of Mn ions incorporation kinetics inside some compounds. These differences have been evaluated and quantified in terms of alteration of bandgap edges, magnetic patterns, and Faraday effect.

  11. Characterization of Chemical Suicides in the United States and Its Adverse Impact on Responders and Bystanders

    Directory of Open Access Journals (Sweden)

    Ayana R. Anderson

    2016-11-01

    Full Text Available Introduction: A suicide trend that involves mixing household chemicals to produce hydrogen sulfide or hydrogen cyanide, commonly referred to as a detergent, hydrogen sulfide, or chemical suicide is a continuing problem in the United States (U.S.. Because there is not one database responsible for tracking chemical suicides, the actual number of incidents in the U.S. is unknown. To prevent morbidity and mortality associated with chemical suicides, it is important to characterize the incidents that have occurred in the U.S. Methods: The author analyzed data from 2011-2013 from state health departments participating in the Agency for Toxic Substances and Disease Registry’s National Toxic Substance Incidents Program (NTSIP. NTSIP is a web-based chemical incident surveillance system that tracks the public health consequences (e.g., morbidity, mortality from acute chemical releases. Reporting sources for NTSIP incidents typically include first responders, hospitals, state environmental agencies, and media outlets. To find chemical suicide incidents in NTSIP’s database, the author queried open text fields in the comment, synopsis, and contributing factors variables for potential incidents. Results: Five of the nine states participating in NTSIP reported a total of 22 chemical suicide incidents or attempted suicides during 2011-2013. These states reported a total of 43 victims: 15 suicide victims who died, seven people who attempted suicide but survived, eight responders, and four employees working at a coroner’s office; the remainder were members of the general public. None of the injured responders reported receiving HazMat technician-level training, and none had documented appropriate personal protective equipment. Conclusion: Chemical suicides produce lethal gases that can pose a threat to responders and bystanders. Describing the characteristics of these incidents can help raise awareness among responders and the public about the dangers of

  12. The impact of child health and nutrition on education in developing countries: theory, econometric issues, and recent empirical evidence.

    Science.gov (United States)

    Glewwe, Paul

    2005-06-01

    Analysis of the impact of child health and nutrition on subsequent school performance is hampered by many difficulties. Research using retrospective data is complicated by the possibility that unobserved factors may determine both nutrition and education outcomes, which will generate correlation between these two outcomes that is not necessarily causal. Randomized trials offer a clearer method for identifying causal relationships, but they are relatively rare and encounter several difficulties in practice. This paper examines theory, estimation strategies, and recent empirical evidence to assess the current state of knowledge on the impact of child health and nutrition on education outcomes in developing countries.

  13. Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation.

    Science.gov (United States)

    Silveira, Rodrigo L; Stoyanov, Stanislav R; Gusarov, Sergey; Skaf, Munir S; Kovalenko, Andriy

    2015-01-02

    Plant biomass recalcitrance, a major obstacle to achieving sustainable production of second generation biofuels, arises mainly from the amorphous cell-wall matrix containing lignin and hemicellulose assembled into a complex supramolecular network that coats the cellulose fibrils. We employed the statistical-mechanical, 3D reference interaction site model with the Kovalenko-Hirata closure approximation (or 3D-RISM-KH molecular theory of solvation) to reveal the supramolecular interactions in this network and provide molecular-level insight into the effective lignin-lignin and lignin-hemicellulose thermodynamic interactions. We found that such interactions are hydrophobic and entropy-driven, and arise from the expelling of water from the mutual interaction surfaces. The molecular origin of these interactions is carbohydrate-π and π-π stacking forces, whose strengths are dependent on the lignin chemical composition. Methoxy substituents in the phenyl groups of lignin promote substantial entropic stabilization of the ligno-hemicellulosic matrix. Our results provide a detailed molecular view of the fundamental interactions within the secondary plant cell walls that lead to recalcitrance.

  14. Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of Gallic acid imprinted polymers

    Science.gov (United States)

    Pardeshi, Sushma; Dhodapkar, Rita; Kumar, Anupama

    2013-12-01

    Gallic acid (GA) is known by its antioxidant, anticarcinogenic properties and scavenger activity against several types of harmful free radicals. Molecularly imprinted polymers (MIPs) are used in separation of a pure compound from complex matrices. A stable template-monomer complex generates the MIPs with the highest affinity and selectivity for the template. The quantum chemical computations based on density functional theory (DFT) was used on the template Gallic acid (GA), monomer acrylic acid (AA) and GA-AA complex to study the nature of interactions involved in the GA-AA complex. B3LYP/6-31+G(2d,2p) model chemistry was used to optimize their structures and frequency calculations. The effect of porogen acetonitrile (ACN) on complex formation was included by using polarizable continuum model (PCM). The results demonstrated the formation of a stable GA-AA complex through the intermolecular hydrogen bonding between carboxylic acid groups of GA and AA. The Mulliken atomic charge analysis and simulated vibrational spectra also supported the stable hydrogen bonding interaction between the carboxylic acid groups of GA and AA with minimal interference of porogen ACN. Further, simulations on GA-AA mole ratio revealed that 1:4 GA-AA was optimum for synthesis of MIP for GA.

  15. Modeling and simulation of the chemically induced swelling behavior of anionic polyelectrolyte gels by applying the theory of porous media

    Science.gov (United States)

    Leichsenring, Peter; Wallmersperger, Thomas

    2017-03-01

    Ionic hydrogels belong to the class of polyelectrolyte gels, also known as ionic gels. Their ability to swell or shrink under different environmental conditions such as change of pH, ion concentration or temperature make them promising materials for new sensoric or actuatoric devices. Numerical simulations play a crucial role for further developing hydrogel based devices. In the present contribution, a thermodynamically consistent continuum model based on the theory of porous media is derived. The governing field equations are solved on a one-dimensional domain by applying the finite element method. For the time discretization an Euler backward algorithm is implemented. The hydrogel swelling behavior is triggered by a chemical stimulus and is analyzed in space and time. Two mechanical configurations are considered: the hydrogel free swelling behavior and a mechanically clamped configuration, where the hydrogel swelling is hindered, are evaluated in detail. The presented results lead to a precise understanding of the chemo-electro-mechanical behavior and the driving pressure contributions.

  16. Quantifying impacts of coupled chemical and physical heterogeneity on water quality evolution during Aquifer Storage and Recovery

    Science.gov (United States)

    Deng, H.; Descourvieres, C.; Seibert, S.; Harris, B.; Atteia, O.; Siade, A. J.; Prommer, H.

    2014-12-01

    Aquifer storage and recovery (ASR) is an important water management option in water-scarce regions. During wet periods surplus water is injected into suitable aquifers for storage and later recovery. ASR sites are, however, also ideal natural laboratories that provide opportunities for studying coupled physical and geochemical processes and water quality evolution at field-scale under well-controlled hydrological conditions. In this study, we use reactive transport modelling to assess the impacts of physical and chemical heterogeneities on the water quality evolution during the injection of oxic surface water into the anoxic, pyrite-bearing Leederville aquifer in Perth, Western Australia. Physical heterogeneity was identified from geophysical well logs and time lapse temperature logs. Those data were used to define the spatial, depth-varying alternation of three lithofacies (sandstone, siltstone and clay). Chemical heterogeneity was incorporated through distinct chemical zones, based on data derived from a comprehensive pre-trial geochemical characterization and from dedicated laboratory respirometer experiments. Calibration of flow and conservative transport parameters was constrained by the spatially varying measured chloride breakthrough behavior. Subsequent reactive transport modeling discerned the key geochemical processes that affected the water quality evolution during ASR. Clearly identified processes included oxidation of pyrite, mineralization of sedimentary organic carbon, ion exchange, dissolution of calcite and precipitation of ferrihydrite and siderite. We use the calibrated model to analyze the individual and the combined effects of the physical and chemical heterogeneities on the chemical composition of the recovered water during ASR.

  17. Impact of environmental chemicals on the thyroid hormone function in pituitary rat GH3 cells

    DEFF Research Database (Denmark)

    Ghisari, Mandana; Bonefeld-Jørgensen, Eva

    2005-01-01

    -nonylphenol, 4-octylphenol), pesticides (prochloraz, iprodion, chlorpyrifos), PCB metabolites (OH-PCB 106, OH-PCB 121, OH-PCB 69) and brominated flame-retardants (tetrabromobisphenol A). The ED potential of a chemical was determined by its effect on the cell proliferation of TH-dependent rat pituitary GH3 cell...... line. All tested chemicals significantly interfered with the cell proliferation alone or upon co-treatment with T3. The growth of GH3 cells was stimulated by all tested chemicals, but 4-n-nonylphenol, 4-octylphenol, prochloraz and iprodion elicited an inhibitory effect on cell growth. In conclusion...

  18. Impact of Theory of Consumption Values Motives on Intention to Use Deal Sites

    DEFF Research Database (Denmark)

    Sudzina, Frantisek

    2016-01-01

    Deal sites became a widely used over the period of last several years. But there is still only a limited number of papers investigating their adoption and use from a customer perspective. Most of the research published on the topic is rather exploratory than using existing theories. The Theory of...... of Consumption Values is a marketing theory that explains purchase behavior. The aim of this paper is to test if the Theory of Consumption Values motives influence intention to use deal sites.......Deal sites became a widely used over the period of last several years. But there is still only a limited number of papers investigating their adoption and use from a customer perspective. Most of the research published on the topic is rather exploratory than using existing theories. The Theory...

  19. Meaning and impact of the notion of social contract in Rousseau and Kant. Scope and limitations in the democratic theory

    Directory of Open Access Journals (Sweden)

    Jefferson Jaramillo Marín

    2012-12-01

    Full Text Available This article reviews some of the similarities and differences about the political and legal foundation given to the notion of social contract by two modern thinkers: Jean Jacques Rousseau and Immanuel Kant. In the text, it is pointed the revolutionary part of the notion, from showing its principal meanings and impacts. Also, reflection is made on the scope and difficulties of the contractual proposal on the contemporary democratic theory.

  20. Male Fathead Minnow Urine-Based Metabolomics for Assessing Impacts of Chemical Stressors

    Science.gov (United States)

    We have developed the potential for profiling metabolites in urine from male fathead minnows (Pimephales promelas) to assess chemical exposures, using nuclear magnetic resonance (NMR) spectroscopy. Both one dimensional (1D) and two dimensional (2D) NMR spectroscopy was us...

  1. A path forward in the debate over health impacts of endocrine disrupting chemicals

    DEFF Research Database (Denmark)

    Zoeller, Robert T; Bergmann, Åke; Becher, Georg;

    2014-01-01

    Several recent publications reflect debate on the issue of "endocrine disrupting chemicals" (EDCs), indicating that two seemingly mutually exclusive perspectives are being articulated separately and independently. Considering this, a group of scientists with expertise in basic science, medicine...

  2. An Introduction to the Foundations of Chemical Information Theory. Tarski–Lesniewski Logical Structures and the Organization of Natural Sorts and Kinds

    Directory of Open Access Journals (Sweden)

    Jerry L. R. Chandler

    2017-01-01

    Full Text Available Organic mathematics is an applied mathematics of philosophical atomism. The order of the chemical elements in the table of elements is the source of order for the logical operations of addition and subtraction of atomic numbers. The inverse square laws of physics are the source of organization of subatomic structures of chemical atoms (atomic and molecular structures. These facts are foundational to the logic of the chemical sciences and are therefore the scientific basis for chemical information theory. The theories and facts of the chemical sciences are so perplex that several forms of symbolic representations are necessary to communicate the broad range of scientific concepts used to inquire into the nature of natural sorts and kinds. The logics proposed by Tarski, Lesniewski and Malatesta are applied to the construction of a numerical “spine” of perplex numbers representing atomic numbers as meta-symbols in meta-languages. The orbital angular momenta of certain collections of electrical particles (also known as “handedness” are critical components in constructing the logical propositions of the perplex number “spine”. Biological communication channels can function if and only if the natural sorts and kinds are consistent with the matching patterns of the optical isomers. The terms spinners and twisters are introduced to express the electro-mechanical torques necessary for encoding chemical information. This hypothesis can be tested by several categories of experiments, including clinical pharmaco-dynamics and clinical toxico-dynamics of dissymmetric isomers of different sorts and kinds.

  3. Flood pulse influence and anthropic impact on the chemical composition and energy content of Oryza glumaepatula in an Amazonian lake.

    Science.gov (United States)

    Enrich-Prast, A; Esteves, F A

    2005-08-01

    The aim of this research was to study the flood pulse influence and the anthropic impact caused by bauxite tailings on the chemical composition of O. glumaepatula in Batata lake (PA, Brazil). Sampling was carried out in stands of O. glumaepatula in the low-water, filling, high-water, and drawdown periods in impacted and natural areas of Batata lake. During the low-water and drawdown periods the stands of O. glumaepatula were exposed, and in the filling and high-water periods the water depth was respectively 1.4 and 3.8 m. The collected material was dried at 70 degrees C, ground, and concentrations of total phosphorus, total nitrogen, organic carbon, and energy content were determined. The results indicate that the biomass increase, caused by the rise in water level, has a dilution effect on nitrogen and phosphorus concentrations in O. glumaepatula. The energy contents did not present significant differences in any of the studied periods. The results suggest that from the low water to filling period, nitrogen becomes more limiting to O. glumaepatula in the impacted area, whereas phosphorus becomes more limiting in the natural area. The population of O. glumaepatula contributes to the recovery of the impacted area of Batata lake as the detritus from this species accumulates over the sediment. This accumulation impedes future re-suspension of the bauxite tailings and increases the organic matter and nutrient concentrations in the impacted sediment.

  4. Brief Instrumental School-Based Mentoring for Middle School Students: Theory and Impact

    Science.gov (United States)

    McQuillin, Samuel D.; Lyons, Michael D.

    2016-01-01

    This study evaluated the efficacy of an intentionally brief school-based mentoring program. This academic goal-focused mentoring program was developed through a series of iterative randomized controlled trials, and is informed by research in social cognitive theory, cognitive dissonance theory, motivational interviewing, and research in academic…

  5. Towards validating use of self reported health (SRH) for community-based studies: Impact of environmental chemicals, sociodemographic variables, depression, and clinical indicators of health and nutrition

    Science.gov (United States)

    Environmental health impact assessment (HIA) studies, should consider social, behavioral, nutritional, dietary, environmental exposure and health risk factors at both the individual and community levels. Chemicals measured in blood or urine are often evaluated in relation to one ...

  6. Hydrogeo-chemical impacts of air sparging remediation on a semi-confined aquifer: evidences from field monitoring and modeling.

    Science.gov (United States)

    Fan, W; Yang, Y S; Lu, Y; Du, X Q; Zhang, G X

    2013-01-01

    Air sparging (AS) was explored for remediation of a petroleum contaminated semi-confined groundwater system in NE China. Physical, hydro-chemical and hydraulic behaviors in subsurface environment during AS were investigated with support of modeling to understand the hydrogeo-chemical impacts of AS on the aquifer. The responses of groundwater, dissolved oxygen and temperature indicated that the radius of influence of AS was up to 8-9 m, and a 3D boundary of the zone of influence (ZOI) was accordingly obtained with volume of 362 m(3). Water mounding unlike normal observations was featured by continuous up-lift and blocked dissipation. AS induced water displacement was calculated showing no obvious spreading of contaminant plume under this AS condition. Slug tests were employed before and after AS to reveal that the physical perturbation led to sharp increase in permeability and porosity. Modeling indicated that the regional groundwater flow field was not affected by AS except the physical perturbation in ZOI. Hydro-chemically increase of pH and Eh, and reduction of TDS, electrical conductivity and bicarbonate were observed in ZOI during AS. PHREEQC modeling inferred that these chemical phenomena were induced by the inorganic carbon transfer during air mixing.

  7. Dynamics, Miscibility, and Morphology in Polymer-Molecule Blends: The Impact of Chemical Functionality

    KAUST Repository

    Do, Khanh

    2015-10-22

    In the quest to improve the performance of organic bulk-heterojunction solar cells, many recent efforts have focused on developing molecular and polymer alternatives to commonly used fullerene acceptors. Here, molecular dynamics simulations are used to investigate polymer-molecule blends comprised of the polymer donor poly(3-hexylthiophene) (P3HT) with a series of acceptors based on trialkylsilylethynyl-substituted pentacene. A matrix of nine pentacene derivatives, consisting of systematic chemical variation both in the nature of the alkyl groups and electron-withdrawing moieties appended to the acene, is used to draw connections between the chemical structure of the acene acceptor and the nanoscale properties of the polymer-molecule blend. These connections include polymer and molecular diffusivity, donor-acceptor packing and interfacial (contact) area, and miscibility. The results point to the very significant role that seemingly modest changes in chemical structure play during the formation of polymer-molecule blend morphologies.

  8. Assessing the regional impact of Indonesian biomass burning emissions based on organic molecular tracers and chemical mass balance modeling

    Directory of Open Access Journals (Sweden)

    G. Engling

    2014-01-01

    Full Text Available Biomass burning activities commonly occur in Southeast Asia (SEA, and are particularly intense in Indonesia during dry seasons. The effect of biomass smoke emissions on air quality in the city state of Singapore was investigated during a haze episode in October 2006. Substantially increased levels of airborne particulate matter (PM and associated chemical species were observed during the haze period. Specifically, the enhancement in the concentration of molecular tracers for biomass combustion such as levoglucosan by as much as two orders of magnitude and diagnostic ratios of individual organic compounds indicated that biomass burning emissions caused a regional smoke haze episode due to their long-range transport by prevailing winds. With the aid of air mass back trajectories and chemical mass balance modeling, large-scale forest and peat fires in Sumatra and Kalimantan were identified as the sources of the smoke aerosol, exerting a significant impact on air quality in downwind areas, such as Singapore.

  9. Assessing the regional impact of indonesian biomass burning emissions based on organic molecular tracers and chemical mass balance modeling

    Science.gov (United States)

    Engling, G.; He, J.; Betha, R.; Balasubramanian, R.

    2014-08-01

    Biomass burning activities commonly occur in Southeast Asia (SEA), and are particularly intense in Indonesia during the dry seasons. The effect of biomass smoke emissions on air quality in the city state of Singapore was investigated during a haze episode in October 2006. Substantially increased levels of airborne particulate matter (PM) and associated chemical species were observed during the haze period. Specifically, the enhancement in the concentration of molecular tracers for biomass combustion such as levoglucosan by as much as two orders of magnitude and the diagnostic ratios of individual organic compounds indicated that biomass burning emissions caused a regional smoke haze episode due to their long-range transport by prevailing winds. With the aid of air mass backward trajectories and chemical mass balance modeling, large-scale forest and peat fires in Sumatra and Kalimantan were identified as the sources of the smoke aerosol, exerting a significant impact on air quality in downwind areas, such as Singapore.

  10. Olive oil pilot-production assisted by pulsed electric field: impact on extraction yield, chemical parameters and sensory properties.

    Science.gov (United States)

    Puértolas, Eduardo; Martínez de Marañón, Iñigo

    2015-01-15

    The impact of the use of pulsed electric field (PEF) technology on Arroniz olive oil production in terms of extraction yield and chemical and sensory quality has been studied at pilot scale in an industrial oil mill. The application of a PEF treatment (2 kV/cm; 11.25 kJ/kg) to the olive paste significantly increased the extraction yield by 13.3%, with respect to a control. Furthermore, olive oil obtained by PEF showed total phenolic content, total phytosterols and total tocopherols significantly higher than control (11.5%, 9.9% and 15.0%, respectively). The use of PEF had no negative effects on general chemical and sensory characteristics of the olive oil, maintaining the highest quality according to EU legal standards (EVOO; extra virgin olive oil). Therefore, PEF could be an appropriate technology to improve olive oil yield and produce EVOO enriched in human-health-related compounds, such as polyphenols, phytosterols and tocopherols.

  11. Reactions of 1-naphthyl radicals with ethylene. Single pulse shock tube experiments, quantum chemical, transition state theory, and multiwell calculations.

    Science.gov (United States)

    Lifshitz, Assa; Tamburu, Carmen; Dubnikova, Faina

    2008-02-07

    The reactions of 1-naphthyl radicals with ethylene were studied behind reflected shock waves in a single pulse shock tube, covering the temperature range 950-1200 K at overall densities behind the reflected shocks of approximately 2.5 x 10(-5) mol/cm3. 1-Iodonaphthalene served as the source for 1-naphthyl radicals as its C-I bond dissociation energy is relatively small. It is only approximately 65 kcal/mol as compared to the C-H bond strength in naphthalene which is approximately 112 kcal/mol and can thus produce naphthyl radicals at rather low reflected shock temperatures. The [ethylene]/[1-iodo-naphthalene] ratio in all of the experiments was approximately 100 in order to channel the free radicals into reactions with ethylene rather than iodonaphthalene. Four products resulting from the reactions of 1-naphthyl radicals with ethylene were found in the post shock samples. They were vinyl naphthalene, acenaphthene, acenaphthylene, and naphthalene. Some low molecular weight aliphatic products at rather low concentrations, resulting from the attack of various free radicals on ethylene were also found in the shocked samples. In view of the relatively low temperatures employed in the present experiments, the unimolecular decomposition rate of ethylene is negligible. Three potential energy surfaces describing the production of vinyl naphthalene, acenaphthene, and acenaphthylene were calculated using quantum chemical methods and rate constants for the elementary steps on the surfaces were calculated using transition state theory. Naphthalene is not part of the reactions on the surfaces. Acenaphthylene is obtained only from acenaphthene. A kinetics scheme containing 27 elementary steps most of which were obtained from the potential energy surfaces was constructed and computer modeling was performed. An excellent agreement between the experimental yields of the four major products and the calculated yields was obtained.

  12. APPLICATION OF CHEMICALLY ACCELERATED BIOTREATMENT TO REDUCE RISK IN OIL-IMPACTED SOILS

    Energy Technology Data Exchange (ETDEWEB)

    J.R. Paterek; W.W. Bogan; L.M. Lahner; A. May

    2000-04-01

    The overall program objective is to develop and evaluate integrated biological/physical/chemical co-treatment strategies for the remediation of wastes associated with the exploration and production of fossil energy. The specific objectives of this project are: chemical accelerated biotreatment (CAB) technology development for enhanced site remediation, application of the risk based analyses to define and support the rationale for environmental acceptable endpoints (EAE) for exploration and production wastes, and evaluate both the technological technologies in conjugation for effective remediation of hydrocarbon contaminated soils from E&P sites in the USA.

  13. APPLICATION OF CHEMICALLY ACCELERATED BIOTREATMENT TO REDUCE RISK IN OIL-IMPACTED SOILS

    Energy Technology Data Exchange (ETDEWEB)

    J.R. Paterek; W.W. Bogan; L.M. Lahner; V. Trbovic; E. Korach

    2001-05-01

    The overall program objective is to develop and evaluate integrated biological/physical/chemical co-treatment strategies for the remediation of wastes associated with the exploration and production of fossil energy. The specific objectives of this project are: chemical accelerated biotreatment (CAB) technology development for enhanced site remediation, application of the risk based analyses to define and support the rationale for environmental acceptable endpoints (EAE) for exploration and production wastes, and evaluate both the technological technologies in conjugation for effective remediation of hydrocarbon contaminated soils from E&P sites in the USA.

  14. Impact analysis of different chemical pre-treatments on colour of apple discs during drying process

    OpenAIRE

    D. Magdić; Lukinac, Jasmina; Jokić, Stela; Čačić-Kenjerić, F.; Bilić, M.; Velić, D.

    2009-01-01

    The main purpose of this study was to compare colour changes of chemically pre-treated dried apple discs. Changes were observed by chromameter in L*a*b* colour model by using Minolta chromameter CR-400 and by image analysis system in RGB colour model. Apple discs variety "Gold Rush" were pre-treated and dried in laboratory tray drier at drying temperature 70 °C and at airflow velocity of 1.5 ms-1. Different chemical pre-treatments were applied on apple discs (dipping in 0.5% ascorbic acid sol...

  15. The Impact of the South Asia High Bimodality on the Chemical Composition of the Upper Troposphere and Lower Stratosphere

    Institute of Scientific and Technical Information of China (English)

    YAN Ren-Chang; BIAN Jian-Chun; FAN Qiu-Jun

    2011-01-01

    The South Asia High (SAH) is the dominant feature of the circulation in the upper troposphere and lower stratosphere (UTLS) during the boreal summer, and the upper tropospheric anticyclonic circulation extends into the lower stratosphere. The preferred locations of the center of the SAH occur in two different regions, and the center can be located over the Iranian Plateau or over the Tibetan Plateau. This bimodality has an impact on the distribution of chemical constituents in the UTLS region. We analyzed water vapor (H20), carbon monoxide (CO), and ozone (03) data derived from the Aura Microwave Limb Sounder (MLS) and total column ozone data from the Ozone Monitoring Instrument (OMI). For the Iranian Plateau mode of the SAH, the tropospheric tracers exhibited a positive anomaly over the Iranian Plateau and a negative anomaly over the Tibetan Plateau, whereas the stratospheric tracer exhibited a negative and a positive anomaly over the Iranian Plateau and the Tibetan Plateau, respectively. For the Tibetan Plateau mode, however, the distribution of the anomaly was the reverse of that found for the chemical species in the UTLS region. Furthermore, the locations of the extrema within the anomaly seemed to differ across chemical species. The anomaly extrema for H20 occurred in the vicinity of the SAH ridgeline, whereas CO and O3 exhibited a northward shift of 4-8 degrees. These impacts of the variation in the SAH on the chemical constitutes in the UTLS region can be attributed in part to the dynamical structure delineated by the tropopause field and the temperature field at 100 hPa.

  16. Accessing the Impact of Sea-Salt Emissions on Aerosol Chemical Formation and Deposition Over Pearl River Delta, China

    Science.gov (United States)

    Fan, Q.; Wang, X.; Liu, Y.; Wu, D.; Chan, P. W.; Fan, S.; Feng, Y.

    2015-12-01

    Sea-salt aerosol (SSA) emissions have a significant impact on aerosol pollution and haze formation in the coastal areas. In this study, Models-3/CMAQ modeling system was utilized to access the impact of SSA emissions on aerosol chemical formation and deposition over Pearl River Delta (PRD), China in July 2006. More SSAs were transported inland from the open-ocean under the southeast wind in summertime. Two experiments (with and without SSA emissions in the CMAQ model) were set up to compare the modeling results with each other. The results showed that the increase of sulfate concentrations were more attributable to the primary emissions of coarse SO42- particles in SSA, while the increase of nitrate concentrations were more attributable to secondary chemical formations, known as the mechanisms of chloride depletion in SSA. In the coastal areas, 17.62 % of SO42-, 26.6% of NO3- and 38.2% of PM10 were attributed to SSA emissions, while those portions were less than 1% in the inland areas. The increases of PM10 and its components due to SSA emissions resulted in higher deposition fluxes over PRD, particularly in the coastal areas, except for the wet deposition of nitrate. Nitrate was more sensitive to SSA emissions in chemical formations than sulfate and dry deposition of aerosol was also more sensitive than that for wet deposition. Process analysis of sulfate and nitrate was applied to find out the difference of physical and chemical mechanisms between Guangzhou (the inland areas) and Zhuhai (the coastal areas). The negative contributions of dry deposition process to both sulfate and nitrate concentrations increased if SSA emissions were taken into account in the model, especially for Zhuhai. The negative contributions of cloud process also increased due to cloud scavenging and wet deposition process. In the coastal area, the gas-to-particle conversions became more active with high contributions of aerosol process to nitrate concentrations.

  17. Modeling of photolysis rates over Europe: impact on chemical gaseous species and aerosols

    Directory of Open Access Journals (Sweden)

    E. Real

    2010-07-01

    Full Text Available This paper evaluates the impact of photolysis rate calculation on European air composition and air quality monitoring. In particular, the impact of cloud parametrisation and the impact of aerosols on photolysis rates are analysed. Photolysis rates are simulated using the Fast-JX photolysis scheme and gas and aerosol concentrations over Europe are simulated with the regional model Polair3D of the Polyphemus platform. The photolysis scheme is first use to update the clear sky tabulation used in the previous Polair3D version. Important differences in photolysis rates are simulated, mainly due to updated cross-sections in the Fast-JX scheme. In the previous Polair3D version, clouds were taken into account by multiplying the clear-sky photolysis rates using a correction factor. In a second stage, the impact of clouds is taken into account more accurately by simulating them directly in the photolysis scheme. Differences in photolysis rates inside clouds are as high as differences between simulations with and without clouds. Outside clouds, the differences are small. The largest difference in gas concentrations is simulated for OH with a mean increase of its tropospheric burden of 4 to 5%.

    To take into account the impact of aerosols on photolysis rates, Polair3D and Fast-JX are coupled. Photolysis rates are updated every hour. Large impact on photolysis rates is observed at the ground, decreasing with altitude. The aerosol species that impact the most photolysis rates is dust especially in South Europe. Strong impact is also observed over anthropogenic emission regions (Paris, The Po and the Ruhr Valley where mainly nitrate and sulphate reduced the incoming radiation. Differences in photolysis rates lead to changes in gas concentrations, with the largest impact simulated for OH and NO concentrations. At the ground, monthly mean concentrations of both species are reduced over Europe by around 10 to 14% and their tropospheric burden by around 10

  18. Impact of synthetic biology and metabolic engineering on industrial production of fine chemicals

    DEFF Research Database (Denmark)

    Jullesson, David; David, Florian; Pfleger, Brian

    2015-01-01

    Industrial bio-processes for fine chemical production are increasingly relying on cell factories developed through metabolic engineering and synthetic biology. The use of high throughput techniques and automation for the design of cell factories, and especially platform strains, has played...

  19. Reactive hydro- end chlorocarbons in the troposphere and lower stratosphere : sources, distributions, and chemical impact

    NARCIS (Netherlands)

    Scheeren, H.A.

    2003-01-01

    The work presented in this thesis focuses on measurements of chemical reactive C2 C7 non-methane hydrocarbons (NMHC) and C1 C2 chlorocarbons with atmospheric lifetimes of a few hours up to about a year. The group of reactive chlorocarbons includes the most abundant atmospheric species with large

  20. Impact of Seminal Chemical Elements on the Oxidative Balance in Bovine Seminal Plasma and Spermatozoa

    OpenAIRE

    Eva Tvrdá; Norbert Lukáč; Monika Schneidgenová; Jana Lukáčová; Csaba Szabó; Zofia Goc; Agnieszka Greń; Peter Massányi

    2013-01-01

    Mutual relationships between selected chemical elements (Na, K, Fe, Cu, Mg, and Zn), basic motility characteristics (motility and progressive motility), and markers of the oxidative balance (superoxide dismutase, catalase, glutathione, albumin, and malondialdehyde) were investigated in bovine seminal plasma and spermatozoa. Computer assisted sperm analysis was used to assess the motility parameters; mineral concentrations were determined by the voltammetric method and flame absorption spectro...

  1. Social and Legal Aspects of Chemistry: A New Course to Develop Understanding of the Societal Impact of Chemistry and the Interplay between Chemical Issues and the Courts.

    Science.gov (United States)

    Levy, George C.

    1995-01-01

    Describes a course in which societal themes of risk/reward analysis and public policy are supplemented with concepts of scientific journalism, public opinion, and law. Topic areas include environmental chemicals and their impact, basic introduction to organic chemistry, and consumer chemicals. Contains 20 references. (DDR)

  2. Theory and experiments characterizing hypervelocity impact plasmas on biased spacecraft materials

    Science.gov (United States)

    Lee, Nicolas; Close, Sigrid; Goel, Ashish; Lauben, David; Linscott, Ivan; Johnson, Theresa; Strauss, David; Bugiel, Sebastian; Mocker, Anna; Srama, Ralf

    2013-03-01

    Space weather including solar activity and background plasma sets up spacecraft conditions that can magnify the threat from hypervelocity impacts. Hypervelocity impactors include both meteoroids, traveling between 11 and 72 km/s, and orbital debris, with typical impact speeds of 10 km/s. When an impactor encounters a spacecraft, its kinetic energy is converted over a very short timescale into energy of vaporization and ionization, resulting in a small, dense plasma. This plasma can produce radio frequency (RF) emission, causing electrical anomalies within the spacecraft. In order to study this phenomenon, we conducted ground-based experiments to study hypervelocity impact plasmas using a Van de Graaff dust accelerator. Iron projectiles ranging from 10-16 g to 10-11 g were fired at speeds of up to 70 km/s into a variety of target materials under a range of surface charging conditions representative of space weather effects. Impact plasmas associated with bare metal targets as well as spacecraft materials were studied. Plasma expansion models were developed to determine the composition and temperature of the impact plasma, shedding light on the plasma dynamics that can lead to spacecraft electrical anomalies. The dependence of these plasma properties on target material, impact speed, and surface charge was analyzed. Our work includes three major results. First, the initial temperature of the impact plasma is at least an order of magnitude lower than previously reported, providing conditions more favorable for sustained RF emission. Second, the composition of impact plasmas from glass targets, unlike that of impact plasmas from tungsten, has low dependence on impact speed, indicating a charge production mechanism that is significant down to orbital debris speeds. Finally, negative ion formation has a strong dependence on target material. These new results can inform the design and operation of spacecraft in order to mitigate future impact-related space weather

  3. Chemical fingerprint and impact of shipping emissions over a western Mediterranean metropolis: Primary and aged contributions

    Energy Technology Data Exchange (ETDEWEB)

    Pey, Jorge, E-mail: jorge.pey@univ-amu.fr [Institute of Environmental Assessment and Water Research, IDÆA-CSIC, 08034 Barcelona (Spain); Aix-Marseille Université, CNRS, LCE FRE 3416, 13331 Marseille (France); Department of Epidemiology, Lazio Region, 00198 Roma (Italy); Pérez, Noemí [Institute of Environmental Assessment and Water Research, IDÆA-CSIC, 08034 Barcelona (Spain); Department of Epidemiology, Lazio Region, 00198 Roma (Italy); Cortés, Joaquim [Autoriat Portuaria de Barcelona, 08002 Barcelona (Spain); Alastuey, Andrés; Querol, Xavier [Institute of Environmental Assessment and Water Research, IDÆA-CSIC, 08034 Barcelona (Spain)

    2013-10-01

    An intensive monitoring campaign was carried out in the harbor of Barcelona (Spain) to quantify the contribution of primary shipping emissions (PSE) on PM{sub 10}. Chemical composition of inorganic species, as well as OC and EC, was completed, and a source apportionment analysis by Positive Matrix Factorization was conducted. Among the 6 sources extracted, two were linked to harbor emissions: dusty materials released in different areas along the harbor and fuel–oil combustion. On average, harbor emissions accounted for 31% of the PM{sub 10} mass. Since the chemical signature of PSE was not determined neither their contribution was obtained, additional approaches were followed and mainly consisted in: 1) the evaluation of V/Ni and V/Cu ratios to identify those days affected by PSE; 2) the identification of the chemical components increasing under the influence of PSE; 3) the calculation of the daily and average PSE from their experimentally-determined chemical signature and the experimental concentrations of vanadium. As a result, the contribution of PSE was estimated in 0.84 μg m{sup −3} (2.7% of PM{sub 10}) and the residual fuel–oil combustion factor (3.6 μg m{sup −3}, 12% of PM{sub 10}) was interpreted as aged shipping emissions. The present study splits the contribution of shipping emissions into primary and aged, and highlights the importance of atmospheric mixing and aging processes in western Mediterranean atmospheres. In the case of shipping emissions, the aged products were found to be dominant with respect to the primary ones even in the vicinity of the source. Highlights: • Primary and aged shipping emissions were quantified. • An experimental chemical profile for primary shipping emissions is provided. • Aged shipping emissions prevailed even in the proximity of the emission source.

  4. Field Marshal Slim -- Theoretical Thinking and the Impact of Theory on Campaign Planning

    Science.gov (United States)

    2012-05-17

    results 8 Paul Davidson Reynolds, A Primer in Theory Construction (MA: Allyn and Bacon , 1971), 3...of John Boyd (New York: Routledge Taylor and Francis Group, 2007), 231. 10 Karl E. Weick and Kathleen M. Sutcliffe, “Organizing and the Process of...Davidson Reynolds. A Primer in Theory Construction. MA: Allyn and Bacon , 1971. Posen, Barry R. The Sources of Military Doctrine: France, Britain, and

  5. Impact of organic carbon and nutrients mobilized during chemical oxidation on subsequent bioremediation of a diesel-contaminated soil.

    Science.gov (United States)

    Sutton, Nora B; Grotenhuis, Tim; Rijnaarts, Huub H M

    2014-02-01

    Remediation with in situ chemical oxidation (ISCO) impacts soil organic matter (SOM) and the microbial community, with deleterious effects on the latter being a major hurdle to coupling ISCO with in situ bioremediation (ISB). We investigate treatment of a diesel-contaminated soil with Fenton's reagent and modified Fenton's reagent coupled with a subsequent bioremediation phase of 187d, both with and without nutrient amendment. Chemical oxidation mobilized SOM into the liquid phase, producing dissolved organic carbon (DOC) concentrations 8-16 times higher than the untreated field sample. Higher aqueous concentrations of nitrogen and phosphorous species were also observed following oxidation; NH4(+) increased 14-172 times. During the bioremediation phase, dissolved carbon and nutrient species were utilized for microbial growth-yielding DOC concentrations similar to field sample levels within 56d of incubation. In the absence of nutrient amendment, the highest microbial respiration rates were correlated with higher availability of nitrogen and phosphorus species mobilized by oxidation. Significant diesel degradation was only observed following nutrient amendment, implying that nutrients mobilized by chemical oxidation can increase microbial activity but are insufficient for bioremediation. While all bioremediation occurred in the first 28d of incubation in the biotic control microcosm with nutrient amendment, biodegradation continued throughout 187d of incubation following chemical oxidation, suggesting that chemical treatment also affects the desorption of organic contaminants from SOM. Overall, results indicate that biodegradation of DOC, as an alternative substrate to diesel, and biological utilization of mobilized nutrients have implications for the success of coupled ISCO and ISB treatments.

  6. Chemical projectile-target interaction and liquid immiscibility in impact glass from the Wabar craters, Saudi Arabia

    Science.gov (United States)

    Hamann, Christopher; Hecht, Lutz; Ebert, Matthias; Wirth, Richard

    2013-11-01

    Impact glasses are usually strongly affected by secondary alteration and chemical weathering. Thus, in order to understand relevant formation processes, detailed petrographic studies on unweathered impact glasses are necessary as preserved heterogeneities in quenched impact glasses may serve as a tool to better understand their genesis. Here, we report on petrography and microchemistry of impact glasses from the Wabar impact craters (Saudi Arabia) that, with an age of ∼300 years, are among the youngest terrestrial impact craters. The fact that parts of the IIIAB iron meteorite have survived impact and subsequent weathering is granting Wabar a special role among the presently 184 confirmed terrestrial impact structures. Electron microprobe analysis (EMPA) and transmission electron microscopy (TEM) obtained on the black impact melt/glass variety at Wabar suggest that meteoritic Fe was selectively mixed with high-silica target melt at high temperatures due to selective oxidation, resulting in high Fe/Ni ratios for the black melt (37 on average, individual values range from 13 to 449) and low Fe/Ni ratios for projectile droplets ("FeNi spheres" with a Fe/Ni ratio of 3 on average; Fe/Ni ratio for the meteorite is ∼12). The black melt shows emulsion textures that are the result of silicate liquid immiscibility. Liquid-liquid phase-separation resulted in the formation of a poorly polymerized, ultrabasic melt (Lfe) rich in divalent cations like Fe2+, Ca2+, or Mg2+, that is dispersed in a highly polymerized, high-silica melt (Lsi) matrix. The typical Wabar black melt emulsion displays a spheres-in-a-matrix texture of ∼10-20% Lfe homogeneously dispersed in the form of two sets of spheres and droplets (10-30 nm and 0.1-0.4 μm in diameter) in ∼80-90% Lsi matrix, plus occasionally disseminated FeNi spheres. Around large (>10 μm) FeNi spheres, however, the typical emulsion texture changes to ∼21% Lsi dispersed in ∼79% Lfe. This change of texture is interpreted as

  7. The Hercules Cluster Environment Impact on the Chemical History of Star-Forming Galaxies

    Science.gov (United States)

    Petropoulou, V.; VíLchez, J. M.; Iglesias-Páramo, J.; Papaderos, P.

    In this work we study the effects of the Hercules cluster environment on the chemical history of star-forming (SF) galaxies. For this purpose we have derived the gas metallicities, the mean stellar metallicities and ages, the masses and the luminosities of our sample of galaxies. We have found that our Hercules SF galaxies are either chemically evolved spirals with nearly flat oxygen gradients, or less metal-rich dwarf galaxies which appear to be the "newcomers" in the cluster. Most Hercules SF galaxies follow well defined mass-metallicity and luminosity-metallicity sequences; nevertheless significant outliers to these relations have been identified, illustrating how environmental effects can provide a physical source of dispersion in these fundamental relations.

  8. Impact of synthetic biology and metabolic engineering on industrial production of fine chemicals.

    Science.gov (United States)

    Jullesson, David; David, Florian; Pfleger, Brian; Nielsen, Jens

    2015-11-15

    Industrial bio-processes for fine chemical production are increasingly relying on cell factories developed through metabolic engineering and synthetic biology. The use of high throughput techniques and automation for the design of cell factories, and especially platform strains, has played an important role in the transition from laboratory research to industrial production. Model organisms such as Saccharomyces cerevisiae and Escherichia coli remain widely used host strains for industrial production due to their robust and desirable traits. This review describes some of the bio-based fine chemicals that have reached the market, key metabolic engineering tools that have allowed this to happen and some of the companies that are currently utilizing these technologies for developing industrial production processes.

  9. The impact of local geochemical variability on quantifying hillslope soil production and chemical weathering

    Science.gov (United States)

    Heimsath, Arjun M.; Burke, Benjamin C.

    2013-10-01

    Soil-mantled upland landscapes are widespread across the habitable world, support extensive life, and are the interface between the atmosphere, hydrosphere, and lithosphere but typically are not cultivated. Soil found across such landscapes fits the conceptual framework of a physically mobile layer derived from the underlying parent material along with some locally derived organic content. The extent and persistence of these upland soils depend on the long-term balance between soil production and erosion. Here we briefly review methods used to quantify the physical and chemical processes of soil production and erosion and revisit three granitic study areas in southeastern Australia and northern California that enabled early quantification of the soil production function and topographic controls on chemical weathering. We then present new major and trace element data from 2-m by 2-m pits dug at each field site to quantify local variability of Zr concentrations and the chemical index of alteration (CIA), weathering indices used to determine chemical weathering rates and extents in soils and saprolites. Using both new and previously published data, we compare differences between local variability and regional, as well as intersite variability of these important indices. For each of the 2-m pits, we collected 25 samples and found that the simple mean and the 2σ standard deviation best describe the local variation in the data. We also find that the variability in the 2-m pit data lies within variability observed in the same data from samples collected in individual soil pits across each of the field sites and that the differences between sites are consistent with previously published results. These observations highlight the importance of quantifying local scale variability in studies that use similar, multifaceted measurements to quantify hillslope soil production and erosion processes.

  10. Reactive hydro- end chlorocarbons in the troposphere and lower stratosphere : sources, distributions, and chemical impact

    OpenAIRE

    H. A. Scheeren

    2003-01-01

    The work presented in this thesis focuses on measurements of chemical reactive C2 C7 non-methane hydrocarbons (NMHC) and C1 C2 chlorocarbons with atmospheric lifetimes of a few hours up to about a year. The group of reactive chlorocarbons includes the most abundant atmospheric species with large natural sources, which are chloromethane (CH3Cl), dichloromethane (CH2Cl2), and trichloromethane (CHCl3), and tetrachloroethylene (C2Cl4) with mainly anthropogenic sources. The NMHC and chlorocarbons ...

  11. Modelling the chemically aged and mixed aerosols over the eastern central Atlantic Ocean – potential impacts

    Directory of Open Access Journals (Sweden)

    M. Astitha

    2010-07-01

    Full Text Available Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size distribution, using chemistry-transport models, satellite data and in situ measurements. We focus on August 2005, a period with intense hurricane and tropical storm activity over the Atlantic Ocean. A mixture of anthropogenic (sulphates, nitrates, natural (desert dust, sea salt and chemically aged (sulphate and nitrate on dust aerosols is found entering the hurricane genesis region, most likely interacting with clouds in the area. Results from our modelling study suggest rather small amounts of accumulation mode desert dust, sea salt and chemically aged dust aerosols in this Atlantic Ocean region. Aerosols of smaller size (Aitken mode are more abundant in the area and in some occasions sulphates of anthropogenic origin and desert dust are of the same magnitude in terms of number concentrations. Typical aerosol number concentrations are derived for the vertical layers near shallow cloud formation regimes, indicating that the aerosol number concentration can reach several thousand particles per cubic centimetre. The vertical distribution of the aerosols shows that the desert dust particles are often transported near the top of the marine cloud layer as they enter into the region where deep convection is initiated. The anthropogenic sulphate aerosol can be transported within a thick layer and enter the cloud deck through multiple ways (from the top, the base of the cloud, and by entrainment. The sodium (sea salt related aerosol is mostly found below the cloud base. The results of this work may provide insights relevant for studies that consider aerosol influences on cloud processes and storm development in the Central Atlantic region.

  12. Chemically aged and mixed aerosols over the Central Atlantic Ocean – potential impacts

    Directory of Open Access Journals (Sweden)

    H. A. C. Denier van der Gon

    2010-02-01

    Full Text Available Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size distribution, using chemistry-transport models, satellite data and in situ measurements. We focus on August 2005, a period with intense hurricane and tropical storm activity over the Atlantic Ocean. A mixture of anthropogenic (sulphates, nitrates, natural (desert dust, sea salt and chemically aged (sulphate and nitrate on dust aerosols is found entering the hurricane genesis region, most likely interacting with clouds in the area. Results from our modelling study suggest rather small amounts of accumulation mode desert dust, sea salt and chemically aged dust aerosols in this Atlantic Ocean region. Aerosols of smaller size (Aitken mode are more abundant in the area and in some occasions sulphates of anthropogenic origin and desert dust are of the same magnitude in terms of number concentrations. Typical aerosol number concentrations are derived for the vertical layers near shallow cloud formation regimes, designating that the aerosol number concentration can reach several thousand particles per cubic centimetre. The vertical distribution of the aerosols indicates that the desert dust particles are often transported near the top of the marine cloud layer as they enter into the region where deep convection is initiated. The anthropogenic sulphate aerosol can be transported within a thick layer and enter the cloud deck through multiple ways (from the top, the base of the cloud and entrainment. The sodium (sea salt related aerosol is mostly found below the cloud base. The results of this work may provide insights relevant for studies that consider aerosol influences on cloud processes and storm development in the Central Atlantic region.

  13. Chemically aged and mixed aerosols over the Central Atlantic Ocean - potential impacts

    Science.gov (United States)

    Astitha, M.; Kallos, G.; Spyrou, C.; O'Hirok, W.; Lelieveld, J.; Denier van der Gon, H. A. C.

    2010-02-01

    Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size distribution, using chemistry-transport models, satellite data and in situ measurements. We focus on August 2005, a period with intense hurricane and tropical storm activity over the Atlantic Ocean. A mixture of anthropogenic (sulphates, nitrates), natural (desert dust, sea salt) and chemically aged (sulphate and nitrate on dust) aerosols is found entering the hurricane genesis region, most likely interacting with clouds in the area. Results from our modelling study suggest rather small amounts of accumulation mode desert dust, sea salt and chemically aged dust aerosols in this Atlantic Ocean region. Aerosols of smaller size (Aitken mode) are more abundant in the area and in some occasions sulphates of anthropogenic origin and desert dust are of the same magnitude in terms of number concentrations. Typical aerosol number concentrations are derived for the vertical layers near shallow cloud formation regimes, designating that the aerosol number concentration can reach several thousand particles per cubic centimetre. The vertical distribution of the aerosols indicates that the desert dust particles are often transported near the top of the marine cloud layer as they enter into the region where deep convection is initiated. The anthropogenic sulphate aerosol can be transported within a thick layer and enter the cloud deck through multiple ways (from the top, the base of the cloud and entrainment). The sodium (sea salt related) aerosol is mostly found below the cloud base. The results of this work may provide insights relevant for studies that consider aerosol influences on cloud processes and storm development in the Central Atlantic region.

  14. Modelling the chemically aged and mixed aerosols over the eastern central Atlantic Ocean - potential impacts

    Science.gov (United States)

    Astitha, M.; Kallos, G.; Spyrou, C.; O'Hirok, W.; Lelieveld, J.; Denier van der Gon, H. A. C.

    2010-07-01

    Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size distribution, using chemistry-transport models, satellite data and in situ measurements. We focus on August 2005, a period with intense hurricane and tropical storm activity over the Atlantic Ocean. A mixture of anthropogenic (sulphates, nitrates), natural (desert dust, sea salt) and chemically aged (sulphate and nitrate on dust) aerosols is found entering the hurricane genesis region, most likely interacting with clouds in the area. Results from our modelling study suggest rather small amounts of accumulation mode desert dust, sea salt and chemically aged dust aerosols in this Atlantic Ocean region. Aerosols of smaller size (Aitken mode) are more abundant in the area and in some occasions sulphates of anthropogenic origin and desert dust are of the same magnitude in terms of number concentrations. Typical aerosol number concentrations are derived for the vertical layers near shallow cloud formation regimes, indicating that the aerosol number concentration can reach several thousand particles per cubic centimetre. The vertical distribution of the aerosols shows that the desert dust particles are often transported near the top of the marine cloud layer as they enter into the region where deep convection is initiated. The anthropogenic sulphate aerosol can be transported within a thick layer and enter the cloud deck through multiple ways (from the top, the base of the cloud, and by entrainment). The sodium (sea salt related) aerosol is mostly found below the cloud base. The results of this work may provide insights relevant for studies that consider aerosol influences on cloud processes and storm development in the Central Atlantic region.

  15. Impact of Biofield Treatment on Chemical and Thermal Properties of Cellulose and Cellulose Acetate

    OpenAIRE

    Trivedi, Mahendra Kumar

    2015-01-01

    Cellulose being an excellent biopolymer has cemented its place firmly in many industries as a coating material, textile, composites, and biomaterial applications. In the present study, we have investigated the effect of biofield treatment on physicochemical properties of cellulose and cellulose acetate. The cellulose and cellulose acetate were exposed to biofield and further the chemical and thermal properties were investigated. X-ray diffraction study asserted that the biofield treatment did...

  16. A Unified Theory of Impact Crises and Mass Extinctions: Quantitative Tests

    Science.gov (United States)

    Rampino, Michael R.; Haggerty, Bruce M.; Pagano, Thomas C.

    1997-01-01

    Several quantitative tests of a general hypothesis linking impacts of large asteroids and comets with mass extinctions of life are possible based on astronomical data, impact dynamics, and geological information. The waiting of large-body impacts on the Earth derive from the flux of Earth-crossing asteroids and comets, and the estimated size of impacts capable of causing large-scale environmental disasters, predict that impacts of objects greater than or equal to 5 km in diameter (greater than or equal to 10 (exp 7) Mt TNT equivalent) could be sufficient to explain the record of approximately 25 extinction pulses in the last 540 Myr, with the 5 recorded major mass extinctions related to impacts of the largest objects of greater than or equal to 10 km in diameter (greater than or equal to 10(exp 8) Mt Events). Smaller impacts (approximately 10 (exp 6) Mt), with significant regional environmental effects, could be responsible for the lesser boundaries in the geologic record.

  17. IMPACTS OF HISTORIC AND CURRENT-USE CHEMICALS IN WESTERN NATIONAL PARKS

    Science.gov (United States)

    The Western Airborne Contaminants Assessment Project (WACAP) is an interagency effort to determine if airborne contaminants such as semi-volatile organic compounds (sacs) and metals(e.g. mercury) are impacting National Parks in the western United States. Remote, high elev...

  18. Daily and hourly chemical impact of springtime transboundary aerosols on Japanese air quality

    NARCIS (Netherlands)

    Moreno, T.; Kojima, T.; Amato, F.; Lucarelli, F.; Rosa, J. de la; Calzolai, G.; Nava, S.; Chiari, M.; Alastuey, A.; Querol, X.; Gibbons, W.

    2013-01-01

    The regular eastward drift of transboundary aerosol intrusions from the Asian mainland into the NW Pacific region has a pervasive impact on air quality in Japan, especially during springtime. Analysis of 24-h filter samples with Inductively Coupled Plasma Atomic Emission Spectroscopy (ICP-AES) and M

  19. Evaluation of 3D printing and its potential impact on biotechnology and the chemical sciences.

    Science.gov (United States)

    Gross, Bethany C; Erkal, Jayda L; Lockwood, Sarah Y; Chen, Chengpeng; Spence, Dana M

    2014-04-01

    Nearing 30 years since its introduction, 3D printing technology is set to revolutionize research and teaching laboratories. This feature encompasses the history of 3D printing, reviews various printing methods, and presents current applications. The authors offer an appraisal of the future direction and impact this technology will have on laboratory settings as 3D printers become more accessible.

  20. Impact of chemical kinetic model reduction on premixed turbulent flame characteristics

    Science.gov (United States)

    Fillo, Aaron; Niemeyer, Kyle

    2016-11-01

    The use of detailed chemical kinetic models for direct numerical simulations (DNS) is prohibitively expensive. Current best practice for the development of reduced models is to match laminar burning parameters such as flame speed, thickness, and ignition delay time to predictions of the detailed chemical kinetic models. Prior studies using reduced models implicitly assumed that matching the homogeneous and laminar properties of the detailed model will result in similar behavior in a turbulent environment. However, this assumption has not been tested. Fillo et al. recently demonstrated experimentally that real jet fuels with similar chemistry and laminar burning parameters exhibit different turbulent flame speeds under the same flow conditions. This result raises questions about the validity of current best practices for the development of reduced chemical kinetic models for turbulent DNS. This study will investigate the validity of current best practices. Turbulent burning parameters, including flame speed, thickness, and stretch rate, will be compared for three skeletal mechanisms of the Princeton POSF 4658 mechanism, reduced using current best practice methods. DNS calculations of premixed, high-Karlovitz flames will be compared to determine if these methods are valid. This material is based upon work supported by the National Science Foundation under Grant No. 1314109-DGE.

  1. Erratum to "Impact of uncertainty in soil, climatic, and chemical information in a pesticide leaching assessment"

    Science.gov (United States)

    Loague, Keith; Green, Richard E.; Giambelluca, Thomas W.; Liang, Tony C.; Yost, Russell S.

    2016-11-01

    A simple mobility index, when combined with a geographic information system, can be used to generate rating maps which indicate qualitatively the potential for various organic chemicals to leach to groundwater. In this paper we investigate the magnitude of uncertainty associated with pesticide mobility estimates as a result of data uncertainties. Our example is for the Pearl Harbor Basin, Oahu, Hawaii. The two pesticides included in our analysis are atrazine (2-chloro-4-ethylamino-6-isopropylamino-s-triazine) and diuron [3-(3,4-dichlorophenyl)-1,1-dimethylarea]. The mobility index used here is known as the Attenuation Factor (AF); it requires soil, hydrogeologic, climatic, and chemical information as input data. We employ first-order uncertainty analysis to characterize the uncertainty in estimates of AF resulting from uncertainties in the various input data. Soils in the Pearl Harbor Basin are delineated at the order taxonomic category for this study. Our results show that there can be a significant amount of uncertainty in estimates of pesticide mobility for the Pearl Harbor Basin. This information needs to be considered if future decisions concerning chemical regulation are to be based on estimates of pesticide mobility determined from simple indices.

  2. Impact of Seminal Chemical Elements on the Oxidative Balance in Bovine Seminal Plasma and Spermatozoa.

    Science.gov (United States)

    Tvrdá, Eva; Lukáč, Norbert; Schneidgenová, Monika; Lukáčová, Jana; Szabó, Csaba; Goc, Zofia; Greń, Agnieszka; Massányi, Peter

    2013-01-01

    Mutual relationships between selected chemical elements (Na, K, Fe, Cu, Mg, and Zn), basic motility characteristics (motility and progressive motility), and markers of the oxidative balance (superoxide dismutase, catalase, glutathione, albumin, and malondialdehyde) were investigated in bovine seminal plasma and spermatozoa. Computer assisted sperm analysis was used to assess the motility parameters; mineral concentrations were determined by the voltammetric method and flame absorption spectrophotometry; antioxidants and malondialdehyde were evaluated by UV/VIS spectrophotometry. Concentrations of chemical elements in both seminal fractions were in the following descending order: Na > K > Zn > Mg > Fe > Cu. Higher amounts of all minerals and nonenzymatic antioxidants were detected in the seminal plasma (P Zn were positively correlated with the motility and antioxidant parameters (P < 0.05; P < 0.01; P < 0.001). Inversely, K exhibited the positive associations with malondialdehyde (P < 0.05). This study demonstrates that most chemical elements are integral components of bovine semen and are needed for the protection against oxidative stress development.

  3. Impact of Seminal Chemical Elements on the Oxidative Balance in Bovine Seminal Plasma and Spermatozoa

    Directory of Open Access Journals (Sweden)

    Eva Tvrdá

    2013-01-01

    Full Text Available Mutual relationships between selected chemical elements (Na, K, Fe, Cu, Mg, and Zn, basic motility characteristics (motility and progressive motility, and markers of the oxidative balance (superoxide dismutase, catalase, glutathione, albumin, and malondialdehyde were investigated in bovine seminal plasma and spermatozoa. Computer assisted sperm analysis was used to assess the motility parameters; mineral concentrations were determined by the voltammetric method and flame absorption spectrophotometry; antioxidants and malondialdehyde were evaluated by UV/VIS spectrophotometry. Concentrations of chemical elements in both seminal fractions were in the following descending order: Na > K > Zn > Mg > Fe > Cu. Higher amounts of all minerals and nonenzymatic antioxidants were detected in the seminal plasma (P<0.01; P<0.001, while higher MDA concentration and activity of enzymatic antioxidants were recorded in the cell lysates (P<0.01; P<0.001. Na, Fe, Cu, Mg, and Zn were positively correlated with the motility and antioxidant parameters (P<0.05; P<0.01; P<0.001. Inversely, K exhibited the positive associations with malondialdehyde (P<0.05. This study demonstrates that most chemical elements are integral components of bovine semen and are needed for the protection against oxidative stress development.

  4. Local impacts, global sources: The governance of boundary-crossing chemicals.

    Science.gov (United States)

    Gorman, Hugh S; Gagnon, Valoree S; Norman, Emma S

    2016-12-01

    Over the last half century, a multijurisdictional, multiscale system of governance has emerged to address concerns associated with toxic chemicals that have the capacity to bioaccumulate in organisms and biomagnify in food chains, leading to fish consumption advisories. Components of this system of governance include international conventions (such as the Stockholm Convention on Persistent Organic Pollutants and the Minamata Convention on Mercury), laws enacted by nation states and their subjurisdictions, and efforts to adaptively manage regional ecosystems (such as the U.S.-Canadian Great Lakes). Given that many of these compounds - including mercury, industrial chemicals such as polychlorinated biphenyls, and pesticides such as toxaphene - circulate throughout the globe through cycles of deposition and reemission, regional efforts to eliminate the need for fish consumption advisories cannot be successful without efforts to reduce emissions everywhere in the world. This paper argues that the scientific community, by monitoring the concentrations of these compounds in the atmosphere and by modeling their fate and transport, play an important role in connecting the various jurisdictional scales of governance. In addition, the monitoring networks that this community of scientists has established can be visualized as a technology of governance essential in an era in which societies have the capacity to produce and release such chemicals on an industrial scale.

  5. Impact of Dissolved Oxygen during UV-Irradiation on the Chemical Composition and Function of CHO Cell Culture Media.

    Directory of Open Access Journals (Sweden)

    Sarah M Meunier

    Full Text Available Ultraviolet (UV irradiation is advantageous as a sterilization technique in the biopharmaceutical industry since it is capable of targeting non-enveloped viruses that are typically challenging to destroy, as well as smaller viruses that can be difficult to remove via conventional separation techniques. In this work, we investigated the influence of oxygen in the media during UV irradiation and characterized the effect on chemical composition using NMR and LC-MS, as well as the ability of the irradiated media to support cell culture. Chemically defined Chinese hamster ovary cell growth media was irradiated at high fluences in a continuous-flow UV reactor. UV-irradiation caused the depletion of pyridoxamine, pyridoxine, pyruvate, riboflavin, tryptophan, and tyrosine; and accumulation of acetate, formate, kynurenine, lumichrome, and sarcosine. Pyridoxamine was the only compound to undergo complete degradation within the fluences considered; complete depletion of pyridoxamine was observed at 200 mJ/cm2. Although in both oxygen- and nitrogen-saturated media, the cell culture performance was affected at fluences above 200 mJ/cm2, there was less of an impact on cell culture performance in the nitrogen-saturated media. Based on these results, minimization of oxygen in cell culture media prior to UV treatment is recommended to minimize the negative impact on sensitive media.

  6. The Impact of Multiple Master Patient Index Records on the Business Performance of Health Care Organizations: A Qualitative Grounded Theory Study

    Science.gov (United States)

    Banton, Cynthia L.

    2014-01-01

    The purpose of this qualitative grounded theory study was to explore and examine the factors that led to the creation of multiple record entries, and present a theory on the impact the problem has on the business performance of health care organizations. A sample of 59 health care professionals across the United States participated in an online…

  7. PARTICULAR ASPECTS OF APPLICABILITY OF PROVISIONS OF THE PHYSICAL AND CHEMICAL THEORY OF EFFECTIVE STRESSES TO SANDY SOILS

    Directory of Open Access Journals (Sweden)

    Potapov Aleksandr Dmitrievich

    2012-10-01

    V.I. Osipov. The analysis of several genetic types of quaternary sands, performed by the authors, makes it possible to use the number of contacts to identify the morphology of sand grains within the framework of the analysis of soils. The authors demonstrate that the employment of the formulas developed by academician V.I. Osipov in the calculation of the number of contacts between particles in natural sandy soils is virtually impossible due to the fact that no natural sand particles can boast an ideal spherical shape. The number of contacts between the sand particles may increase due to the defects of their shape and the nature of the particle surface. In this study, the shape and nature of the surface of sand grains represent those of the sands of various origins. The authors have employed a composite index of morphology that takes account of the shape and nature of the surface throughout the amount of sand under research. Similar calculations that take account of the morphology of grains were performed for selected fractions of sands to eliminate the influence of grain size on the packing of sands. The analysis of provisions of the physical and chemical theory of effective stresses of soils and the study of multiple types of natural sands demonstrate that further research of formation and phases of coagulation contacts between particles of soil requires a detailed study of structural features of sands. These structural features include the grain size, homogeneity, the shape and nature of the surface of sand grains. Both individual particles of sand and sandy soil are to be subjected to morphological assessments. The parameters to be assessed will include density and composition of sandy soils, as the soil porosity affects the formation of true contacts between particles of sand and determines their number. Mineral composition is an important factor affecting the shape and nature of the surface of sand grains. The research performed by the authors contemplates

  8. Computational Study of Chemical Reactivity Using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions.

    Science.gov (United States)

    Wu, Wenjie; Wu, Zemin; Rong, Chunying; Lu, Tian; Huang, Ying; Liu, Shubin

    2015-07-23

    The electrophilic aromatic substitution for nitration, halogenation, sulfonation, and acylation is a vastly important category of chemical transformation. Its reactivity and regioselectivity is predominantly determined by nucleophilicity of carbon atoms on the aromatic ring, which in return is immensely influenced by the group that is attached to the aromatic ring a priori. In this work, taking advantage of recent developments in quantifying nucleophilicity (electrophilicity) with descriptors from the information-theoretic approach in density functional reactivity theory, we examine the reactivity properties of this reaction system from three perspectives. These include scaling patterns of information-theoretic quantities such as Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy and information gain at both molecular and atomic levels, quantitative predictions of the barrier height with both Hirshfeld charge and information gain, and energetic decomposition analyses of the barrier height for the reactions. To that end, we focused in this work on the identity reaction of the monosubstituted-benzene molecule reacting with hydrogen fluoride using boron trifluoride as the catalyst in the gas phase. We also considered 19 substituting groups, 9 of which are ortho/para directing and the other 9 meta directing, besides the case of R = -H. Similar scaling patterns for these information-theoretic quantities found for stable species elsewhere were disclosed for these reactions systems. We also unveiled novel scaling patterns for information gain at the atomic level. The barrier height of the reactions can reliably be predicted by using both the Hirshfeld charge and information gain at the regioselective carbon atom. The energy decomposition analysis ensued yields an unambiguous picture about the origin of the barrier height, where we showed that it is the electrostatic interaction that plays the dominant role, while the roles played by exchange-correlation and

  9. Impact of the chemicals, essential for the purification process of strict Fe-hydrogenase, on the corrosion of mild steel.

    Science.gov (United States)

    Rouvre, Ingrid; Gauquelin, Charles; Meynial-Salles, Isabelle; Basseguy, Régine

    2016-06-01

    The influence of additional chemical molecules, necessary for the purification process of [Fe]-hydrogenase from Clostridium acetobutylicum, was studied on the anaerobic corrosion of mild steel. At the end of the purification process, the pure [Fe-Fe]-hydrogenase was recovered in a Tris-HCl medium containing three other chemicals at low concentration: DTT, dithionite and desthiobiotin. Firstly, mild steel coupons were exposed in parallel to a 0.1 M pH7 Tris-HCl medium with or without pure hydrogenase. The results showed that hydrogenase and the additional molecules were in competition, and the electrochemical response could not be attributed solely to hydrogenase. Then, solutions with additional chemicals of different compositions were studied electrochemically. DTT polluted the electrochemical signal by increasing the Eoc by 35 mV 24 h after the injection of 300 μL of control solutions with DTT, whereas it drastically decreased the corrosion rate by increasing the charge transfer resistance (Rct 10 times the initial value). Thus, DTT was shown to have a strong antagonistic effect on corrosion and was removed from the purification process. An optimal composition of the medium was selected (0.5 mM dithionite, 7.5 mM desthiobiotin) that simultaneously allowed a high activity of hydrogenase and a lower impact on the electrochemical response for corrosion tests.

  10. CULTIVAR IMPACT ON THE CHEMICAL CONTENT AND GRAIN TECHNOLOGICAL QUALITIES OF SOME DURUM WHEAT CULTIVARS

    Directory of Open Access Journals (Sweden)

    Tanko Kolev

    2011-11-01

    Full Text Available A comparative experiment was carried out with five Bulgarian and five foreign durum wheat cultivars. The aim of the experiment was to determine the chemical content and grain technological quality of some Bulgarian and foreign durum wheat cultivars grown under the agriecological conditions of Southern Bulgaria. The Vazhod cultivar proved to give the highest durum wheat grain yield, followed by Beloslava cultivar. Out of the foreign durum wheat cultivars the Durumko was notable for its higher productivity. The crude protein content in the grain was highest in Zagorka, Yavor and Yukon. The highest yield of gluten was reported in Beloslava, Vazhod and Zagorka.

  11. Application of Chemically Accelerated Biotreatment to Reduce Risk in Oil-Impacted Soils

    Energy Technology Data Exchange (ETDEWEB)

    Paterek, J.R.; Bogan, W.W.; Lahner, L.M.; Trbovic, V.

    2003-03-06

    Conducted research in the following major focus areas: (1) Development of mild extraction approaches to estimate bioavailable fraction of crude oil residues in contaminated soils; (2) Application of these methods to understand decreases in toxicity and increases in sequestration of hydrocarbons over time, as well as the influence of soil properties on these processes; (3) Measurements of the abilities of various bacteria (PAH-degraders and others more representative of typical soil bacteria) to withstand oxidative treatments (i.e. Fenton's reaction) which would occur in CBT; and (4) Experiments into the biochemical/genetic inducibility of PAH degradation by compounds formed by the chemical oxidation of PAH.

  12. Estrogenic and anti-androgenic endocrine disrupting chemicals and their impact on the male reproductive system.

    Directory of Open Access Journals (Sweden)

    Maria eDe Falco

    2015-02-01

    Full Text Available Endocrine disrupting chemicals (EDCs are identified for their ability to perturb the homeostasis of endocrine system and hormonal balance. The male reproductive system is under close control of hormones and each change in their concentration and time of exposition and action can induce a deregulation of its physiology. In this review we summarize the most recent studies on two main categories of EDCs with different action: the estrogenic bisphenol A and alkylphenols and the anti-androgenic phthalates. This review describes the main effects of these substances on male reproductive system.

  13. Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions.

    Science.gov (United States)

    Zheng, Jingjing; Truhlar, Donald G

    2012-01-01

    Complex molecules often have many structures (conformations) of the reactants and the transition states, and these structures may be connected by coupled-mode torsions and pseudorotations; some but not all structures may have hydrogen bonds in the transition state or reagents. A quantitative theory of the reaction rates of complex molecules must take account of these structures, their coupled-mode nature, their qualitatively different character, and the possibility of merging reaction paths at high temperature. We have recently developed a coupled-mode theory called multi-structural variational transition state theory (MS-VTST) and an extension, called multi-path variational transition state theory (MP-VTST), that includes a treatment of the differences in the multi-dimensional tunneling paths and their contributions to the reaction rate. The MP-VTST method was presented for unimolecular reactions in the original paper and has now been extended to bimolecular reactions. The MS-VTST and MP-VTST formulations of variational transition state theory include multi-faceted configuration-space dividing surfaces to define the variational transition state. They occupy an intermediate position between single-conformation variational transition state theory (VTST), which has been used successfully for small molecules, and ensemble-averaged variational transition state theory (EA-VTST), which has been used successfully for enzyme kinetics. The theories are illustrated and compared here by application to three thermal rate constants for reactions of ethanol with hydroxyl radical--reactions with 4, 6, and 14 saddle points.

  14. Connected and Ubiquitous: A Discussion of Two Theories That Impact Future Learning Applications

    Science.gov (United States)

    Bair, Richard A.; Stafford, Timothy

    2016-01-01

    Mobile media break down traditional barriers that have defined learning in schools because they enable constant, personalized access to media. This information-rich environment could dramatically expand learning opportunities. This article identifies and discusses two instructional design theories for mobile learning including the major…

  15. Analysis of Innovation and Its Environmental Impacts on the Chemical Industry

    Directory of Open Access Journals (Sweden)

    Dusan Schreiber

    2016-01-01

    Full Text Available Globalization of the economy and the need to achieve competitiveness drive organizations to invest in technology and in innovation, in order to find solutions that will provide advantages in an ever-more competitive market. The conflict between dwindling natural resources and the demand for economic growth has created a growing need to find means for making environmental conservation compatible with economic growth. The objective of this study is to contribute to the debate by analyzing the innovations implemented by chemical companies in the Sinos Valley region, Rio Grande do Sul, Brazil, and by identifying the motivations that drive them to develop environmental technologies. The study is exploratory and descriptive, with a quantitative data collection component in the form of a survey sent to all chemical companies in the Sinos Valley region, listed in a local business association database. The study results indicate that development of innovations is predominantly of an incremental nature and that novelty is generally restricted to the new-for-firm level. The environmental technologies implemented are generally designed to prevent or remedy environmental damage and are primarily motivated by the need to comply with environmental standards and legislation.

  16. Sr isotope evolution during chemical weathering of granites -- impact of relative weathering rates of minerals

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The Sr isotopic systematics in the weathering profiles of biotite granite and granite porphyry in southern Jiangxi Province were investigated. The results showed that during the chemical weathering of granites, remarked fractionation occurred between Rb and Sr. During the early stages of chemical weathering of granites, the released Sr/Si and Sr/Ca ratios are larger than those of the parent rocks, and the leaching rate of Sr is higher than those of Si, Ca, K, Rb, etc. Dynamic variations in relative weathering rates of the main Sr-contributing minerals led to fluctuation with time in 87Sr/86Sr ratios of inherent and released Sr in the weathering crust of granite. Successive weathering of biotite, plagioclase and K-feldspar made 87Sr/86Sr ratios in the weathering residues show such a fluctuation trend as to decrease first, increase, and then decrease again till they maintain stable. This work further indicates that when Sr isotopes are used to trace biogeochemical processes on both the catchment and global scales, one must seriously take account of the prefer-ential release of Sr from dissolving solid phase and the fluctuation of 87Sr/86Sr ratios caused by the variations of relative weathering rates of Sr-contributing minerals.

  17. Studies on percutaneous penetration of chemicals - Impact of storage conditions for excised human skin.

    Science.gov (United States)

    Dennerlein, Kathrin; Schneider, Désirée; Göen, Thomas; Schaller, Karl Heinz; Drexler, Hans; Korinth, Gintautas

    2013-03-01

    According to international guidelines skin penetration experiments can be carried out using freshly excised or frozen stored skin. However, this recommendation refers to data obtained in experiments with human cadaver skin. In our study, the percutaneous penetration of the occupationally relevant chemicals anisole, cyclohexanone and 1,4-dioxane was investigated for freshly excised as well as for 4 and 30 days at -20°C stored human skin using the diffusion cell technique. As indicator for the impairment of skin barrier by freezing cholesterol dissolution was determined in the solvents in exposure chambers of diffusion cells. Considering the percutaneously penetrated amounts, the following ranking was determined: 1,4-dioxane>anisole>cyclohexanone (decline to a factor of 5.9). The differences of fluxes between freshly excised and frozen stored skin (4 and 30 days) were not significant (p>0.05). Cholesterol dissolved from the skin indicates no significant differences between freshly excised and frozen stored skin. This study shows that freezing of human skin for up to 30 days does not alter the skin barrier function and the permeability of chemicals.

  18. Impact of different grazing systems for bovine cattle on the soil microbiological and chemical characteristics

    Directory of Open Access Journals (Sweden)

    Martha Regina Lucizano Garcia

    2011-07-01

    Full Text Available The objective of this work was to study the effect of grazing systems: rotational, continuous and the absence of cattle, in pastures of Brachiaria brizantha on microbial activity (respiratory, potential nitrification, solubilizing, and enzymatic and on the chemical attributes (contents of organic carbon, total nitrogen, organic phosphorus, and moisture of Eutrustox soil over one year. Eight Canchim breed animals were used. The samples were collected in the four seasons from 2005 to 2006. The average of organic C, organic P, and moisture contents, as well as potential nitrification and solubilizing activity and urease and acid phosphatase activities were significantly higher in the spring and/or summer than in autumn and/or winter. The total nitrogen amounts did not vary among seasons. While the respiratory activity was larger during winter and summer, cellulase activity was smaller during spring than in the other seasons. Except for organic P, higher values of the variables studied were observed in the rotational grazing. The results indicate that the hot and rainy season and the rotational grazing system cause increases in the soil microbiological and chemical attributes.

  19. A path forward in the debate over health impacts of endocrine disrupting chemicals.

    Science.gov (United States)

    Zoeller, R Thomas; Bergman, Åke; Becher, Georg; Bjerregaard, Poul; Bornman, Riana; Brandt, Ingvar; Iguchi, Taisen; Jobling, Susan; Kidd, Karen A; Kortenkamp, Andreas; Skakkebaek, Niels E; Toppari, Jorma; Vandenberg, Laura N

    2014-12-22

    Several recent publications reflect debate on the issue of "endocrine disrupting chemicals" (EDCs), indicating that two seemingly mutually exclusive perspectives are being articulated separately and independently. Considering this, a group of scientists with expertise in basic science, medicine and risk assessment reviewed the various aspects of the debate to identify the most significant areas of dispute and to propose a path forward. We identified four areas of debate. The first is about the definitions for terms such as "endocrine disrupting chemical", "adverse effects", and "endocrine system". The second is focused on elements of hormone action including "potency", "endpoints", "timing", "dose" and "thresholds". The third addresses the information needed to establish sufficient evidence of harm. Finally, the fourth focuses on the need to develop and the characteristics of transparent, systematic methods to review the EDC literature. Herein we identify areas of general consensus and propose resolutions for these four areas that would allow the field to move beyond the current and, in our opinion, ineffective debate.

  20. The Impact of Information and Communication Technology on Interorganizational Coordination: Guidelines from Theory

    Directory of Open Access Journals (Sweden)

    Mariëlle den Hengst

    2001-01-01

    Full Text Available It is widely believed that information and communication technology (ICT enables organizations to decrease costs and increase capabilities and thus enables to shape interorganizational coordination. This paper describes guidelines with which the impact of ICT on interorganizational coordination structures can be predicted. The framework used consists of three perspectives: interorganizational coordination structures, ICT, and aspects of goods and services for the processing of which coordination is required. Interorganizational coordination structures are defined and the impact of ICT on coordination structures is indicated. So far, ICT is considered to be a driving force. There are, however, other aspects that have an influencing impact on interorganizational coordination. Those aspects are described and by combining those with the possibilities of ICT, the guidelines are presented.

  1. Impact of forest fire on physical, chemical and biological properties of soil: A review

    OpenAIRE

    Satyam Verma; S Jayakumar

    2012-01-01

    Forest fire is very common to all the ecosystems of the world. It affects both vegetation and soil. It is also helpful in maintaining diversity and stability of ecosystems. Effect of forest fire and prescribed fire on forest soil is very complex. It affects soil organic matter, macro and micro-nutrients, physical properties of soil like texture, colour, pH, Bulk Density as well as soil biota. The impact of fire on forest soil depends on various factors such as intensity of fire, fuel load and...

  2. Recovery from chemical, biological, and radiological incidents. Critical infrastructure and economic impact considerations

    Energy Technology Data Exchange (ETDEWEB)

    Franco, David Oliver [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Yang, Lynn I. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Hammer, Ann E. [Sandia National Lab. (SNL-CA), Livermore, CA (United States)

    2012-06-01

    To restore regional lifeline services and economic activity as quickly as possible after a chemical, biological or radiological incident, emergency planners and managers will need to prioritize critical infrastructure across many sectors for restoration. In parallel, state and local governments will need to identify and implement measures to promote reoccupation and economy recovery in the region. This document provides guidance on predisaster planning for two of the National Disaster Recovery Framework Recovery Support Functions: Infrastructure Systems and Economic Recovery. It identifies key considerations for infrastructure restoration, outlines a process for prioritizing critical infrastructure for restoration, and identifies critical considerations for promoting regional economic recovery following a widearea disaster. Its goal is to equip members of the emergency preparedness community to systematically prioritize critical infrastructure for restoration, and to develop effective economic recovery plans in preparation for a widearea CBR disaster.

  3. Click chemistry patents and their impact on drug discovery and chemical biology.

    Science.gov (United States)

    Xu, Hua; Jones, Lyn H

    2015-01-01

    First introduced by K Barry Sharpless in 2001, the term 'click chemistry' soon became a widely used description of chemical reactions that proceed rapidly, cleanly and in a manner that is often compatible with aqueous solutions. Click chemistry is frequently employed throughout the process of drug discovery, and greatly helps advance research programs in the pharmaceutical industry. It facilitates library synthesis to support medicinal chemistry optimization, helps identify the targets and off-targets of drug candidates, and can facilitate the determination of drug efficacy in clinical trials. In the last decade, a large number of patent applications covering the various types and utilities of click chemistry have been filed. In this review, we provide the first analysis of click chemistry applications.

  4. IMPACT OF SPLITTING OF CHEMICAL DOSES IN C STAGE ON TOXICITY DURING PAPER PRODUCTION

    Directory of Open Access Journals (Sweden)

    Divya Prakash

    2014-09-01

    Full Text Available The laboratory generated spent bleach liquor from the chlorination stages of Bamboo pulp has been analysed both qualitatively and quantitatively (without washing and with washing for various chlorophenolics acids using gas chromatography. A number of chlorinated derivatives of phenols, catechols, guaiacols, syringaldehydes have been identified. The concentrations of various compounds identified have also been compared with the reported 96LC50 values. The results indicates that splitting of chlorine dose gives 47% lower formation of chlorinated phenolic compounds in without washing in splitting of chemical dose in C stage and the total chlorophenolic compounds decrease by 54% which is 7% more in comparison to chlorination stage (Dosage being splitted into two equal parts and no in between washing has taken place.

  5. Sr isotope evolution during chemical weathering of granites -- impact of relative weathering rates of minerals

    Institute of Scientific and Technical Information of China (English)

    MA; Yingjun

    2001-01-01

    [1]Ma, Y. J., Liu, C. Q., Geochemistry of strontium isotopes in the crust weathering system, Acta Mineralogica Sinica (in Chinese), 1998, 18(3): 350.[2]Ma, Y. J., Liu, C. Q., Using strontium isotopes to trace nutrient element circulation and hydrochemical evolution within an ecosystem, Advance in Earth Sciences (in Chinese), 1999, 14 (4): 377.[3]Brantley, S. L., Chesley, J. T., Stillings, L. L., Isotopic ratios and release rates of strontium from weathering feldspars, Geochim. Cosmochim. Acta, 1998, 62(9): 1493.[4]Blum, J. D., Erel, Y., A silicate weathering mechanism linking increases in marine 87Sr/86Sr with global glaciation, Nature, 1995, 373: 415.[5]Blum, J. D., Erel, Y., Rb-Sr isotope systematics of granitic soil chronosequence: The importance of biotite weathering, Geochim. Cosmochim. Acta, 1997, 61(15): 3193.[6]Bullen, T., Krabbenhoft, D., Kendall, C., Kinetic and mineralogic controls on the evolution of groundwater chemistry and 87Sr/86Sr in a sandy silicate aquifer, northern Wisconsin, USA, Geochim. Cosmochim. Acta, 1996, 60: 1807.[7]Bullen, T., White, A., Blum, A. et al., Chemical weathering of a soil chronosequence on granitoid alluvium: Ⅱminer-alogic and isotopic constraints on the behavior of strontium, Geochim. Cosmochim. Acta, 1997, 61: 291.[8]Blum, J. D., Erel, Y., Brown, K., 87Sr/86Sr ratios of Sierra Nevada stream waters: Implications for relative mineral weath-ering rates, Geochim. Cosmochim. Acta, 1993, 57: 5019.[9]Ma Yingjun, Trace element and strontium isotope geochemistry during chemical weathering, Ph. D. Dissertation, 1999, Institute of Geochemistry, Chinese Academy of Sciences.[10]Nesbitt, H. W., Markovics, G., Price, R. C., Chemical processes affecting alkalis and alkaline earths during continental weathering, Geochim. Cosmochim. Acta, 1980, 44: 1659.[11]Clauer, N., Strontium and argon isotopes in naturally weathered biotites, muscovites and feldspars, Chem. Geol., 1981, 31: 325.[12

  6. Impact of Chemical Reaction on MHD Mixed Convection Heat and Mass Transfer Flow with Thermophoresis

    Directory of Open Access Journals (Sweden)

    Prabir Kumar KUNDU

    2014-02-01

    Full Text Available A mathematical model is analyzed in order to study the effects of chemical reaction and thermophoresis on MHD mixed convection boundary layer flow of an incompressible, electrically conducting fluid past a heated vertical permeable flat plate embedded in a uniform porous medium, by taking into account the radiative heat flux and variable suction. The governing partial differential equations are transformed into a set of coupled ordinary differential equations which are solved analytically using the regular perturbation technique. Numerical results for dimensionless velocity, temperature, concentration as well as the skin friction coefficient, Nusselt number and Sherwood number are presented through graphs and a table for pertinent parameters to show interesting aspects of the solution.doi:10.14456/WJST.2014.35

  7. Environmental impact assessment: chemical explosive fracturing project, Petroleum Technology Corporation, Leslie, Letcher and Perry counties, Kentucky

    Energy Technology Data Exchange (ETDEWEB)

    Tonnessen, K.A.

    1977-05-19

    This review of the plans for a gas stimulation program by chemical explosive fracturing (CEF) in the Devonian shales of Letcher, Leslie and Perry counties, Kentucky also includes an assessment of the environmental consequences of the proposed project. This document was prepared at the request of the Nevada Operations Office of the Energy Research and Development Administration, and is intended to provide the information and data required for the preparation of an environmental assessment of the construction and testing program. This report was compiled from material provided by the Petroleum Technology Corporation of Redmond, Washington, Kentucky-West Virginia Gas Transmission Corporation of Prestonsburg, Kentucky and the State of Kentucky Bureau of Mines and Minerals during site visits in October, 1976.

  8. Chemical composition of fennel essential oil and its impact on Staphylococcus aureus exotoxin production.

    Science.gov (United States)

    Qiu, Jiazhang; Li, Hongen; Su, Hongwei; Dong, Jing; Luo, Mingjing; Wang, Jianfeng; Leng, Bingfeng; Deng, Yanhong; Liu, Juxiong; Deng, Xuming

    2012-04-01

    In this study, fennel oil was isolated by hydrodistillation, and the chemical composition was determined by gas chromatography/mass spectral analysis. The antimicrobial activity of fennel oil against Staphylococcus aureus was evaluated by broth microdilution. A haemolysis assay, tumour necrosis factor (TNF) release assay, western blot, and real-time reverse transcription (RT)-PCR were applied to investigate the influence of fennel oil on the production of S. aureus virulence-related exoproteins. The data show that fennel oil, which contains a high level of trans-anethole, was active against S. aureus, with MICs ranging from 64 to 256 μg/ml. Furthermore, fennel oil, when used at subinhibitory concentrations, could dose-dependently decrease the expression of S. aureus exotoxins, including α-toxin, Staphylococcal enterotoxins (SEs) and toxic shock syndrome toxin 1 (TSST-1).

  9. Impacts of a clay plaster on indoor air quality assessed using chemical and sensory measurements

    DEFF Research Database (Denmark)

    Darling, Erin K.; Cros, Clement J.; Wargocki, Pawel;

    2012-01-01

    Passive removal materials (PRMs) are building materials or furnishings that effectively control indoor pollution without substantial formation of chemical byproducts and without an energy penalty. Recent studies have suggested that clay might be an effective PRM for ozone. To assess clay wall...... plaster as a PRM for improving air quality by controlling ozone, perceived air quality (PAQ) was determined in the presence of eight combinations of an emitting and reactive pollutant source (new carpet), clay plaster applied to gypsum wallboard, and chamber air with and without ozone. A panel of 24 human...... subjects assessed air quality in twin 30m3 chambers using a continuous acceptability scale. Air samples were collected immediately prior to panel assessment to quantify concentrations of C5–C10 saturated n-aldehydes and two aromatic aldehydes that are commonly produced by reaction of ozone with carpet...

  10. The impact of verbal capacity on theory of mind in deaf and hard of hearing children.

    Science.gov (United States)

    Levrez, Clovis; Bourdin, Beatrice; Le Driant, Barbara; D'Arc, Baudouin Forgeot; Vandromme, Luc

    2012-01-01

    Even when they have good language skills, many children with hearing loss lag several years behind hearing children in the ability to grasp beliefs of others. The researchers sought to determine whether this lag results from difficulty with the verbal demands of tasks or from conceptual delays. The researchers related children's performance on a nonverbal theory of mind task to their scores on verbal aptitude tests. Twelve French children (average age about 10 years) with severe to profound hearing loss and 12 French hearing children (average about 7 years) were evaluated. The children with hearing loss showed persistent difficulty with theory of mind tasks, even a nonverbal task, presenting results similar to those of hearing 6-year-olds. Also, the children with hearing loss showed a correlation between language level (lexical and morphosyntactic) and understanding of false beliefs. No such correlation was found in the hearing children.

  11. A critical test for distorted wave theories: laser-assisted single ionization by ion impact

    Energy Technology Data Exchange (ETDEWEB)

    Ciappina, Marcelo [Max-Planck-Institut fuer Physik Komplexer Systeme, Dresden (Germany); Madsen, Lars Bojer [Department of Physics and Astronomy, Univ. of Aarhus (Denmark)

    2008-07-01

    We study single ionization in laser-assisted high-energy non-relativistic ion-atom collisions and show that the low-energy angular differential electron spectrum may be enhanced significantly by a weak external field. With increasing the strength of the assisting field, the energy spectrum develops a plateau with a characteristic cut-off. In the plateau region we predict distinct multiphoton peaks separated by the photon-energy of the laser field. In the present laser-assisted continuum-distorted-wave eikonal-initial-state (LA-CDW-EIS) theory, this effect may be related to the dynamics in the two-body electron-projectile subsystem. The combined process where an electron is ionized by a heavy ion and subsequently moves in the laser field and under the influence of the Coulomb fields of the projectile and the target represents a stringent test for distorted wave theories.

  12. Edutainment's Impact on Health Promotion: Viewing The Biggest Loser Through the Social Cognitive Theory.

    Science.gov (United States)

    Mocarski, Richard; Bissell, Kimberly

    2016-01-01

    Through a critical rhetorical analysis using Bandura's social cognitive theory as a lens to view The Biggest Loser (TBL), this article illustrates the contradictions between the show's health promotional aims and its entertainment aims, which show the problems the show creates for health promotion practitioners working on obesity. The social cognitive theory constructs of observational learning, psychological determinants, and environmental determinants emerged from this reading of TBL as central to how the show masquerades as a health promotion tool. This reading reveals that TBL promotes a neoliberal construction of health and obesity that challenges the worldview that many health promotion campaigns take and, therefore, complicates our own efforts to combat obesity. With this revealed, it is suggested that TBL be incorporated into health promotion campaigns only as a foil.

  13. Impact of Blended Learning Environments Based on Algo-Heuristic Theory on Some Variables

    Directory of Open Access Journals (Sweden)

    Mustafa AYGÜN

    2012-12-01

    Full Text Available In this study, the effects of Algo–Heuristic Theory based blended learning environments on students’ computer skills in their preparation of presentations, levels of attitudes towards computers, and levels of motivation regarding the information technology course were investigated. The research sample was composed of 71 students. A semi–empirical design with a pre-test–post-test, and control group was used. Research data was collected using an Academic Achievement Test, the Computer Attitude Scale for Primary School Students and the Motivation Scale for the Information Technology Course. A one way ANOVA was conducted on all the data collected and the results revealed that the achievements and motivation levels of the students who studied in an Algo–Heuristic Theory based blended learning environment in the information technology course increased significantly.

  14. Chemical speciation and enzymatic impact of silver in antimicrobial fabric buried in soil.

    Science.gov (United States)

    Takeuchi, Satoshi; Hashimoto, Yohey; Yamaguchi, Noriko; Toyota, Koki

    2016-11-05

    This study investigated the impact of Ag in antibacterial fabric on soil enzymes in relation to solubility and speciation of Ag. Sections of Ag-containing sock fabric (1.0-1.5cm(2)) were incubated in soils with aerobic and anaerobic conditions and periodically determined activity of arylsulfatase, dehydrogenase and urease. Microscale distribution and speciation of Ag at the interface between socks and soil particles were investigated using micro-focused X-ray fluorescence (μ-XRF), and Ag speciation was determined using micro-focused X-ray absorption near edge structure (μ-XANES) spectroscopy. Results showed that the sock fabric consisted of elemental Ag and Ag2S. After 60-day exposure to soil, majority (50-90%) of Ag in sock did not undergo phase transformation and present as elemental Ag and Ag2S in aerobic and anaerobic conditions. A part of Ag in sock fabric was bound with soil colloids (<15%), depending on the distance from the edge of sock fabric. Soil enzyme activities were overall unaffected by Ag in sock textile after 60days of incubation, although a significant decrease in arylsulfatase activity was found only in the initial stage of soil incubation. Silver in the sock fabric is relatively stable and has little detrimental impacts on enzyme activity in ordinary soil conditions.

  15. Prediction of the Impact Sensitivity of Energetic Molecules Using Symmetry Adapted Perturbation Theory

    Science.gov (United States)

    2011-05-01

    Bukowski , R.; Szalewicz, K. J. Chem. Theory Comput. 2006, 2, 400. 20. Bukowski , R.; Cencek, W.; Jankowski, P.; Jeziorski, B.; Jeziorska, M.; Kucharski, S...udel.edu/~szalewic/SAPT/license.html (accessed 10 January 2009). 21. Podeszwa, R.; Bukowski , R.; Rice, B. M.; Szalewicz, K. Phys. Chem. Chem. Phys...106B GOLDEN CO 80401 7 DIRECTOR US ARMY ARDEC AMSRD AAR AEE W W DAVIS L COSTAS A DAWSON W BUKOWSKI R SURAPANENI R

  16. Theory of chemical kinetics. Progress report, May 1, 1977--January 15, 1978. [Massachusetts Inst. of Tech. , Cambridge

    Energy Technology Data Exchange (ETDEWEB)

    Ross, J

    1978-01-01

    Recent work on Franck--Condon factors in studies of the dynamics of chemical reactions is related; emphasis was on simple chemical rearrangement reactions. Other work concerned collision-free unimolecular decomposition of large molecules at a given total energy, equations of motion for simple quantum systems that are strongly driven by an external field and are modulated stochastically by a coupling to a bath, and the efficiency of rate processes in irreversible chemical reactions. This report is descriptive in nature; results of the work have been published in appropriate journals, and an extensive publication list is included. (RWR)

  17. Accounting Practitioners Reflect on Faculty Impact: Bridging the Gap between Theory and Practice

    Science.gov (United States)

    Johnson, Ryan

    2014-01-01

    A gap exists between the perception of accounting education in the classroom and accounting as it is practiced. This study explores qualitatively the perceptions and experiences of mid-career accounting professionals with respect to the impact of academic faculty on their careers in accounting. The study identifies a perception gap in the…

  18. Impact of PCR for respiratory viruses on antibiotic use : Theory and practice

    NARCIS (Netherlands)

    van de Pol, Alma C.; Wolfs, Tom F. W.; Tacke, Carline E. A.; Uiterwaal, Cuno S. P.; Forster, Johannes; van Loon, Anton M.; Kimpen, Jan L. L.; Rossen, John W. A.; Jansen, Nicolaas J. G.

    2011-01-01

    RATIONALE FOR THE STUDY: Real-time polymerase chain reaction (PCR) for respiratory viruses is more sensitive, yet more expensive, than conventionally used direct immunofluorescence (DIF). We determined the impact of real-time PCR, additional to DIF, on antibiotic prescription in ventilated children

  19. What Instructional Coaches Need from Principals to Impact Teacher Effectiveness: Developing a Grounded Theory

    Science.gov (United States)

    Lauer, Diane L.

    2013-01-01

    Principals that work with instructional coaches need to understand the conditions necessary to maximize their impact on teacher effectiveness. With any school improvement initiative, the positive presence and explicit support provided by the principal is critical to its overall success (Leithwood & Riehl, 2003; Leithwood et al, 2008; Waters,…

  20. The Impact Of Higher Qualification?... (A New Theory on “Common Sense Deficiency”

    Directory of Open Access Journals (Sweden)

    M.Arulmani

    2014-06-01

    Full Text Available The Scientific research article focus that the “Common Sense domain” of Human Brain shall be considered subject to consistent deficiency due to impact of “SALT CONTENTS” deficiency rather than acquired higher Qualification and sometimes deviate brain system.

  1. Collective Impact: Theory versus Reality. Corridors of College Success Series. CCRC Research Brief. Number 61

    Science.gov (United States)

    Karp, Melinda Mechur; Lundy-Wagner, Valerie

    2016-01-01

    Collective impact is an increasingly popular approach to addressing persistent social problems. It takes a place-based systems approach to social change and compared with other forms of collaboration is meant to be more structured and strategic. Such an approach is intuitively appealing, and it has the support of stakeholders at the local level,…

  2. Current status of the impact theory for the terminal Cretaceous extinction

    Energy Technology Data Exchange (ETDEWEB)

    Alvarez, W.; Alvarez, L.W.; Asaro, F.; Michel, H.V.

    1982-06-01

    Iridium is depleted in the earth's crust relative to its normal solar system abundance. Several hundred measurements by at least seven laboratories have disclosed an iridium abundance anomaly at the Cretaceous-Tertiary (C-T) boundary in 36 sites worldwide. Discovery of the first iridium anomaly in non-marine sediments, by Charles Orth and his colleagues, shows that the iridium was not extracted from sea water. Sediment starvation and a nearby supernova have also been eliminated as possible sources. Impact of a large extraterrestrial object is now widely accepted as the best explanation of the iridium anomaly. Paleomagnetic reversal stratigraphy of four marine and five non-marine C-T boundary sections is consistent with simultaneous extinction worldwide, but does not prove it. Ultra-high-resolution stratigraphic studies at Caravaca, in southern Spain, by Jan Smit, give an unparalled record of the extinction of the planktic foraminifera and the associated geochemical patterns. Au/Ir and Pt/Ir ratios from two C-T boundary clays indicate a type I carbonaceous chondrite composition for the impacting object. Iridium anomalies are known from two other stratigraphic horizons, in each case associated with direct evidence for an extraterrestrial impact: in the Pliocene, with chondritic ablation debris, and in the late Eocene with microtektites. The C-T impact site has not been located. Two interesting candidate sites are the circular sea-floor features west of Portugal and the Deccan Traps of India. There is a 20% probability that impact occurred on sea floor that has subsequently been subducted. The killing mechanism has not yet been established, but both temperature changes and darkness due to atmospheric dust are probable contributors. Darkness would have lasted a few months, rather than our originally suggested few years.

  3. Impact of trait anxiety and social conformity on responses to experimental chemical challenge.

    Science.gov (United States)

    Orbæk, Palle; Persson, Roger; Osterberg, Kai

    2005-05-01

    The study examined the impact of trait anxiety and social conformity on ratings and test performance during controlled solvent challenge. Healthy women (n=20) and men (n=18) were exposed to increasing levels of toluene and n-butyl acetate in a challenge chamber, during which they repeatedly rated smell intensity and annoyance, and completed neurobehavioral tests. Trait anxiety was measured by the Psychasthenia scale of the Karolinska Scales of Personality (KSP), and social conformity by the KSP Social Desirability scale. Among women, high Psychasthenia was related to higher increase in ratings of mucous membrane irritation, fatigue, and annoyance from other aspects of the environment than smell during challenges, and was related to a higher increase in reaction time variability. Among men, Psychasthenia was unrelated to annoyance ratings, and was inversely related to the increase in smell intensity ratings. Social desirability was unrelated to any rating or performance dimension for either gender.

  4. Understanding the impacts of allocation approaches during process-based life cycle assessment of water treatment chemicals.

    Science.gov (United States)

    Alvarez-Gaitan, Juan P; Peters, Gregory M; Short, Michael D; Schulz, Matthias; Moore, Stephen

    2014-01-01

    Chemicals are an important component of advanced water treatment operations not only in terms of economics but also from an environmental standpoint. Tools such as life cycle assessment (LCA) are useful for estimating the environmental impacts of water treatment operations. At the same time, LCA analysts must manage several fundamental and as yet unresolved methodological challenges, one of which is the question of how best to "allocate" environmental burdens in multifunctional processes. Using water treatment chemicals as a case study example, this article aims to quantify the variability in greenhouse gas emissions estimates stemming from methodological choices made in respect of allocation during LCA. The chemicals investigated and reported here are those most important to coagulation and disinfection processes, and the outcomes are illustrated on the basis of treating 1000 ML of noncoagulated and nondisinfected water. Recent process and economic data for the production of these chemicals is used and methodological alternatives for solving the multifunctionality problem, including system expansion and mass, exergy, and economic allocation, are applied to data from chlor-alkali plants. In addition, Monte Carlo simulation is included to provide a comprehensive picture of the robustness of economic allocation results to changes in the market price of these industrial commodities. For disinfection, results demonstrate that chlorine gas has a lower global warming potential (GWP) than sodium hypochlorite regardless of the technique used to solve allocation issues. For coagulation, when mass or economic allocation is used to solve the multifunctionality problem in the chlor-alkali facility, ferric chloride was found to have a higher GWP than aluminum sulfate and a slightly lower burden where system expansion or exergy allocation are applied instead. Monte Carlo results demonstrate that when economic allocation is used, GWP results were relatively robust and resilient

  5. Agency Theory

    DEFF Research Database (Denmark)

    Linder, Stefan; Foss, Nicolai Juul

    Agency theory studies the problems and solutions linked to delegation of tasks from principals to agents in the context of conflicting interests between the parties. Beginning from clear assumptions about rationality, contracting and informational conditions, the theory addresses problems of ex...... agency theory to enjoy considerable scientific impact on social science; however, it has also attracted considerable criticism....

  6. Agency Theory

    DEFF Research Database (Denmark)

    Linder, Stefan; Foss, Nicolai Juul

    2015-01-01

    Agency theory studies the problems and solutions linked to delegation of tasks from principals to agents in the context of conflicting interests between the parties. Beginning from clear assumptions about rationality, contracting, and informational conditions, the theory addresses problems of ex...... agency theory to enjoy considerable scientific impact on social science; however, it has also attracted considerable criticism....

  7. An analysis of the physical, chemical, optical, and historical impacts of the 1908 Tunguska meteor fall

    Science.gov (United States)

    Turco, R. P.; Toon, O. B.; Park, C.; Whitten, R. C.; Pollack, J. B.; Noerdlinger, P.

    1982-01-01

    An analysis is presented of the physical characteristics and photochemical aftereffects of the 1908 Tunguska explosive cometary meteor, whose physical manifestations are consistent with a five million ton object's entry into the earth's atmosphere at 40 km/sec. Aerodynamic calculations indicate that the shock waves emanating from the falling meteor could have generated up to 30 million tons of nitric oxide in the stratosphere and mesosphere. A fully interactive one-dimensional chemical-kinetics model of atmospheric trace constituents is used to estimate the photochemical consequences of such a large NO injection. The 35-45% hemispherical ozone depletion predicted by the model is in keeping with the 30 + or - 15% ozone variation reported for the first year after the Tunguska fall. Attention is also given to the optical anomalies which followed the event for indications of NO(x)-O(x) chemiluminescent emissions, NO2 solar absorption, and meteoric dust turbidity, along with possible climate changes due to the nearly one million tons of pulverized dust deposited in the mesosphere and stratosphere by the meteor.

  8. Impacts of chemical modification on the toxicity of diverse nanocellulose materials to developing zebrafish.

    Science.gov (United States)

    Harper, Bryan J; Clendaniel, Alicea; Sinche, Federico; Way, Daniel; Hughes, Michael; Schardt, Jenna; Simonsen, John; Stefaniak, Aleksandr B; Harper, Stacey L

    2016-06-01

    Cellulose is an abundant and renewable resource currently being investigated for utility in nanomaterial form for various promising applications ranging from medical and pharmaceutical uses to mechanical reinforcement and biofuels. The utility of nanocellulose and wide implementation ensures increasing exposure to humans and the environment as nanocellulose-based technologies advance. Here, we investigate how differences in aspect ratio and changes to surface chemistry, as well as synthesis methods, influence the biocompatibility of nanocellulose materials using the embryonic zebrafish. Investigations into the toxicity of neutral, cationic and anionic surface functionalities revealed that surface chemistry had a minimal influence on the overall toxicity of nanocellulose materials. Higher aspect ratio cellulose nanofibers produced by mechanical homogenization were, in some cases, more toxic than other cellulose-based nanofibers or nanocrystals produced by chemical synthesis methods. Using fluorescently labeled nanocellulose we were able to show that nanocellulose uptake did occur in embryonic zebrafish during development. We conclude that the benign nature of nanocellulose materials makes them an ideal platform to systematically investigate the inherent surface features driving nanomaterial toxicity in order to create safer design principles for engineered nanoparticles.

  9. Impact of lignin and carbohydrate chemical structures on degradation reactions during hardwood kraft pulping processes

    Directory of Open Access Journals (Sweden)

    Ricardo B. Santos

    2013-02-01

    Full Text Available Most studies aimed at determining rates of hardwood delignification and carbohydrate degradation have focused on understanding the behavior of a single wood species. Such studies tend to determine either the delignification rate or the rate of carbohydrate degradation without examining the potential interactions resulting from related variables. The current study provides a comprehensive evaluation on both lignin and carbohydrate degradation during kraft pulping of multiple hardwood species. The kraft delignification rates of E. urograndis, E. nitens, E. globulus, sweet gum, maple, red oak, red alder, cottonwood, and acacia were obtained. Furthermore, the kinetics of glucan, xylan, and total carbohydrate dissolution during the bulk phase of the kraft pulping process for the above species were also investigated. The wide ranges of delignification and carbohydrate degradation rates were correlated to wood chemical characteristics. It appears that the S/G ratio and lignin-carbohydrate-complexes (LCCs are the main characteristics responsible for the differences in kraft pulping performance among the hardwoods studied.

  10. Density functional theory analysis of the impact of steric interaction on the function of switchable polarity solvents.

    Science.gov (United States)

    McNally, Joshua S; Noll, Bruce; Orme, Christopher J; Wilson, Aaron D

    2015-06-01

    A density functional theory (DFT) analysis has been performed to explore the impact of steric interactions on the function of switchable polarity solvents (SPS) and their implications on a quantitative structure-activity relationship (QSAR) model previously proposed for SPS. An X-ray crystal structure of the N,N-dimethylcyclohexylammonium bicarbonate (Hdmcha) salt has been solved as an asymmetric unit containing two cation/anion pairs, with a hydrogen bonding interaction observed between the bicarbonate anions, as well as between the cation and anion in each pair. DFT calculations provide an optimized structure of Hdmcha that closely resembles experimental data and reproduces the cation/anion interaction with the inclusion of a dielectric field. Relaxed potential energy surface (PES) scans have been performed on Hdmcha-based computational model compounds, differing in the size of functional group bonded to the nitrogen center, to assess the steric impact of the group on the relative energy and structural properties of the compound. Results suggest that both the length and amount of branching associated with the substituent impact the energetic limitations on rotation of the group along the N-R bond and NC-R bond, and disrupt the energy minimized position of the hydrogen bonded bicarbonate group. The largest interaction resulted from functional groups that featured five bonds between the ammonium proton and a proton on a functional group with the freedom of rotation to form a pseudo six membered ring which included both protons.

  11. Measuring the Impact of Financial Intermediation: Linking Contract Theory to Econometric Policy Evaluation.

    Science.gov (United States)

    Townsend, Robert M; Urzua, Sergio S

    2009-09-01

    We study the impact that financial intermediation can have on productivity through the alleviation of credit constraints in occupation choice and/or an improved allocation of risk, using both static and dynamic structural models as well as reduced form OLS and IV regressions. Our goal in this paper is to bring these two strands of the literature together. Even though, under certain assumptions, IV regressions can recover accurately the true model-generated local average treatment effect, these are quantitatively different, in order of magnitude and even sign, from other policy impact parameters (e.g., ATE and TT). We also show that laying out clearly alternative models can guide the search for instruments. On the other hand adding more margins of decision, i.e., occupation choice and intermediation jointly, or adding more periods with promised utilities as key state variables, as in optimal multi-period contracts, can cause the misinterpretation of IV as the causal effect of interest.

  12. Assessing the Impact of Capture on Wild Animals: The Case Study of Chemical Immobilisation on Alpine Ibex.

    Directory of Open Access Journals (Sweden)

    Francesca Brivio

    Full Text Available The importance of capturing wild animals for research and conservation projects is widely shared. As this activity continues to become more common, the need to assess its negative effects increases so as to ensure ethical standards and the validity of research results. Increasing evidence has revealed that indirect (physiological and behavioural effects of capture are as important as direct risks (death or injury and that different capture methodologies can cause heterogeneous effects. We investigated the influence of chemical immobilisation on Alpine ibex (Capra ibex: during the days following the capture we collected data on spatial behaviour, activity levels of both males and females, and male hormone levels. Moreover, we recorded the reproductive status of each marked female during the breeding seasons of 15 years. Then, by several a priori models we investigated the effects of the capture taking into account biological factors and changes in environmental conditions. Our results showed that chemical immobilisation did not affect either spatial behaviour (for both males and females or male hormone levels, though both sexes showed reduced activity levels up to two days after the capture. The capture did not significantly affect the likelihood for a female to give birth in the following summer. Our findings highlighted the scarce impact of chemical immobilisation on ibex biology, as we detected alteration of activity levels only immediately after the capture if compared to the following days (i.e., baseline situation. Hence, the comparison of our findings with previous research showed that our methodology is one of the less invasive procedures to capture large mammals. Nonetheless, in areas characterised by high predator density, we suggest that animals released be carefully monitored for some hours after the capture. Moreover, researchers should avoid considering data collected during the first days after the manipulation in order to avoid

  13. Assessing the Impact of Capture on Wild Animals: The Case Study of Chemical Immobilisation on Alpine Ibex.

    Science.gov (United States)

    Brivio, Francesca; Grignolio, Stefano; Sica, Nicoletta; Cerise, Stefano; Bassano, Bruno

    2015-01-01

    The importance of capturing wild animals for research and conservation projects is widely shared. As this activity continues to become more common, the need to assess its negative effects increases so as to ensure ethical standards and the validity of research results. Increasing evidence has revealed that indirect (physiological and behavioural) effects of capture are as important as direct risks (death or injury) and that different capture methodologies can cause heterogeneous effects. We investigated the influence of chemical immobilisation on Alpine ibex (Capra ibex): during the days following the capture we collected data on spatial behaviour, activity levels of both males and females, and male hormone levels. Moreover, we recorded the reproductive status of each marked female during the breeding seasons of 15 years. Then, by several a priori models we investigated the effects of the capture taking into account biological factors and changes in environmental conditions. Our results showed that chemical immobilisation did not affect either spatial behaviour (for both males and females) or male hormone levels, though both sexes showed reduced activity levels up to two days after the capture. The capture did not significantly affect the likelihood for a female to give birth in the following summer. Our findings highlighted the scarce impact of chemical immobilisation on ibex biology, as we detected alteration of activity levels only immediately after the capture if compared to the following days (i.e., baseline situation). Hence, the comparison of our findings with previous research showed that our methodology is one of the less invasive procedures to capture large mammals. Nonetheless, in areas characterised by high predator density, we suggest that animals released be carefully monitored for some hours after the capture. Moreover, researchers should avoid considering data collected during the first days after the manipulation in order to avoid biased

  14. Using signal detection theory to test the impact of negative emotion on sub-clinical paranoia.

    Science.gov (United States)

    Westermann, Stefan; Lincoln, Tania M

    2010-06-01

    A novel experimental paradigm for measuring state paranoia by means of signal detection theory was evaluated. A liberal response bias, indicating the tendency to recognize facial expressions as threatening, was expected to reflect paranoia. Against theoretical expectations, heightened paranoia questionnaire scores were associated with a non-liberal bias, which was not affected by negative emotion per se. However, subsequent analyses revealed that, if anxious, participants with heightened paranoia adopted a comparatively more liberal response bias. These findings corroborate the eminent role of anxiety in paranoia and demonstrate that state paranoia can be captured with the presented paradigm.

  15. SOCIAL THEORY OF INTERNATIONAL POLITICS: The impact of social constructivism in international politics Alexander Wendt

    OpenAIRE

    Barros, Marilene; University of California Santa Barbara

    2013-01-01

     Following the structure of Wendt’s book, I will present in this article the main arguments of his social theory, and then explain how Wendt applies them to international politics. This account will render a critique those points to the problems and promises of Wendt’s social constructivism. I argue that despite flaws in his constitutive approach, his focus on the domestic-international aspect of agency and its relation to structure (of the state system) renders a significant contribution to ...

  16. The impact of microsaccades on vision: towards a unified theory of saccadic function.

    Science.gov (United States)

    Martinez-Conde, Susana; Otero-Millan, Jorge; Macknik, Stephen L

    2013-02-01

    When we attempt to fix our gaze, our eyes nevertheless produce so-called 'fixational eye movements', which include microsaccades, drift and tremor. Fixational eye movements thwart neural adaptation to unchanging stimuli and thus prevent and reverse perceptual fading during fixation. Over the past 10 years, microsaccade research has become one of the most active fields in visual, oculomotor and even cognitive neuroscience. The similarities and differences between microsaccades and saccades have been a most intriguing area of study, and the results of this research are leading us towards a unified theory of saccadic and microsaccadic function.

  17. A two-factor theory for concussion assessment using ImPACT: memory and speed.

    Science.gov (United States)

    Schatz, Philip; Maerlender, Arthur

    2013-12-01

    We present the initial validation of a two-factor structure of Immediate Post-Concussion Assessment and Cognitive Testing (ImPACT) using ImPACT composite scores and document the reliability and validity of this factor structure. Factor analyses were conducted for baseline (N = 21,537) and post-concussion (N = 560) data, yielding "Memory" (Verbal and Visual) and "Speed" (Visual Motor Speed and Reaction Time) Factors; inclusion of Total Symptom Scores resulted in a third discrete factor. Speed and Memory z-scores were calculated, and test-retest reliability (using intra-class correlation coefficients) at 1 month (0.88/0.81), 1 year (0.85/0.75), and 2 years (0.76/0.74) were higher than published data using Composite scores. Speed and Memory scores yielded 89% sensitivity and 70% specificity, which was higher than composites (80%/62%) and comparable with subscales (91%/69%). This emergent two-factor structure has improved test-retest reliability with no loss of sensitivity/specificity and may improve understanding and interpretability of ImPACT test results.

  18. Chemical and mineralogical size segregation in the impact disruption of anhydrous stone meteorites

    Energy Technology Data Exchange (ETDEWEB)

    Flynn, G.J.; Durda, D.D. (SUNYP); (SW Research Institute)

    2005-02-02

    We performed impact disruption experiments on pieces from eight different anhydrous chondritic meteorites - four weathered ordinary chondrite finds from North Africa (NWA791, NWA620, NWA869 and MOR001), three almost unweathered ordinary chondrite falls (Mbale, Gao, and Saratov), and an almost unweathered carbonaceous chondrite fall (Allende). In each case the impactor was a small (1/8 or 1/4 in) aluminum sphere fired at the meteorite target at {approx} 5 km/s, comparable to the mean collision speed in the main-belt. Some of the {approx}5 to {approx} 150 {micro}m debris from each disruption was collected in aerogel capture cells, and the captured particles were analyzed by in situ synchrotron-based X-ray fluorescence. For each meteorite, many of the smallest particles (< 10 {micro}m up to 35 {micro}m in size, depending on the meteorite) exhibit very high Ni/Fe ratios compared to the Ni/Fe ratios measured in the larger particles (> 45 {micro}m), a composition consistent with the smallest debris being dominated by matrix material while the larger debris is dominated by fragments from olivine chondrules. These results may explain why the {approx} 10 {micro}m interplanetary dust particles (IDPs) collected from the Earth's stratosphere are C-rich and volatile-rich compared to the presumed solar nebula composition. The {approx} 10 {micro}m IDPs may simply sample the matrix of an inhomogeneous parent body, structurally and mineralogically similar to the chondritic meteorites, which are inhomogeneous assemblages of compact, strong, C- and volatile-poor chondrules that are distributed in a more porous, C- and volatile-rich matrix. In addition, these results may explain why the micrometeorites, which are {approx} 50 {micro}m to millimeters in size, recovered from the polar ices are Ni- and S-poor compared to chondritic meteorites, since these polar micrometeorites may preferentially sample fragments from the Ni- and S-poor olivine chondrules. These results indicate that

  19. The lack of foundation in the mechanism on which are based the physico-chemical theories for the origin of the genetic code is counterposed to the credible and natural mechanism suggested by the coevolution theory.

    Science.gov (United States)

    Di Giulio, Massimo

    2016-06-21

    I analyze the mechanism on which are based the majority of theories that put to the center of the origin of the genetic code the physico-chemical properties of amino acids. As this mechanism is based on excessive mutational steps, I conclude that it could not have been operative or if operative it would not have allowed a full realization of predictions of these theories, because this mechanism contained, evidently, a high indeterminacy. I make that disapproving the four-column theory of the origin of the genetic code (Higgs, 2009) and reply to the criticism that was directed towards the coevolution theory of the origin of the genetic code. In this context, I suggest a new hypothesis that clarifies the mechanism by which the domains of codons of the precursor amino acids would have evolved, as predicted by the coevolution theory. This mechanism would have used particular elongation factors that would have constrained the evolution of all amino acids belonging to a given biosynthetic family to the progenitor pre-tRNA, that for first recognized, the first codons that evolved in a certain codon domain of a determined precursor amino acid. This happened because the elongation factors recognized two characteristics of the progenitor pre-tRNAs of precursor amino acids, which prevented the elongation factors from recognizing the pre-tRNAs belonging to biosynthetic families of different precursor amino acids. Finally, I analyze by means of Fisher's exact test, the distribution, within the genetic code, of the biosynthetic classes of amino acids and the ones of polarity values of amino acids. This analysis would seem to support the biosynthetic classes of amino acids over the ones of polarity values, as the main factor that led to the structuring of the genetic code, with the physico-chemical properties of amino acids playing only a subsidiary role in this evolution. As a whole, the full analysis brings to the conclusion that the coevolution theory of the origin of the

  20. Evaluating the impact of a fluoropolymer plant on a river macrobenthic community by a combined chemical, ecological and genetic approach.

    Science.gov (United States)

    Rusconi, Marianna; Marziali, Laura; Stefani, Fabrizio; Valsecchi, Sara; Bettinetti, Roberta; Mazzoni, Michela; Rosignoli, Federica; Polesello, Stefano

    2015-12-15

    Effect-based monitoring is a recommended approach suggested in European Guidelines to assess the response of ecosystem affected by a pollution source, considering the effects at community, population, individual but also at suborganism level. A combined chemical, ecological and genetic approach was applied in order to assess the impact of a fluoropolymer plant on the macrobenthic community of the Northern Italian river Bormida (Piedmont region). The macrobenthic community living downstream of the industrial discharge was chronically exposed to a mixture of perfluoroalkyl substances (PFAS), with perfluorooctanoic acid as the main compound, at concentrations up to several μgL(-1). Ecological assessment proved that the downstream community was not substantially different from that living upstream of the pollution source. The impact on community is not quantifiable with the traditional monitoring methods used for ecological classification under European regulation because macrobenthic communities showed only slight differences in their structure. In order to highlight effects on genetic variability of the native population, a subcellular analysis by using the AFLP (Amplified Fragment Length Polymorphism) genetic technique was applied to genotype of individuals of a selected species (Hydropsyche modesta, Trichoptera) collected in the two sampling sites. Percentage of variation between the two populations was 6.8%, a threshold compatible with a genetic drift induced in the downstream population. The genetic study carried out in field identified a significant divergence between exposed and non-exposed populations, but at present it is not possible to associate this divergence to a specific effect induced by PFAS.

  1. Including chemical-related impact categories in LCA on printed matter does it matter?

    DEFF Research Database (Denmark)

    Larsen, Henrik Fred; Hansen, Morten Søes; Hauschild, Michael Zwicky

    2004-01-01

    environmental impacts and consumption of resources along the life cycle of a generic printed matter produced on a fictitious sheet feed offset printing industry in Europe. The results are to be used for developing ecolabelling criteria. Main activities at all stages in the life cycle are covered. However...... communication covering books, pamphlets etc. As time scope for the production stage 1990 ¡V 2002 is chosen and as technological scope mainly modern technology (not state-of-the-art) used at least in Northern Europe is used. Marginal approaches are used for production of electricity (natural gas) and paper...... on the report ¡§Life Cycle Assessment of generic printed matter from a fictitious sheet fed printing industry¡¨ [1] which is going to be published by the Danish EPA as part of the project ¡§Ecolabelling of printed matter¡¨. Goal and scope The goal of the study is to identify the distribution of potential...

  2. Impact of forest fire on physical, chemical and biological properties of soil: A review

    Directory of Open Access Journals (Sweden)

    Satyam Verma

    2012-09-01

    Full Text Available Forest fire is very common to all the ecosystems of the world. It affects both vegetation and soil. It is also helpful in maintaining diversity and stability of ecosystems. Effect of forest fire and prescribed fire on forest soil is very complex. It affects soil organic matter, macro and micro-nutrients, physical properties of soil like texture, colour, pH, Bulk Density as well as soil biota. The impact of fire on forest soil depends on various factors such as intensity of fire, fuel load and soil moisture. Fire is beneficial as well as harmful for the forest soil depending on its severity and fire return interval. In low intensity fires, combustion of litter and soil organic matter increase plant available nutrients, which results in rapid growth of herbaceous plants and a significant increase in plant storage of nutrients. Whereas high intensity fires can result into complete loss of soil organic matter, volatilization of N, P, S, K, death of microbes, etc. Intense forest fire results into formation of some organic compounds with hydrophobic properties, which results into high water repellent soils. Forest fire also causes long term effect on forest soil. The purpose of this paper is to review the effect of forest fire on various properties of soil, which are important in maintaining healthy ecosystem.

  3. Reactive hydro- end chlorocarbons in the troposphere and lower stratosphere : sources, distributions, and chemical impact

    Science.gov (United States)

    Scheeren, H. A.

    2003-09-01

    The work presented in this thesis focuses on measurements of chemical reactive C2 C7 non-methane hydrocarbons (NMHC) and C1 C2 chlorocarbons with atmospheric lifetimes of a few hours up to about a year. The group of reactive chlorocarbons includes the most abundant atmospheric species with large natural sources, which are chloromethane (CH3Cl), dichloromethane (CH2Cl2), and trichloromethane (CHCl3), and tetrachloroethylene (C2Cl4) with mainly anthropogenic sources. The NMHC and chlorocarbons are present at relatively low quantities in our atmosphere (10-12 10-9 mol mol-1 of air). Nevertheless, they play a key role in atmospheric photochemistry. For example, the oxidation of NMHC plays a dominant role in the formation of ozone in the troposphere, while the photolysis of chlorocarbons contributes to enhanced ozone depletion in the stratosphere. In spite of their important role, however, their global source and sinks budgets are still poorly understood. Hence, this study aims at improving our understanding of the sources, distribution, and chemical role of reactive NMHC and chlorocarbons in the troposphere and lower stratosphere. To meet this aim, a comprehensive data set of selected C2 C7 NMHC and chlorocarbons has been analyzed, derived from six aircraft measurement campaigns with two different jet aircrafts (the Dutch TUD/NLR Cessna Citation PH-LAB, and the German DLR Falcon) conducted between 1995 and 2001 (STREAM 1995 and 1997 and 1998, LBA-CLAIRE 1998, INDOEX 1999, MINOS 2001). The NMHC and chlorocarbons have been detected by gas-chromatography (GC-FID/ECD) in pre-concentrated whole air samples collected in stainless steel canister on-board the measurement aircrafts. The measurement locations include tropical (Maldives/Indian Ocean and Surinam), midlatitude (Western Europe and Canada) and polar regions (Lapland/northern Sweden) between the equator to about 70ºN, covering different seasons and pollution levels in the troposphere and lower stratosphere. Of

  4. Mechano-chemical spinodal decomposition: A phenomenological theory of phase transformations in multi-component, crystalline solids

    CERN Document Server

    Rudraraju, Shiva; Garikipati, Krishna

    2015-01-01

    We present a new phenomenological treatment of phase transformations in multi-component crystalline solids driven by free energy density functions that are non-convex in mechanical and chemical variables. We identify the mechano-chemical spinodal as the region in strain-composition space where the free energy density function is non-convex. Our treatment describes diffusional phase transformations that are accompanied by symmetry breaking structural changes of the crystal unit cell due to mechanical instabilities in the mechano-chemical spinodal. This approach is relevant to phase transformations wherein the structural order parameters can be expressed as linear combinations of strains relative to a high-symmetry reference crystal. Because the local strains in an inhomogeneous, transforming microstructure can be finite, the elasticity problem must account for geometric nonlinearity. Furthermore, for physical consistency and mathematical well-posedness, we regularize the free energy density functions by interf...

  5. Direct-to-consumer (DTC) antidepressant advertising and consumer misperceptions about the chemical imbalance theory of depression: the moderating role of skepticism.

    Science.gov (United States)

    Park, Jin Seong; Ahn, Ho-Young Anthony

    2013-01-01

    Based on a survey with members of an online consumer panel (N= 699), this study revealed that: (a) a substantial percentage of consumers held misperceptions about the chemical imbalance theory of depression; (b) personal and interpersonal experiences with depression positively related to such misperceptions; (c) overall, exposure to direct-to-consumer (DTC) antidepressant advertising did not significantly relate to misperceptions; and (d) DTC exposure magnified misperceptions when consumers were highly trustful of DTC advertising, whereas exposure diluted misperceptions when consumers were highly skeptical. Theoretical and practical implications of the research are discussed, especially in light of the social responsibility of DTC advertising.

  6. Health Impacts Estimation of Mineralogical and Chemical Characterization of Suspended Atmospheric Particles over the East Desert

    Directory of Open Access Journals (Sweden)

    U. A. Rahoma

    2010-01-01

    Full Text Available Problem statement: The small size fraction of aerosols, measured as PM10 and PM2.5, rather than the larger particles, is considered to be responsible for most of the health effects. Such particles have a relatively long residence time in the atmosphere and can therefore travel over long distances. Hence, a large portion of ambient concentrations of PM10 and in particular of particles with an aerodynamic diameter less than 2.5 µm (PM2.5, can be attributed to long range trans boundary air pollution or to other remote sources. The estimates of exposure and of health effects are based on a number of uncertain assumptions and data sets, as described in previous article. Approach: In industrialized Middle East countries, the daily deposition of PM10 particles in the lungs is roughly 250 µg day-1, which represents a small dose in terms of traditional toxicology studies. Studies of PM10 have considered this total material but have not asked how much its chemical or physical characteristics contribute to its total toxicity. Results: This article focuses on the description of the present knowledge on PM10 concentration fields and predominant sources contributing to PM10 from long range transport of pollution. PM10 is a complex mixture of many known and unknown components; therefore, a short introduction on the composition of PM10 is given. The studies denote to the African dust from mean PM10 levels background levels are still 5-10 mg m3 higher in the Eastern Basin (EMB when compared with those in the Western (WMB, mainly due to the higher anthropogenic and sea spray loads. Conclusion: As regards for the seasonal trends, these are largely driven by the occurrence of African dust events, resulting in a spring-early summer maximum over the EMB and a clear summer maximum in the WMB, although in this later region the recirculation of aged air masses play an important role. Furthermore, a marked seasonal trend is still evident when subtracting the African

  7. Impact of flavor and Higgs physics on theories beyond the standard model

    Energy Technology Data Exchange (ETDEWEB)

    Casagrande, Sandro

    2013-02-13

    Quantum effects of physics beyond the Standard Model receive strong indirect constraints from precisely measured collider observables. In the conceptual part of this thesis, we apply the generic relations between particle interactions in perturbatively unitary theories to calculate one-loop amplitudes for flavor physics. We provide template results applicable for any model of this class. We also investigate example models that are partly and such that are not perturbatively unitary: the Littlest Higgs model and Randall-Sundrum models. The latter have a unique coupling structure, which we cover exhaustively. We find strong constraints on the Randall-Sundrum models and numerically compare those from flavor, electroweak precision, and Higgs physics by performing detailed parameter scans. We observe interesting correlations between flavor observables, and we find that constraints from Higgs production and decays are already competitive.

  8. Understanding the Impact of User Frustration Intensities on Task Performance Using the OCC Theory of Emotions

    Science.gov (United States)

    Washington, Gloria

    2012-01-01

    Have you heard the saying "frustration is written all over your falce"? Well this saying is true, but that is not the only place. Frustration is written all over your face and your body. The human body has various means to communicate an emotion without the utterance of a single word. The Media Equation says that people interact with computers as if they are human: this includes experiencing frustration. This research measures frustration by monitoring human body-based measures such as heart rate, posture, skin temperature. and respiration. The OCC Theory of Emotions is used to separate frustration into different levels or intensities. The results of this study showed that individual intensities of frustration exist, so that task performance is not degraded. Results from this study can be used by usability testers to model how much frustration is needed before task performance measures start to decrease.

  9. Roles of Chemical Complexity and Evolutionary Theory in Some Hepatic and Intestinal Enzymatic Systems in Chemical Reproducibility and Clinical Efficiency of Herbal Derivatives

    Directory of Open Access Journals (Sweden)

    Francesco Di Pierro

    2014-01-01

    Full Text Available Despite the great marketing success, most physicians attribute poor efficacy to herbals. This perception is due to two situations that are an integral part of the herbal topic. The first is the poor phytochemical reproducibility obtained during the production process of herbal extracts, as herbal extracts are not always standardized in the whole manufacturing process, but only in their titer. The second problem is linked to the evolution of important enzymatic systems: cytochromes and ABC proteins. They are both enzyme classes with detoxifying properties and seem to have evolved from the molecular mould provided by active plant substances. During the evolution, as still happens today, polyphenols, saponins, terpenes, and alkaloids were ingested together with food. They do not possess any nutritional value but seem to be provided with a potential pharmacological activity. Cytochromes and ABC proteins, which evolved over time to detoxify food from vegetable chemical “actives,” now seem to limit the action of herbal derivatives. The comprehension of these 2 events may explain the origin of the widespread scepticism of physicians about herbal medicine and suggests that, after correct herbal standardization, use of antagonists of cytochromes and ABC systems will make it possible to recover their pharmacological potential.

  10. Impact of ancient charcoal kilns on chemical properties of several forest soils after 2 centuries

    Science.gov (United States)

    Dufey, Joseph; Hardy, Brieuc; Cornelis, Jean-Thomas

    2014-05-01

    negative charge of charcoal results from surface oxidation processes over time. This charge varies over quite a wide range of values according to soil type, which might be explained by the nature of the charred wood. The surface soil horizons at kiln site show a completely desaturated exchange complex, comparable to the reference soils. However, the raise of the base saturation in the underlying horizons reflects the past liming effect of ashes produced by wood charring that has been completely erased from the topsoil in 200 years. Exchangeable K+ in the topsoil layers of kiln sites is very low, which can be related to an enhanced selectivity for Mg++ and Ca++ on the exchange complex of old charred material. Similarly, very little Pav is extracted from charcoal-enriched horizons, suggesting that Pav is either reduced in quantity or in availability. Our data clearly highlight the long-term effect of the accumulation of charred material on the evolution of soil chemical properties due to charcoal ageing and nutrient leaching.

  11. Natural hazards impact on the technosphere from the point of view of the stability and chaos theory

    Science.gov (United States)

    Kudin, Valery; Petrova, Elena

    2013-04-01

    Technological disasters occur when the technosphere gets into the transition interval from its stable state to the chaos. Unstable state of the system is one of the possible patterns in scenario of dynamic transition to a chaotic state through a cascade of bifurcations. According to the theory of stability, the chaotic dynamics of the state is caused due to a constant supply of energy into the system from the outside. The role of external source of energy for the man-made technosphere play environmental impacts such as natural hazards or phenomena. A qualitative change in the state of the system depends on the scale and frequency of these natural impacts. Each of the major natural-technological catastrophes is associated with a long chain of triggers and effects in the unfavorable combination of many unlikely accidental circumstances and human factors. According to the classical Gaussian distribution, large deviations are so rare that they can be ignored. However, many accidents and disasters generate statistics with an exponental distribution. In this case, rare events can not be ignored, such cases are often referred to as "heavy-tailed distributions". We should address them differently than the "usual" accidents that fit the description of normal distributions. In the case of "an exponental disaster" we should expect the worst. This is a sphere in which the elements of the stability and chaos theory are of a crucial position. Nowadays scientific research related to the forecast focus on the description and prediction of rare catastrophic events. It should be noted that the asymptotic behavior of such processes before the disaster is so-called blow-up regime, where one or more variables that characterize the system, grow to infinity in a finite time. Thus, in some cases we can reffer to some generic scenarios of disasters. In some model problems, where some value changes in chaotic regime and sometimes makes giant leaps, we can identify precursors that signal

  12. Advances in chemical physics, advancing theory for kinetics and dynamics of complex, many-dimensional systems clusters and proteins

    CERN Document Server

    Rice, Stuart A; Komatsuzaki, Tamiki; Berry, R Stephen; Leitner, David M; Rice, Stuart A; Berry, R Stephen Stephen; Leitner, David M M

    2011-01-01

    This series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 145 in the series continues to report recent advances with significant, up-to-date chapters by internationally recognized researchers.

  13. An application of the theory of planned behavior to examine the impact of classroom inclusion on elementary school students.

    Science.gov (United States)

    Campbell, Michael

    2010-05-01

    Classroom inclusion serves as the most discussed service delivery model in the debate over the most appropriate way to provide education for students with disabilities. Integrating students with disabilities with nondisabled peers may increase attitudes of acceptance, but the literature also indicates that placement alone does not yield an increase in interaction between these two groups of peers (Brinker & Thorpe, 1986; Fryexe & Kennedy, 1995; Kennedy, Shulka, & Fryxell, 1997). This study investigated the impact of classroom inclusion on nondisabled students. Using survey research methods and guided by the Theory of Planned Behavior (Aizen, I. [1985]. From intentions to actions: A theory of planned behavior. In J. Kuhl & J. Beckman [Eds.], Action-control: From cognition to behavior [pp. 11-39]. Heidelberg: Springer), 593 responses were obtained from a convenience sample of 936 third, fourth, and fifth grade students and their parents from 52 classrooms spread across six different schools. Survey results were also collected from these students' parents and their teachers and used to add a richer depth to the data analysis. Implications for policy and practice are drawn. Limitations and recommendations for future research are also indicated.

  14. Extension of a Kinetic-Theory Approach for Computing Chemical-Reaction Rates to Reactions with Charged Particles

    Science.gov (United States)

    Liechty, Derek S.; Lewis, Mark J.

    2010-01-01

    Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties (i.e., no macroscopic reaction rate information) are extended to include reactions involving charged particles and electronic energy levels. The proposed extensions include ionization reactions, exothermic associative ionization reactions, endothermic and exothermic charge exchange reactions, and other exchange reactions involving ionized species. The extensions are shown to agree favorably with the measured Arrhenius rates for near-equilibrium conditions.

  15. Comparing equivalent thermal, high pressure and pulsed electric field processes for mild pasteurization of orange juice: Part II: Impact on specific chemical and biochemical quality parameters

    NARCIS (Netherlands)

    Vervoort, L.; Plancken, van der I.; Grauwet, T.; Timmermans, R.A.H.; Mastwijk, H.C.; Matser, A.M.; Hendrickx, M.E.; Loey, van A.

    2011-01-01

    The impact of thermal, high pressure (HP) and pulsed electric field (PEF) processing for mild pasteurization of orange juice was compared on a fair basis, using processing conditions leading to an equivalent degree of microbial inactivation. Examining the effect on specific chemical and biochemical

  16. Geochemistry of the Dissolved Load of the Changjiang Basin Rivers: Anthropogenic Impacts and Chemical Weathering, Evidences from Major Elements, Sr and B Isotopes

    Institute of Scientific and Technical Information of China (English)

    Benjamin Chetelat; LIU Cong-qiang

    2008-01-01

    @@ 1 Introduction Rivers provide a unique opportunity to have average information about chemical and physical erosion, about the major geochemical fractionations created by these major geological processes but also about the impact and disturbances of human activities on the Earth Engine.

  17. Self-reported household impacts of large-scale chemical contamination of the public water supply, Charleston, West Virginia, USA.

    Directory of Open Access Journals (Sweden)

    Charles P Schade

    Full Text Available A January 2014 industrial accident contaminated the public water supply of approximately 300,000 homes in and near Charleston, West Virginia (USA with low levels of a strongly-smelling substance consisting principally of 4-methylcyclohexane methanol (MCHM. The ensuing state of emergency closed schools and businesses. Hundreds of people sought medical care for symptoms they related to the incident. We surveyed 498 households by telephone to assess the episode's health and economic impact as well as public perception of risk communication by responsible officials. Thirty two percent of households (159/498 reported someone with illness believed to be related to the chemical spill, chiefly dermatological or gastrointestinal symptoms. Respondents experienced more frequent symptoms of psychological distress during and within 30 days of the emergency than 90 days later. Sixty-seven respondent households (13% had someone miss work because of the crisis, missing a median of 3 days of work. Of 443 households reporting extra expenses due to the crisis, 46% spent less than $100, while 10% spent over $500 (estimated average about $206. More than 80% (401/485 households learned of the spill the same day it occurred. More than 2/3 of households complied fully with "do not use" orders that were issued; only 8% reported drinking water against advice. Household assessments of official communications varied by source, with local officials receiving an average "B" rating, whereas some federal and water company communication received a "D" grade. More than 90% of households obtained safe water from distribution centers or stores during the emergency. We conclude that the spill had major economic impact with substantial numbers of individuals reporting incident-related illnesses and psychological distress. Authorities were successful supplying emergency drinking water, but less so with risk communication.

  18. Self-reported household impacts of large-scale chemical contamination of the public water supply, Charleston, West Virginia, USA.

    Science.gov (United States)

    Schade, Charles P; Wright, Nasandra; Gupta, Rahul; Latif, David A; Jha, Ayan; Robinson, John

    2015-01-01

    A January 2014 industrial accident contaminated the public water supply of approximately 300,000 homes in and near Charleston, West Virginia (USA) with low levels of a strongly-smelling substance consisting principally of 4-methylcyclohexane methanol (MCHM). The ensuing state of emergency closed schools and businesses. Hundreds of people sought medical care for symptoms they related to the incident. We surveyed 498 households by telephone to assess the episode's health and economic impact as well as public perception of risk communication by responsible officials. Thirty two percent of households (159/498) reported someone with illness believed to be related to the chemical spill, chiefly dermatological or gastrointestinal symptoms. Respondents experienced more frequent symptoms of psychological distress during and within 30 days of the emergency than 90 days later. Sixty-seven respondent households (13%) had someone miss work because of the crisis, missing a median of 3 days of work. Of 443 households reporting extra expenses due to the crisis, 46% spent less than $100, while 10% spent over $500 (estimated average about $206). More than 80% (401/485) households learned of the spill the same day it occurred. More than 2/3 of households complied fully with "do not use" orders that were issued; only 8% reported drinking water against advice. Household assessments of official communications varied by source, with local officials receiving an average "B" rating, whereas some federal and water company communication received a "D" grade. More than 90% of households obtained safe water from distribution centers or stores during the emergency. We conclude that the spill had major economic impact with substantial numbers of individuals reporting incident-related illnesses and psychological distress. Authorities were successful supplying emergency drinking water, but less so with risk communication.

  19. Soil chemicals properties and wheat genotype impact on micronutrient and toxic elements content in wheat integral flour

    Directory of Open Access Journals (Sweden)

    Krunoslav Karalić

    2012-02-01

    Full Text Available Aim To determine impact of soil chemical properties and different wheat genotypes in Croatia on micronutrient and toxic elements content in wheat integral flour. Methods Research was conducted and soil samples were collected from two different production areas in the Republic of Croatia: Ovčara and Dalj. Besides soil samples, grain samples of four different Croatian wheat genotypes were also collected and analyzed. In total, 40 samples of soil and 40 samples of wheat grain were analysed for total (aqua regia and plant available (EDTA extraction heavy metal content of Fe, Mn, Zn, Cu, Pb, Cd. Results Determined soil pHKCl ranged from 5.63 to 6.25 at Ovčara and from 6.95 to 7.37 at Dalj sampling sites. The highest total concentration of heavy metals in soil were determined for Fe, followed by Mn, Zn, Cu, Pb and the lowest total concentration wasrecorded for Cd. The highest EDTA concentrations in soil were determined for Mn, than followed by Fe, Cu, Pb, and the lowest EDTA concentration was recorded for Cd. The highest concentration in integral wheat flour was found for Fe, than lower for Mn, Zn, Cu, Pb and the lowest concentration was found for Cd. If consumers in Croatia used daily 203 g of bread made of integral flour, they would take 2.31 to 8.44 µg Cd daily, depending on soil and wheat genotype.Conclusion The analysed soil and winter wheat genotypes have significant impact on potential daily intake of toxic and essentialheavy metals by integral flour or bread.

  20. Bacteriological and physico-chemical assessment of wastewater in different region of Tunisia: impact on human health

    Directory of Open Access Journals (Sweden)

    Hassine Mouna

    2011-05-01

    Full Text Available Abstract Background In many parts of the world, health problems and diseases have often been caused by discharging untreated or inadequately treated wastewater. In this study, we aimed to control physico-chemical parameters in wastewater samples. Also, microbiological analyses were done to reveal Salmonella strains and each Escherichia coli (E.coli pathotype. Findings Sixty wastewater samples were collected from fifteen different regions of Tunisia. All physico-chemical parameters (pH, residual free chlorine, total suspended solids, biological oxygen demand, and chemical oxygen demand were evaluated. For microbiological analyses, samples were filtered to concentrate bacteria. DNA was extracted by boiling and subjected to polymerase chain reaction (PCR using different pairs of primers. The mean pH values recorded for the sampling point were above the WHO pH tolerance limit. The total suspended solids (TSS concentrations varied between 240 mg/L and 733 mg/L in entrance points and between 13 mg/L and 76 mg/L in exit points. In entrance points, the studied wastewater has an average COD concentration that varied between 795 mg/mL to 1420 mg/mL. Whereas, BOD concentration of the wastewater ranged between 270 mg/L to 610 mg/L. In exit points, COD concentration varied between 59 mg/L and 141 mg/L, whereas BOD concentration ranged from 15 mg/L to 87 mg/L. The bacteriological control of wastewaters showed that, in entrance points, Escherichia coli (E.coli was detected at the rate of 76.6%. Three E.coli pathotypes were found: ETEC (53.3%, EAEC (16.6% and EIEC (6.6%. Concerning the ETEC isolated strains, 8 of 16 (50% have only the heat-labile toxin gene, 5 of 16 (31.2% present only the heat-stable toxin gene and 3 of 16 (18.7% of strains possess both heat-labile toxin gene and heat-stable toxin gene. In exist point, the same pathotypes were found but all detected ETEC strains present only the "est" gene. Concerning Salmonella isolated strains; percentages

  1. How social evolution theory impacts our understanding of development in the social amoeba Dictyostelium.

    Science.gov (United States)

    Strassmann, Joan E; Queller, David C

    2011-05-01

    Dictyostelium discoideum has been very useful for elucidating principles of development over the last 50 years, but a key attribute means there is a lot to be learned from a very different intellectual tradition: social evolution. Because Dictyostelium arrives at multicellularity by aggregation instead of through a single-cell bottleneck, the multicellular body could be made up of genetically distinct cells. If they are genetically distinct, natural selection will result in conflict over which cells become fertile spores and which become dead stalk cells. Evidence for this conflict includes unequal representation of two genetically different clones in spores of a chimera, the poison-like differentiation inducing factor (DIF) system that appears to involve some cells forcing others to become stalk, and reduced functionality in migrating chimeras. Understanding how selection operates on chimeras of genetically distinct clones is crucial for a comprehensive view of Dictyostelium multicellularity. In nature, Dictyostelium fruiting bodies are often clonal, or nearly so, meaning development will often be very cooperative. Relatedness levels tell us what benefits must be present for sociality to evolve. Therefore it is important to measure relatedness in nature, show that it has an impact on cooperation in the laboratory, and investigate genes that Dictyostelium uses to discriminate between relatives and non-relatives. Clearly, there is a promising future for research at the interface of development and social evolution in this fascinating group.

  2. Impact of the chemical and physical stability of ketoprofen compounded in various pharmaceutical bases on its topical and transdermal delivery.

    Science.gov (United States)

    Nornoo, Adwoa O; Wulz, Jordan; Yoon, Haena; Nan, Yu; Lese, Michele

    2016-03-01

    Increasing demands for individualized drug treatment has led to an increase in the practice of compounded medications. In this study, we determined the impact of the chemical and physical stability of ketoprofen (10%w/w) cream on its topical/transdermal delivery over a 6-month period. The shelf life of ketoprofen at 25 °C in the pharmaceutical bases LipoDerm and LipoBase (109.94 and 85.9 days) was significantly longer than that in Pluronic Lecithin Organogel (PLO; 44.81 days), justifying extending its beyond use date (BUD) from 30 (USP37/NF32) to at least 60 days in LipoDerm and LipoBase. All the creams evaluated exhibited shear-thinning flow behavior with moderate thixotropy, while the flow properties for LipoBase and PLO creams were altered at storage times greater than 90 days. The percentage of ketoprofen permeated through porcine ear skin was 13.7, 19.1 and 12.7% of the dose from LipoDerm, LipoBase and PLO, respectively and decreased 2- to 3-fold after 28 days of storage. Flux ranging from 85.3 to 446.7 µg/cm(2)/h and topical delivery, on the other hand, were not influenced by storage duration past 28 days. In conclusion, this study justifies extending the BUD of ketoprofen in LipoDerm and LipoBase to 60 days if used for topical delivery only.

  3. Modeling the Changing Chemical Composition of the Atmosphere: Impacts from the Stratosphere, Transport Modes and Climate Variability

    Science.gov (United States)

    Grewe, V.; Obermaier, K.; Ponater, M.; Matthes, S.

    2008-12-01

    The chemical composition of the atmosphere is permanently changing, driven by changes in emissions (natural and anthropogenic) as well as natural climate variability (e.g. El Nino, stratospheric variability). Here, an ensemble climate chemistry simulation for the period 1960 to 2020 is presented in which stratospheric and tropospheric chemistry are regarded consistently (Dameris et al., 2005; Grewe, 2007). Changes in chemistry and radiative forcing are analysed in detail. The results show: a reduced tropospheric ozone increase in the 90s caused by a decrease of stratospheric ozone influxes due to stratospheric ozone depletion. a reduced tropospheric ozone column in the equatorial pacific region due to El Nino (in agreement with observations), however an increase in lightning and related tropospheric ozone. a peak in ozone production efficiency due to NOx emission in around 1990 decrease in lightning NOx emissions over the whole period due to less (though stronger) convective events. differences between the radiative efficiency of tropospheric ozone changes contributed by individual sources changes of the radiative efficiency of the same source throughout the 60-yr period Grewe, V., Impact of climate variability on tropospheric ozone, Science of The Total Environment, 374, 167- 181, 2007. Dameris, M., Grewe, V., Ponater, M., "., Long-term changes and variability in a transient simulation with a chemistry-climate model employing realistic forcing, ACP 5, 2121-2145, 2005.

  4. Kinetics of the benzyl + O(3P) reaction: a quantum chemical/statistical reaction rate theory study.

    Science.gov (United States)

    da Silva, Gabriel; Bozzelli, Joseph W

    2012-12-14

    The resonance stabilized benzyl radical is an important intermediate in the combustion of aromatic hydrocarbons and in polycyclic aromatic hydrocarbon (PAH) formation in flames. Despite being a free radical, benzyl is relatively stable in thermal, oxidizing environments, and is predominantly removed through bimolecular reactions with open-shell species other than O(2). In this study the reaction of benzyl with ground-state atomic oxygen, O((3)P), is examined using quantum chemistry and statistical reaction rate theory. C(7)H(7)O energy surfaces are generated at the G3SX level, and include several novel pathways. Transition state theory is used to describe elementary reaction kinetics, with canonical variational transition state theory applied for barrierless O atom association with benzyl. Apparent rate constants and branching ratios to different product sets are obtained as a function of temperature and pressure from solving the time-dependent master equation, with RRKM theory for microcanonical k(E). These simulations indicate that the benzyl + O reaction predominantly forms the phenyl radical (C(6)H(5)) plus formaldehyde (HCHO), with lesser quantities of the C(7)H(6)O products benzaldehyde, ortho-quinone methide, and para-quinone methide (+H), along with minor amounts of the formyl radical (HCO) + benzene. Addition of O((3)P) to the methylene site in benzyl produces a highly vibrationally excited C(7)H(7)O* adduct, the benzoxyl radical, which can β-scission to benzaldehyde + H and phenyl + HCHO. In order to account for the experimental observation of benzene as the major reaction product, a roaming radical mechanism is proposed that converts the nascent products phenyl and HCHO to benzene + HCO. Oxygen atom addition at the ortho and para ring sites in benzyl, which has not been previously considered, is shown to lead to the quinone methides + H; these species are less-stable isomers of benzaldehyde that are proposed as important combustion intermediates, but

  5. 云理论的规制影响评估%A regulation impact assessment method based on cloud theory

    Institute of Scientific and Technical Information of China (English)

    尚士雄; 西宝

    2011-01-01

    As an effective tool used to evaluate and improve regulation policy, regulatory impact analysis has transferred gradually from developed countries to developing countries. With the lack of regulatory operating framework, inadequate institutions and skills, and a lack of transparency, the application of regulation impact assessment ( RIA ) made slow progress in developing countries, and required an appropriate method to assess the realities of the regulation performance. At first, the coincidence of cloud theory methods and RIA were analyzed, and on this basis, regulatory impact assessment models were built and application examples were taken. The model analyzed the regulatory impact under the social-physical network frame, which may solve the data collection problem in traditional cost-benefit analysis and evaluate the composite effectiveness of regulatory systems, unceasingly improve and increase the quality and efficiency of government regulation.%作为衡量和改进规制政策有效性的工具,规制影响分析逐渐由发达国家向发展中国家渗透和转移.由于发展中国家规制运行框架缺乏,机构和技能不足以及缺乏透明度等导致规制影响评估在发展中国家的应用进展缓慢,因此需要结合实际寻找并使用对规制绩效进行评估的合适方法.首先分析了云理论方法与规制影响评估之间的契合性,在此基础上构建了规制影响评估模型并进行了应用举例.该模型可以解决传统成本收益分析的数据收集问题并对规制系统的有效性进行综合评价,避免了以往因某些非理性因素而产生的主观臆断和盲目决策情况发生,使政府规制的质量和效率得以不断改善和提高.

  6. The Impact of Technology and Distance Education: A Classical Learning Theory Viewpoint

    Directory of Open Access Journals (Sweden)

    Herb Thompson

    1999-01-01

    Full Text Available For the past two years the author has been teaching economics (History of Economic Thought and Economic Development at the tertiary level via the Internet and computer-mediation. This is done primarily for students who are unable or who do not wish to attend classes on campus, but desire an education as good, if not better, as the campus based enterprise. This paper provides a reflective analysis of the theoretical content of that practice. Teaching ‘online’ is a vastly different enterprise than face-to-face exercises, thereby demanding a revaluation of one’s pedagogical theory and praxis. In The German Ideology, Marx and Engels articulated their claim that historically dominant classes embody their ideas in essential forms, representing them as universally valid. It is within this framework that we begin to examine what it means to "know" in economics. How knowledge is legitimated in universities continues to be under-theorised, particularly with regard to electronic transmission. The mechanism of transmission of particular concern here is that which is computer-mediated. Landow represents hypertext as the latest flowering in a long march of democratic processes originating in the displacement of Platonic authority by the lesser authority of the written word. It is argued here that the determinism of the "progressive narrative" within and around the "hypertext revolution" deserves careful scrutiny, particularly in its application to pedagogy. Pedagogical artefacts, such as computers, mediate the transmission of ideas. The question "how does this happen?" relates to the complexity of theorizing the relationship between the educational process and the social relations of capitalist social formations. Over two decades ago, Bowles and Gintis attempted a Marxist understanding of the nature of this relationship. In their conception, pedagogical mechanisms were seen to operate in a fairly deterministic way to mirror and model the norms and values

  7. Spin and spatial dynamics in electron-impact scattering off S-wave He using R-matrix with Time-Dependence theory

    CERN Document Server

    Wragg, Jack

    2016-01-01

    R-matrix with time-dependence theory is applied to electron-impact ionisation processes for He in the S-wave model. Cross sections for electron-impact excitation, ionisation and ionisation with excitation for impact energies between 25 and 225 eV are in excellent agreement with benchmark cross sections. Ultra-fast dynamics induced by a scattering event is observed through time-dependent signatures associated with autoionisation from doubly excited states. Further insight into dynamics can be obtained through examination of the spin components of the time-dependent wavefunction.

  8. Impact

    NARCIS (Netherlands)

    Lohse, Detlef; Bergmann, Raymond; Mikkelsen, Rene; Zeilstra, Christiaan; Meer, van der Devaraj; Versluis, Michel

    2004-01-01

    A lot of information on impacts of solid bodies on planets has been extracted from remote observations of impact craters on planetary surfaces; experiments however with large enough impact energies as compared to the energy stored in the ground are difficult. We approach this problem by downscaled e

  9. The Nature of the Chemical Process. 1. Symmetry Evolution – Revised Information Theory, Similarity Principle and Ugly Symmetry

    Directory of Open Access Journals (Sweden)

    Shu-Kun Lin

    2001-03-01

    Full Text Available Abstract: Symmetry is a measure of indistinguishability. Similarity is a continuous measure of imperfect symmetry. Lewis' remark that “gain of entropy means loss of information” defines the relationship of entropy and information. Three laws of information theory have been proposed. Labeling by introducing nonsymmetry and formatting by introducing symmetry are defined. The function L ( L=lnw, w is the number of microstates, or the sum of entropy and information, L=S+I of the universe is a constant (the first law of information theory. The entropy S of the universe tends toward a maximum (the second law law of information theory. For a perfect symmetric static structure, the information is zero and the static entropy is the maximum (the third law law of information theory. Based on the Gibbs inequality and the second law of the revised information theory we have proved the similarity principle (a continuous higher similarity−higher entropy relation after the rejection of the Gibbs paradox and proved the Curie-Rosen symmetry principle (a higher symmetry−higher stability relation as a special case of the similarity principle. The principles of information minimization and potential energy minimization are compared. Entropy is the degree of symmetry and information is the degree of nonsymmetry. There are two kinds of symmetries: dynamic and static symmetries. Any kind of symmetry will define an entropy and, corresponding to the dynamic and static symmetries, there are static entropy and dynamic entropy. Entropy in thermodynamics is a special kind of dynamic entropy. Any spontaneous process will evolve towards the highest possible symmetry, either dynamic or static or both. Therefore the revised information theory can be applied to characterizing all kinds of structural stability and process spontaneity. Some examples in chemical physics have been given. Spontaneous processes of all kinds of molecular

  10. THE WASTE REDUCTION (WAR) ALGORITHM: ENVIRONMENTAL IMPACTS, ENERGY CONSUMPTION, AND ENGINEERING ECONOMICS

    Science.gov (United States)

    A general theory known as the WAste Reduction (WAR) algorithm has been developed to describe the flow and the generation of potential environmental impact through a chemical process. This theory defines potential environmental impact indexes that characterize the generation and t...

  11. Impact of temperature and storage duration on the chemical and odor quality of military packaged water in polyethylene terephthalate bottles

    Energy Technology Data Exchange (ETDEWEB)

    Greifenstein, Michael, E-mail: Michael.Greifenstein@us.army.mil [Department of Preventive Medicine and Biometrics, 4301 Jones Bridge Road, Uniformed Services University of the Health Sciences, Bethesda, MD 20814 (United States); White, Duvel W., E-mail: duvel.white@us.army.mil [Department of Preventive Medicine and Biometrics, 4301 Jones Bridge Road, Uniformed Services University of the Health Sciences, Bethesda, MD 20814 (United States); Stubner, Alex, E-mail: alex.stubner@usuhs.edu [Department of Preventive Medicine and Biometrics, 4301 Jones Bridge Road, Uniformed Services University of the Health Sciences, Bethesda, MD 20814 (United States); Hout, Joseph, E-mail: joseph.hout@usuhs.edu [Department of Preventive Medicine and Biometrics, 4301 Jones Bridge Road, Uniformed Services University of the Health Sciences, Bethesda, MD 20814 (United States); Whelton, Andrew J., E-mail: ajwhelton@southalabama.edu [Department of Civil Engineering, 3021 Shelby Hall, University of South Alabama, Mobile, AL 36688 (United States)

    2013-07-01

    The impact of temperature and storage time on military packaged water (MPW) quality was examined at four temperatures (23.0 °C to 60.0 °C) for 120 days. Polyethylene terephthalate (PET) bottles were filled in California and Afghanistan with unbuffered water treated by reverse osmosis. The US military's water pH long-term potability standard was exceeded, and US Food and Drug Administration (USFDA) and US Environmental Protection Agency (USEPA) drinking water pH and odor intensity limits were also exceeded. During a 70 day exposure period, Port Hueneme MPW total organic carbon and total trihalomethane levels increased from < 0.25 mg/L to 2.0 ± 0.0 mg/L and < 0.05 μg/L to 51.5 ± 2.1 μg/L, respectively. PET released organic contaminants into MPW and residual disinfectant generated trihalomethane contaminants. After 14 days at 37.7 °C and 60.0 °C, Afghanistan MPW threshold odor number values were 8.0 and 8.6, respectively. Total organic carbon concentration only increased with exposure duration at 60.0 °C. Acetaldehyde and formaldehyde contaminants were not detected likely due to the high method detection limits applied in this study. Phthalate contaminants detected and their maximum levels were butylbenzylphthalate (BBP) 0.43 μg/L, di-n-butylphthalate (DnBP) 0.38 μg/L, di(2-ethylhexyl)phthalate (DEHP) 0.6 μg/L, and diethylphthalate (DEP) 0.32 μg/L. Antimony was only detected in 60.0 °C Afghanistan MPW on Day 28 and beyond, and its maximum concentration was 3.6 ± 0.3 μg/L. No antimony was found in bottles exposed to lesser temperatures. Environmental health, PET synthesis and bottle manufacturers, and bottle users can integrate results of this work to improve health protective decisions and doctrine. - Highlights: • Temperature and storage time impacted military bottled water quality up to 60 °C. • The chemical quality of water bottled in California and Afghanistan was affected. • Drinking water pH and odor intensity limits were also

  12. Chemical Abundances and Kinematics in Globular Clusters and Local Group Dwarf Galaxies and Their Implications for Formation Theories of the Galactic Halo

    CERN Document Server

    Geisler, Doug; Smith, Verne V; Casetti-Dinescu, Dana I

    2007-01-01

    We review Galactic halo formation theories and supporting evidence, in particular kinematics and detailed chemical abundances of stars in some relevant globular clusters as well as Local Group dwarf galaxies. Outer halo red HB clusters tend to have large eccentricities and inhabit the area populated by dwarf spheroidal stars, favoring an extraGalactic origin. Old globulars show the full range of eccentricities, while younger ones seem to have preferentially high eccentricities, again hinting at their extraGalactic origin. We compare detailed abundances of a variety of elements between the halo and all dwarf galaxies studied to date, including both dwarf spheroidals and irregulars. The salient feature is that halo abundances are essentially unique. In particular, the general alpha vs. [Fe/H] pattern of 12 of the 13 galaxies studied are similar to each other and very different from the Milky Way. Sagittarius appears to be the only possible exception. It appears very unlikely that a significant fraction of the m...

  13. Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy

    CERN Document Server

    Lan, Tran Nguyen; Zgid, Dominika

    2016-01-01

    We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We apply SEET to molecular examples where commonly our chosen subsystem is made out of a set of strongly correlated orbitals while the weakly correlated orbitals constitute an environment. Such a self-energy separation is very general and to make this procedure applicable to multiple systems a detailed and practical procedure for the evaluation of the system and environment self-energy is necessary. We list all the intricacies for one of the possible procedures while focusing our discussion on many practical implementation aspects such as the choice of best orbital basis, impurity solver, and many steps necessary to reach chemical accuracy. Finally, on a set of carefully chosen molecular examples, we demonstrate that SEET which is a controlled, systematically improvable Green's fu...

  14. Application of information statistical theory to the description of the effect of heat conduction on the chemical reaction rate in gases

    Energy Technology Data Exchange (ETDEWEB)

    Fort, J. [Seccio de Fisica, Escola Politecnica Superior, Universitat de Girona, Girona (Spain); Cukrowski, A.S. [Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw (Poland)]|[Faculty of Mathematical and Natural Sciences, Institute of Chemisty, Pedagogical University, Kielce (Poland)

    1998-06-01

    The effect of the heat flux on the rate of chemical reaction in dilute gases is shown to be important for reactions characterized by high activation energies and in the presence of very large temperature gradients. This effect, obtained from the second-order terms in the distribution function (similar to those obtained in the Burnett approximation to the solution of the Boltzmann equation), is derived on the basis of information theory. It is shown that the analytical results describing the effect are simpler if the kinetic definition for the nonequilibrium temperature is introduced than if the thermodynamic definition is introduced. The numerical results are nearly the same for both definitions. (author) 35 refs, 2 figs

  15. Impact Study of PMSG-Based Wind Power Penetration on Power System Transient Stability Using EEAC Theory

    Directory of Open Access Journals (Sweden)

    Zhongyi Liu

    2015-11-01

    Full Text Available Wind turbines with direct-driven permanent magnet synchronous generators (PMSGs are widely used in wind power generation. According to the dynamic characteristics of PMSGs, an impact analysis of PMSG-based wind power penetration on the transient stability of multi-machine power systems is carried out in this paper based on the theory of extended equal area criterion (EEAC. Considering the most severe PMSG integration situation, the changes in the system’s equivalent power-angle relationships after integrating PMSGs are studied in detail. The system’s equivalent mechanical input power and the fault period electrical output power curves are found to be mainly affected. The analysis demonstrates that the integration of PMSGs can cause either detrimental or beneficial effects on the system transient stability. It is determined by several factors, including the selection of the synchronous generators used to balance wind power, the reactive power control mode of PMSGs and the wind power penetration level. Two different simulation systems are also adopted to verify the analysis results.

  16. On the usage of classical nucleation theory in quantification of the impact of bacterial INP on weather and climate

    Science.gov (United States)

    Sahyoun, Maher; Wex, Heike; Gosewinkel, Ulrich; Šantl-Temkiv, Tina; Nielsen, Niels W.; Finster, Kai; Sørensen, Jens H.; Stratmann, Frank; Korsholm, Ulrik S.

    2016-08-01

    Bacterial ice-nucleating particles (INP) are present in the atmosphere and efficient in heterogeneous ice-nucleation at temperatures up to -2 °C in mixed-phase clouds. However, due to their low emission rates, their climatic impact was considered insignificant in previous modeling studies. In view of uncertainties about the actual atmospheric emission rates and concentrations of bacterial INP, it is important to re-investigate the threshold fraction of cloud droplets containing bacterial INP for a pronounced effect on ice-nucleation, by using a suitable parameterization that describes the ice-nucleation process by bacterial INP properly. Therefore, we compared two heterogeneous ice-nucleation rate parameterizations, denoted CH08 and HOO10 herein, both of which are based on classical-nucleation-theory and measurements, and use similar equations, but different parameters, to an empirical parameterization, denoted HAR13 herein, which considers implicitly the number of bacterial INP. All parameterizations were used to calculate the ice-nucleation probability offline. HAR13 and HOO10 were implemented and tested in a one-dimensional version of a weather-forecast-model in two meteorological cases. Ice-nucleation-probabilities based on HAR13 and CH08 were similar, in spite of their different derivation, and were higher than those based on HOO10. This study shows the importance of the method of parameterization and of the input variable, number of bacterial INP, for accurately assessing their role in meteorological and climatic processes.

  17. The impact of biofumigation and chemical fumigation methods on the structure and function of the soil microbial community.

    Science.gov (United States)

    Omirou, Michalis; Rousidou, Constantina; Bekris, Fotios; Papadopoulou, Kalliope K; Menkissoglou-Spiroudi, Urania; Ehaliotis, Constantinos; Karpouzas, Dimitrios G

    2011-01-01

    Biofumigation (BIOF) is carried out mainly by the incorporation of brassica plant parts into the soil, and this fumigation activity has been linked to their high glucosinolate (GSL) content. GSLs are hydrolyzed by the endogenous enzyme myrosinase to release isothiocyanates (ITCs). A microcosm study was conducted to investigate the effects induced on the soil microbial community by the incorporation of broccoli residues into soil either with (BM) or without (B) added myrosinase and of chemical fumigation, either as soil application of 2-phenylethyl ITC (PITC) or metham sodium (MS). Soil microbial activity was evaluated by measuring fluorescein diacetate hydrolysis and soil respiration. Effects on the structure of the total microbial community were assessed by phospholipid fatty acid analysis, while the impact on important fungal (ascomycetes (ASC)) and bacterial (ammonia-oxidizing bacteria (AOB)) guilds was evaluated by denaturating gradient gel electrophoresis (DGGE). Overall, B, and to a lesser extent BM, stimulated microbial activity and biomass. The diminished effect of BM compared to B was particularly evident in fungi and Gram-negative bacteria and was attributed to rapid ITC release following the myrosinase treatment. PITC did not have a significant effect, whereas an inhibitory effect was observed in the MS-treated soil. DGGE analysis showed that the ASC community was temporarily altered by BIOF treatments and more persistently by the MS treatment, while the structure of the AOB community was not affected by the treatments. Cloning of the ASC community showed that MS application had a deleterious effect on potential plant pathogens like Fusarium, Nectria, and Cladosporium compared to BIOF treatments which did not appear to inhibit them. Our findings indicate that BIOF induces changes on the structure and function of the soil microbial community that are mostly related to microbial substrate availability changes derived from the soil amendment with fresh

  18. Are extracted materials truly representative of original samples? Impact of C18 extraction on CDOM optical and chemical properties

    Directory of Open Access Journals (Sweden)

    Andrea A Andrew

    2016-02-01

    Full Text Available Some properties of dissolved organic matter (DOM and chromophoric dissolved organic matter (CDOM can be easily measured directly on whole waters, while others require sample concentration and removal of natural salts. To increase CDOM content and eliminate salts, solid phase extraction is often employed. Biases following extraction and elution are inevitable, thus raising the question of how truly representative the extracted material is of the original. In this context, we investigated the wavelength dependence of extraction efficiency for C18 cartridges with respect to CDOM optical properties using samples obtained from the Middle Atlantic Bight (MAB and the Equatorial Atlantic Ocean (EAO. Further, we compared the optical changes of C18 extracts and the corresponding whole water following chemical reduction with sodium borohydride (NaBH4.C18 cartridges preferentially extracted long-wavelength absorbing/emitting material for samples impacted by riverine input. Extraction efficiency overall decreased with offshore distance away from riverine input. Spectral slopes of C18-OM samples were also almost always lower than those of their corresponding CDOM samples supporting the preferential extraction of higher molecular weight absorbing material. The wavelength dependence of the optical properties (absorption, fluorescence emission and quantum yield of the original water samples and their corresponding extracted material were very similar. C18 extracts and corresponding water samples further exhibited comparable optical changes following NaBH4 reduction, thus suggesting a similarity in nature (structure of the optically active extracted material, independent of geographical locale. Altogether, these data suggested a strong similarity between C18 extracts and corresponding whole waters, thus indicating that extracts are representative of the CDOM content of original waters.

  19. Exploring the Impact of Commuter’s Residential Location Choice on the Design of a Rail Transit Line Based on Prospect Theory

    Directory of Open Access Journals (Sweden)

    Ding Liu

    2014-01-01

    Full Text Available This paper explores the impact of prospect theory based commuter’s residential location choice on the design problem of a rail transit line located in a monocentric city. A closed-form social welfare maximization model is proposed, with special consideration given to prospect theory based commuter’s residential location choice over years. Commuters are assumed to make residential location choice by a trade-off between daily housing rent and generalized travel cost to minimize their prospect values. The solutions properties of the proposed model are explored and compared analytically. It is found that overestimation exists for the optimal solutions of rail line length, headway, and fare based on traditional utility theory, compared with the optimal solutions of the proposed prospect theory based model. A numerical example is given to illustrate the properties of the proposed model.

  20. The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory.

    Science.gov (United States)

    Skachkov, Dmitry; Krykunov, Mykhaylo; Kadantsev, Eugene; Ziegler, Tom

    2010-05-11

    We present here a method that can calculate NMR shielding tensors from first principles for systems with translational invariance. Our approach is based on Kohn-Sham density functional theory and gauge-including atomic orbitals. Our scheme determines the shielding tensor as the second derivative of the total electronic energy with respect to an external magnetic field and a nuclear magnetic moment. The induced current density due to a periodic perturbation from nuclear magnetic moments is obtained through numerical differentiation, whereas the influence of the responding perturbation in terms of the external magnetic field is evaluated analytically. The method is implemented into the periodic program BAND. It employs a Bloch basis set made up of Slater-type or numeric atomic orbitals and represents the Kohn-Sham potential fully without the use of effective core potentials. Results from calculations of NMR shielding constants based on the present approach are presented for isolated molecules as well as systems with one-, two- and three-dimensional periodicity. The reported values are compared to experiment and results from calculations on cluster models.

  1. [HEALTH STATUS OF ELECTROTECHNICAL PERSONNEL EXPOSED TO THE COMBINED IMPACT OF ELECTROMAGNETIC FIELDS OF 50 HZ AND CHEMICALS].

    Science.gov (United States)

    Rusin, M N; Amirov, N Kh; Sibgatullin, A S; Krasnoshchekova, V N

    2015-01-01

    There was performed an analysis of the working conditions and health status of workers of the chemical enterprise. In male electrical staff exposed to electromagnetic fields (EMF) of 50 Hz and chemicals, according to data of periodic medical examinations there was revealed statistically higher incidence of cardiovascular diseases and autonomic disorders. The obtained preliminary results allow to suggest the upsurge of the involvement of the autonomic nervous system in response to the combined effects of EMF of 50 Hz and chemicals.

  2. New density functional theory approaches for enabling prediction of chemical and physical properties of plutonium and other actinides.

    Energy Technology Data Exchange (ETDEWEB)

    Mattsson, Ann Elisabet

    2012-01-01

    Density Functional Theory (DFT) based Equation of State (EOS) construction is a prominent part of Sandia's capabilities to support engineering sciences. This capability is based on amending experimental data with information gained from computational investigations, in parts of the phase space where experimental data is hard, dangerous, or expensive to obtain. A prominent materials area where such computational investigations are hard to perform today because of limited accuracy is actinide and lanthanide materials. The Science of Extreme Environment Lab Directed Research and Development project described in this Report has had the aim to cure this accuracy problem. We have focused on the two major factors which would allow for accurate computational investigations of actinide and lanthanide materials: (1) The fully relativistic treatment needed for materials containing heavy atoms, and (2) the needed improved performance of DFT exchange-correlation functionals. We have implemented a fully relativistic treatment based on the Dirac Equation into the LANL code RSPt and we have shown that such a treatment is imperative when calculating properties of materials containing actinides and/or lanthanides. The present standard treatment that only includes some of the relativistic terms is not accurate enough and can even give misleading results. Compared to calculations previously considered state of the art, the Dirac treatment gives a substantial change in equilibrium volume predictions for materials with large spin-orbit coupling. For actinide and lanthanide materials, a Dirac treatment is thus a fundamental requirement in any computational investigation, including those for DFT-based EOS construction. For a full capability, a DFT functional capable of describing strongly correlated systems such as actinide materials need to be developed. Using the previously successful subsystem functional scheme developed by Mattsson et.al., we have created such a functional. In

  3. Historical reconstruction of wastewater and land use impacts to groundwater used for public drinking water: exposure assessment using chemical data and GIS.

    Science.gov (United States)

    Swartz, Christopher H; Rudel, Ruthann A; Kachajian, Jennifer R; Brody, Julia G

    2003-09-01

    Land use in geographic areas that replenish groundwater and surface water resources is increasingly recognized as an important factor affecting drinking water quality. Efforts to understand the implications for health, particularly outcomes with long latency or critical exposure windows, have been hampered by lack of historical exposure data for unregulated pollutants. This limitation has hindered studies of the possible links between breast cancer risk and drinking water impacted by endocrine disrupting compounds and mammary carcinogens, for example. This paper describes a methodology to assess potential historical exposure to a broad range of chemicals associated with wastewater and land use impacts to 132 groundwater wells and one surface water body supplying drinking water to 18 public distribution systems on Cape Cod, MA. We calculated annual measures of impact to each distribution system and used the measures as exposure estimates for the residential addresses of control women in the Cape Cod Breast Cancer and Environment Study (Cape Cod Study). Impact was assessed using (1) historical chemical measurements of nitrate at the water supply sources (performed as required by the Safe Water Drinking Act) and (2) a geographic information system analysis of land use within the zones of contribution (ZOCs) delineated for each well in a state-mandated wellhead protection program. The period for which these impact estimates were developed (1972-1995) was constrained by the availability of chemical measurements and land use data and consideration of time required for groundwater transport of contaminants to the water supply wells. Trends in these estimates for Cape Cod suggest increasing impact to drinking water quality for land use over the study period. Sensitivity analyses were conducted to assess the effect on the distribution of controls' cumulative exposure estimates from (1) reducing the area of the ZOCs to reflect typical well operating conditions rather than

  4. A Research of Agricultural Chemical Metaldehyde's Impact on Edaphon%农药除蜗灵对土壤微生物的影响

    Institute of Scientific and Technical Information of China (English)

    赵琦; 唐美珍

    2014-01-01

    The agricultural chemical metaldehyde is widely used in recent years ,which has a certain influence on the soil environment's quality . This article has analyzed emphatically its impact on the soil - plant rhizosphere microorganism's amount ,and has designed the different agricultural chemical's concentration and application time to test agricultural chemical metaldehyde's long -term influence on microorganism ,which provides a scientific basis for agricultural chemical metaldehyde's application time , application concentration and impact on soil environment's quality .The tilt-pour process separates microorganism in the soil and ,plate count method counts the amount ,then the article have found ,the impact of agricultural chemical metaldehyde on edaphon are as follow s:the agricultural chemical metaldehyde plays an auxo-action to bacteria and actinomycetes ,but plays an inhibitory action to mycete . As time passes by ,the agricultural chemical Metaldehyde's increase function to actinomycetes decreases first ,then follows mycete and the bacteria's recover is the latest .The test results also explains that the soil itself has certain purification effect to the agricultural chemicals .%指出了农药除蜗灵近年来的大量使用,对土壤环境质量产生了一定的影响,进行了其对土壤-植物根际微生物数量上的影响的试验,并设计了农药浓度和施药时间的不同,从而了解了农药除蜗灵对微生物的长远影响。为农药除蜗灵的施用时间、施用浓度及其对土壤环境质量的影响提供了一定的科学依据。通过采用倾注法分离土壤中微生物,利用平板计数法进行计数,可得知农药除蜗灵对土壤中微生物的影响如下:对细菌和放线菌都产生了明显的促进作用,而对霉菌产生了显著的抑制作用。随着时间的推移,农药除蜗灵对放线菌的增加作用最先减弱,霉菌次之,细菌最晚恢复,这又说明了土壤本身

  5. Impact of environmental chemicals, sociodemographic variables, depression, and clinical indicators of health and nutrition on self-reported health status

    Science.gov (United States)

    Public health researchers ideally integrate social, environmental, and clinical measures to identify predictors of poor health. Chemicals measured in human tissues are often evaluated in relation to intangible or rare health outcomes, or are studied one chemical at a time. Using ...

  6. Impact of vetch cover crop on runoff, soil loss, soil chemical properties and yield of chickpea in North Gondar, Ethiopia

    Science.gov (United States)

    Demelash, Nigus; Klik, Andreas; Holzmann, Hubert; Ziadat, Feras; Strohmeier, Stefan; Bayu, Wondimu; Zucca, Claudio; Abera, Atikilt

    2016-04-01

    Cover crops improve the sustainability and quality of both natural system and agro ecosystem. In Gumara-Maksegnit watershed which is located in Lake Tana basin, farmers usually use fallow during the rainy season for the preceding chickpea production system. The fallowing period can lead to soil erosion and nutrient losses. A field experiment was conducted during growing seasons 2014 and 2015 to evaluate the effect of cover crops on runoff, soil loss, soil chemical properties and yield of chickpea in North Gondar, Ethiopia. The plot experiment contained four treatments arranged in Randomized Complete Block Design with three replications: 1) Control plot (Farmers' practice: fallowing- without cover crop), 2) Chickpea planted with Di-ammonium phosphate (DAP) fertilizer with 46 k ha-1 P2O5 and 23 k ha-1 nitrogen after harvesting vetch cover crop, 3) Chick pea planted with vetch cover crop incorporated with the soil as green manure without fertilizer, 4) Chick pea planted with vetch cover crop and incorporated with the soil as green manure and with 23 k ha-1 P2O5 and 12.5 k ha-1 nitrogen. Each plot with an area of 36 m² was equipped with a runoff monitoring system. Vetch (Vicia sativa L.) was planted as cover crop at the onset of the rain in June and used as green manure. The results of the experiment showed statistically significant (P 0.05) on average plant height, average number of branches and hundred seed weight. Similarly, the results indicated that cover crop has a clear impact on runoff volume and sediment loss. Plots with vetch cover crop reduce the average runoff by 65% and the average soil loss decreased from 15.7 in the bare land plot to 8.6 t ha-1 with plots covered by vetch. In general, this result reveales that the cover crops, especially vetch, can be used to improve chickpea grain yield in addition to reduce soil erosion in the watershed.

  7. Impact of economic fluctuations on suicide mortality in Canada (1926-2008): Testing the Durkheim, Ginsberg, and Henry and Short theories.

    Science.gov (United States)

    Thibodeau, Lise; Lachaud, James

    2016-01-01

    Three theories have been proposed to explain the relationship between suicide and economic fluctuations, including the Durkheim (nonlinear), Ginsberg (procyclical), and Henry and Short (countercyclical) theories. This study tested the effect of economic fluctuations, measured by unemployment rate, on suicide rates in Canada from 1926 to 2008. Autoregressive integrated moving average time-series models were used. The results showed a significant relationship between suicide and economic fluctuation; this association was positive during the contraction period (1926-1950) and negative in the period of economic expansion (1951-1973). Males and females showed differential effects in the period of moderate unemployment (1974-2008). In addition, the suicide rate of mid-adults (45-64) was most impacted by economic fluctuations. Our study tends to support Durkheim's theory and suggests the need for public health responses in times of economic contraction and expansion.

  8. Structures and chemical bonding of B3O3 (-/0) and B3O3H(-/0): A combined photoelectron spectroscopy and first-principles theory study.

    Science.gov (United States)

    Zhao, Li-Juan; Tian, Wen-Juan; Ou, Ting; Xu, Hong-Guang; Feng, Gang; Xu, Xi-Ling; Zhai, Hua-Jin; Li, Si-Dian; Zheng, Wei-Jun

    2016-03-28

    We present a combined photoelectron spectroscopy and first-principles theory study on the structural and electronic properties and chemical bonding of B3O3 (-/0) and B3O3H(-/0) clusters. The concerted experimental and theoretical data show that the global-minimum structures of B3O3 and B3O3H neutrals are very different from those of their anionic counterparts. The B3O3 (-) anion is characterized to possess a V-shaped OB-B-BO chain with overall C2 v symmetry (1A), in which the central B atom interacts with two equivalent boronyl (B≡O) terminals via B-B single bonds as well as with one O atom via a B=O double bond. The B3O3H(-) anion has a Cs (2A) structure, containing an asymmetric OB-B-OBO zig-zag chain and a terminal H atom interacting with the central B atom. In contrast, the C2 v (1a) global minimum of B3O3 neutral contains a rhombic B2O2 ring with one B atom bonded to a BO terminal and that of neutral B3O3H (2a) is also of C2 v symmetry, which is readily constructed from C2 v (1a) by attaching a H atom to the opposite side of the BO group. The H atom in B3O3H(-/0) (2A and 2a) prefers to interact terminally with a B atom, rather than with O. Chemical bonding analyses reveal a three-center four-electron (3c-4e) π hyperbond in the B3O3H(-) (2A) cluster and a four-center four-electron (4c-4e) π bond (that is, the so-called o-bond) in B3O3 (1a) and B3O3H (2a) neutral clusters.

  9. Correlation Feature Selection and Mutual Information Theory Based Quantitative Research on Meteorological Impact Factors of Module Temperature for Solar Photovoltaic Systems

    Directory of Open Access Journals (Sweden)

    Yujing Sun

    2016-12-01

    Full Text Available The module temperature is the most important parameter influencing the output power of solar photovoltaic (PV systems, aside from solar irradiance. In this paper, we focus on the interdisciplinary research that combines the correlation analysis, mutual information (MI and heat transfer theory, which aims to figure out the correlative relations between different meteorological impact factors (MIFs and PV module temperature from both quality and quantitative aspects. The identification and confirmation of primary MIFs of PV module temperature are investigated as the first step of this research from the perspective of physical meaning and mathematical analysis about electrical performance and thermal characteristic of PV modules based on PV effect and heat transfer theory. Furthermore, the quantitative description of the MIFs influence on PV module temperature is mathematically formulated as several indexes using correlation-based feature selection (CFS and MI theory to explore the specific impact degrees under four different typical weather statuses named general weather classes (GWCs. Case studies for the proposed methods were conducted using actual measurement data of a 500 kW grid-connected solar PV plant in China. The results not only verified the knowledge about the main MIFs of PV module temperatures, more importantly, but also provide the specific ratio of quantitative impact degrees of these three MIFs respectively through CFS and MI based measures under four different GWCs.

  10. 英伽登文学作品理论的特色和影响%The Characteristic and the Impact of Ingarden's Literary Theory

    Institute of Scientific and Technical Information of China (English)

    钱晶

    2012-01-01

    罗曼·英伽登是波兰著名的哲学家,美学家。他师从胡塞尔,继承其现象学思想和研究方法,建立了其现象学美学的基本框架,构筑了独特的分跨三者的现象学美学系统,开创了一个新的美学理论的时代,对二十世纪西方文艺理论的研究和美学思想的推动发展作出了深远的影响。本文分析罗曼.英伽登的文学作品理论的特色和对后世文学理论建立之影响。%Roman Ingarden was a well - known Polish philosopher as well as esthetician. As a student of Ed- mund Husserl, Ingarden inherited the Husserl's idea of phenomenology and research methods, established his basic framework of phenomenology aesthetics, and constructed a unique phenomenological aesthetics system related to philosophy, phenomenology and aesthetics. Thus, he inaugurated a new era of aesthetic theory and made a tremen- dous impact on the development of western literary theory and aesthetical thought in twentieth century. This paper analyzes the characteristic of Roman Ingarden's literary theory and of its impact on the establishment of the later lit- erary theory.

  11. Human toxicology of chemical mixtures toxic consequences beyond the impact of one-component product and environmental exposures

    CERN Document Server

    Zeliger, Harold I

    2011-01-01

    In this important reference work, Zeliger catalogs the known effects of chemical mixtures on the human body and also proposes a framework for understanding and predicting their actions in terms of lipophile (fat soluble)/hydrophile (water soluble) interactions. The author's focus is on illnesses that ensue following exposures to mixtures of chemicals that cannot be attributed to any one component of the mixture. In the first part the mechanisms of chemical absorption at a molecular and macromolecular level are explained, as well as the body's methods of defending itself against xenobiotic intrusion. Part II examines the sources of the chemicals discussed, looking at air and water pollution, food additives, pharmaceuticals, etc. Part III, which includes numerous case studies, examines specific effects of particular mixtures on particular body systems and organs and presents a theoretical framework for predicting what the effects of uncharacterized mixtures might be. Part IV covers regulatory requirements and t...

  12. NMR ANALYSIS OF MALE FATHEAD MINNOW URINARY METABOLITES: A POTENTIAL APPROACH FOR STUDYING IMPACTS OF CHEMICAL EXPOSURES

    Science.gov (United States)

    The potential for profiling endogenous metabolites in urine from male fathead minnows (Pimephales promelas) to assess chemical exposures was explored using nuclear magnetic resonance (NMR) spectroscopy. Both one dimensional (1D) and two dimensional (2D) NMR spectroscopy w...

  13. Donor–Acceptor Copolymers of Relevance for Organic Photovoltaics: A Theoretical Investigation of the Impact of Chemical Structure Modifications on the Electronic and Optical Properties

    KAUST Repository

    Pandey, Laxman

    2012-08-28

    We systematically investigate at the density functional theory level how changes to the chemical structure of donor-acceptor copolymers used in a number of organic electronics applications influences the intrinsic geometric, electronic, and optical properties. We consider the combination of two distinct donors, where a central five-membered ring is fused on both sides by either a thiophene or a benzene ring, with 12 different acceptors linked to the donor either directly or through thienyl linkages. The interplay between the electron richness/deficiency of the subunits as well as the evolution of the frontier electronic levels of the isolated donors/acceptors plays a significant role in determining the electronic and optical properties of the copolymers. © 2012 American Chemical Society.

  14. Environmentally-Induced Malignancies: An In Vivo Model to Evaluate the Health Impact of Chemicals in Mixed Waste

    Energy Technology Data Exchange (ETDEWEB)

    Maria Pallavicini

    2001-05-04

    Occupational and environmental exposure to organic ligands, solvents, fuel hydrocarbons, and polychlorinated biphenyls are linked with increased risk of hematologic malignancies. DOE facilities and waste sites in the U.S. are contaminated with mixtures of potentially hazardous chemicals such as metals, organic ligands, solvents, fuel hydrocarbons, polychlorinated biphenyls and radioactive isotopes. A major goal of this project was to establish linkage between chemical/radiation exposure and induction of genomic damage in target populations with the capability to undergo transformation.

  15. Entrepreneurial Orientation of Community College Workforce Divisions and the Impact of Organizational Structure: A Grounded Theory Study

    Science.gov (United States)

    Schiefen, Kathleen M.

    2010-01-01

    This research focused on how organizational structure of community colleges influenced the entrepreneurial orientation of deans, directors, vice presidents, and vice chancellors of workforce units. Using grounded theory methodology, the researcher identified three emergent theories applicable to both integrated and separate workforce units. These…

  16. New insight brought by density functional theory on the chemical state of alaninol on Cu(100): Energetics and interpretation of x-ray photoelectron spectroscopy data

    Science.gov (United States)

    Irrera, S.; Costa, D.

    2008-03-01

    In recent years, an increasing interest has been focused on the adsorption of molecules on surfaces due to the importance of technologies based on the interaction of organic systems with metals and oxides for biosensors, catalysis, and molecularly imprinted polymer technology. A particularly attractive area is the study of chiral surfaces, as these can act as heterogeneous catalysts and sensors in the stereochemical industrial processes. This work reports on an ab initio simulation of chemisorption of the D-alaninol on Cu (100). This system has been investigated systematically by using the Vienna ab initio simulation Package (VASP) which performs density functional theory (DFT) calculations in periodic boundary conditions. Molecular dynamics at 300K is performed to explore all the possible geometries, finally, optimized at 0K to obtain the adsorption modes. C 1s, O 1s, and N 1s, core level shift (CLS) calculations of those adsorption modes have been evaluated and compared with x-ray photoelectron spectroscopy experimental data. Energetic and CLS indicate that both chemical functions, the NH2 and the dehydrogenated hydroxyl, are involved in the bonding to the surface at low coverage. Atomic hydrogen coadsorbs in a fourfold hollow site. An atomistic thermodynamics approach suggests that at room temperature under UHV conditions, coadsorbed hydrogen has recombined as H2 and desorbed from the surface.

  17. In vitro cellular responses to silicon carbide nanoparticles: impact of physico-chemical features on pro-inflammatory and pro-oxidative effects

    Energy Technology Data Exchange (ETDEWEB)

    Pourchez, Jeremie, E-mail: pourchez@emse.fr; Forest, Valerie [LINA EA 4624, Ecole Nationale Superieure des Mines, CIS-EMSE (France); Boumahdi, Najih; Boudard, Delphine [SFR IFRESIS (France); Tomatis, Maura; Fubini, Bice [Universita di Torino, Dipartimento di Chimica and ' G. Scansetti' Interdepartmental Center for Studies on Asbestos and other Toxic Particulates (Italy); Herlin-Boime, Nathalie; Leconte, Yann [Service des Photons, Atomes et Molecules, CEA-CNRS URA2453, IRAMIS, CEA SACLAY, Laboratoire Francis Perrin (France); Guilhot, Bernard; Cottier, Michele; Grosseau, Philippe [SFR IFRESIS (France)

    2012-10-15

    Silicon carbide is an extremely hard, wear resistant, and thermally stable material with particular photoluminescence and interesting biocompatibility properties. For this reason, it is largely employed for industrial applications such as ceramics. More recently, nano-sized SiC particles were expected to enlarge their use in several fields such as composite supports, power electronics, biomaterials, etc. However, their large-scaled development is restricted by the potential toxicity of nanoparticles related to their manipulation and inhalation. This study aimed at synthesizing (by laser pyrolysis or sol-gel methods), characterizing physico-chemical properties of six samples of SiC nanopowders, then determining their in vitro biological impact(s). Using a macrophage cell line, toxicity was assessed in terms of cell membrane damage (LDH release), inflammatory effect (TNF-{alpha} production), and oxidative stress (reactive oxygen species generation). None of the six samples showed cytotoxicity while remarkable pro-oxidative reactions and inflammatory response were recorded, whose intensity appears related to the physico-chemical features of nano-sized SiC particles. In vitro data clearly showed an impact of the extent of nanoparticle surface area and the nature of crystalline phases ({alpha}-SiC vs. {beta}-SiC) on the TNF-{alpha} production, a role of surface iron on free radical release, and of the oxidation state of the surface on cellular H{sub 2}O{sub 2} production.

  18. In vitro cellular responses to silicon carbide nanoparticles: impact of physico-chemical features on pro-inflammatory and pro-oxidative effects

    Science.gov (United States)

    Pourchez, Jérémie; Forest, Valérie; Boumahdi, Najih; Boudard, Delphine; Tomatis, Maura; Fubini, Bice; Herlin-Boime, Nathalie; Leconte, Yann; Guilhot, Bernard; Cottier, Michèle; Grosseau, Philippe

    2012-10-01

    Silicon carbide is an extremely hard, wear resistant, and thermally stable material with particular photoluminescence and interesting biocompatibility properties. For this reason, it is largely employed for industrial applications such as ceramics. More recently, nano-sized SiC particles were expected to enlarge their use in several fields such as composite supports, power electronics, biomaterials, etc. However, their large-scaled development is restricted by the potential toxicity of nanoparticles related to their manipulation and inhalation. This study aimed at synthesizing (by laser pyrolysis or sol-gel methods), characterizing physico-chemical properties of six samples of SiC nanopowders, then determining their in vitro biological impact(s). Using a macrophage cell line, toxicity was assessed in terms of cell membrane damage (LDH release), inflammatory effect (TNF-α production), and oxidative stress (reactive oxygen species generation). None of the six samples showed cytotoxicity while remarkable pro-oxidative reactions and inflammatory response were recorded, whose intensity appears related to the physico-chemical features of nano-sized SiC particles. In vitro data clearly showed an impact of the extent of nanoparticle surface area and the nature of crystalline phases (α-SiC vs. β-SiC) on the TNF-α production, a role of surface iron on free radical release, and of the oxidation state of the surface on cellular H2O2 production.

  19. Impacts

    NARCIS (Netherlands)

    Hellmuth, M.; Kabat, P.

    2003-01-01

    Even without the impacts of climate change, water managers face prodigious challenges in meeting sustainable development goals. Growing populations need affordable food, water and energy. Industrial development demands a growing share of water resources and contaminates those same resources with its

  20. Identifying military impacts on archaeology deposits based on differences in soil organic carbon and chemical elements at soil horizon interfaces

    Science.gov (United States)

    The National Historic Preservation Act requires land-managing agencies to identify and account for their impacts on archaeological resources. Regulatory agencies that oversee compliance with historic preservation legislation frequently assume military training adversely affects archaeological resou...

  1. A Synthetic Method for Atmospheric Diffusion Simulation and Environmental Impact Assessment of Accidental Pollution in the Chemical Industry in a WEBGIS Context

    Directory of Open Access Journals (Sweden)

    Haochen Ni

    2014-09-01

    Full Text Available The chemical industry poses a potential security risk to factory personnel and neighboring residents. In order to mitigate prospective damage, a synthetic method must be developed for an emergency response. With the development of environmental numeric simulation models, model integration methods, and modern information technology, many Decision Support Systems (DSSs have been established. However, existing systems still have limitations, in terms of synthetic simulation and network interoperation. In order to resolve these limitations, the matured simulation model for chemical accidents was integrated into the WEB Geographic Information System (WEBGIS platform. The complete workflow of the emergency response, including raw data (meteorology information, and accident information management, numeric simulation of different kinds of accidents, environmental impact assessments, and representation of the simulation results were achieved. This allowed comprehensive and real-time simulation of acute accidents in the chemical industry. The main contribution of this paper is that an organizational mechanism of the model set, based on the accident type and pollutant substance; a scheduling mechanism for the parallel processing of multi-accident-type, multi-accident-substance, and multi-simulation-model; and finally a presentation method for scalar and vector data on the web browser on the integration of a WEB Geographic Information System (WEBGIS platform. The outcomes demonstrated that this method could provide effective support for deciding emergency responses of acute chemical accidents.

  2. A synthetic method for atmospheric diffusion simulation and environmental impact assessment of accidental pollution in the chemical industry in a WEBGIS context.

    Science.gov (United States)

    Ni, Haochen; Rui, Yikang; Wang, Jiechen; Cheng, Liang

    2014-09-05

    The chemical industry poses a potential security risk to factory personnel and neighboring residents. In order to mitigate prospective damage, a synthetic method must be developed for an emergency response. With the development of environmental numeric simulation models, model integration methods, and modern information technology, many Decision Support Systems (DSSs) have been established. However, existing systems still have limitations, in terms of synthetic simulation and network interoperation. In order to resolve these limitations, the matured simulation model for chemical accidents was integrated into the WEB Geographic Information System (WEBGIS) platform. The complete workflow of the emergency response, including raw data (meteorology information, and accident information) management, numeric simulation of different kinds of accidents, environmental impact assessments, and representation of the simulation results were achieved. This allowed comprehensive and real-time simulation of acute accidents in the chemical industry. The main contribution of this paper is that an organizational mechanism of the model set, based on the accident type and pollutant substance; a scheduling mechanism for the parallel processing of multi-accident-type, multi-accident-substance, and multi-simulation-model; and finally a presentation method for scalar and vector data on the web browser on the integration of a WEB Geographic Information System (WEBGIS) platform. The outcomes demonstrated that this method could provide effective support for deciding emergency responses of acute chemical accidents.

  3. Application of fisheries management techniques to assessing impacts: task I report. [Assessment of chemical, radiological, and thermal impacts of nuclear power plants on fish populations

    Energy Technology Data Exchange (ETDEWEB)

    McKenzie, D.H.; Baker, K.S.; Fickeisen, D.H.; Metzger, R.M.; Skalski, J.R.

    1979-03-01

    Task I efforts examined the available fisheries management techniques and assessed their potential application in a confirmatory monitoring program. The objective of such monitoring programs is to confirm that the prediction of an insignificant impact (usually made in the FES) was correct. Fisheries resource managers have developed several tools for assessing the fish population response to stress (exploitation) and they were thought potentially useful for detecting nuclear power plant impacts. Techniques in three categories were examined; catch removal, population dynamics, and nondestructive censuses, and the report contains their description, examples of application, advantages, and disadvantages. The techniques applied at nuclear power plant sites were examined in detail to provide information on implementation and variability of specific approaches. The most suitable techniques to incorporate into a monitoring program confirming no impact appear to be those based on Catch Per Unity Effort (CPUE) and hydroacoustic data. In some specific cases, age and growth studies and indirect census techniques may be beneficial. Recommendations for task II efforts to incorporate these techniques into monitoring program designs are presented. These include development of guidelines for; (1) designing and implementing a data collection program; (2) interpreting these data and assessing the occurrence of impact, and (3) establishment of the monitoring program's ability to detect changes in the affected populations.

  4. IMPACTS !

    CERN Multimedia

    2008-01-01

    (Photo courtesy of Don Davis / NASA)The University of Geneva (UNIGE) and the Ecole Polytechnique Fédérale of Lausanne (EPFL) are organising the 4th series of public lectures on astronomy, on the theme of "Impacts". The schedule is as follows: Il y a 100 ans : une explosion dans la Tunguska – Dr. Frédéric COURBIN, EPFL Les impacts sur Terre – Prof. Didier Queloz, UNIGE La fin des dinosaures – Dr. Stéphane Paltani, UNIGE Wednesday 7 May 2008, from 7.00 p.m. to 9.00 p.m. Auditoire CO1, EPFL, Ecublens Thursday 08 May 2008, from 7.00 p.m. to 9.00 p.m. Auditoire Rouiller, Uni-Dufour, Genève All 3 lectures will be givent each evening! Admission free Information: 022 379 22 00

  5. Scrutinizing impacts of conspiracy theories on readers' political views: a rational choice perspective on anti-semitic rhetoric in Turkey.

    Science.gov (United States)

    Nefes, Turkay Salim

    2015-09-01

    Although conspiracy theories have been politically significant throughout history, only a few empirical studies have been about their influence on readers' views. Combining a rational choice approach with a content analysis of an anti-Semitic best-selling conspiracy theory book series in Turkey - the Efendi series - and semi-structured interviews with its readers, this paper reveals the effects of the conspiracy theories on readers' political perspectives. The findings suggest that whereas the rightists are reactive to the Jewish origins of the Dönmes, the leftists oppose the Dönmes as dominant bourgeois figures. This paper concludes that left- and right-wing adherents use the conspiratorial accounts in line with their political views and ontological insecurities. It expands the existing academic literature, which conceptualizes conspiracy theories either as paranoid delusions or as neutral, rational narratives, by showing that they can be both.

  6. Na incorporation into Cu(In,Ga)Se2 thin-film solar cell absorbers deposited on polyimide: Impact on the chemical and electronic surface structure

    OpenAIRE

    Song, X.; Caballero, R.; Félix, R.; Gerlach, D.; Kaufmann, C.A.; H. W. Schock; Wilks, R. G.; Bär, M.

    2012-01-01

    The following article appeared in Journal of Applied Physics 111.3 (2012): 034903 and may be found at http://scitation.aip.org/content/aip/journal/jap/111/3/10.1063/1.3679604 Na has deliberately been incorporated into Cu(In,Ga)Se2 (CIGSe) chalcopyrite thin-film solar cell absorbers deposited on Mo-coated polyimide flexible substrates by adding differently thick layers of NaF in-between CIGSe absorber and Mo back contact. The impact of Na on the chemical and electronic surface structure of ...

  7. Impact of thickness of GaN buffer layer on properties of AlN/GaN distributed Bragg reflectors grown by metalorganic chemical vapor deposition

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    We studied the impact of the thickness of GaN buffer layer on the properties of distributed Bragg reflector (DBR) grown by metalorganic chemical vapor deposition (MOCVD). The samples were characterized by using metallographic microscope, transmission electron microscope (TEM), atomic force microscopy (AFM), X-ray diffractometer (XRD) and spectrophotometer. The results show that the thickness of the GaN buffer layer can significantly affect the properties of the DBR structure and there is an optimal thickness of the GaN buffer layer. This work would be helpful for the growth of high quality DBR structures.

  8. MFGA-IDT2 workshop: Astrophysical and geophysical fluid mechanics: the impact of data on turbulence theories

    Directory of Open Access Journals (Sweden)

    D. Schertzer

    1996-01-01

    ... up to the very large scale of the Universe. The presentations and the round table at the end of the workshop pointed out the following: - the necessity of this type of confrontation which makes intervene numerical simulations, laboratory experiments, phenomenology as well as a very large diversity of geophysical and astrophysical data, - presumably a relative need for new geophysical data, whereas there have been recent astrophysical experiments which yield interesting data and exciting questions; - the need to develop a closer intercomparison between various intermittency models (in particular Log-Poisson /Log Levy models. Two main questions were underlined, in particular during the round table: - the behaviour of the extremes of intermittency, in particular the question of divergence or convergence of the highest statistical moments (equivalently, do the probability distributions have algebraic or more rapid falloffs?; - the extension of scaling ranges; in other words do we need to divide geophysics and astrophysics in many small (nearly isotropic subranges or is it sufficient to use anisotropic scaling notions over wider ranges? 4 The contributions in this special issue Recalling that some of the most useful insights into the nature of turbulence in fluids have come from observations of geophysical flows, Van Atta gives a review of the impacts of geophysical turbulence data into theories. His paper starts from Taylor's inference of the nearly isotropy of atmospheric turbulence and the corresponding elegant theoretical developments by von Karman of the theory of isotropic turbulence, up to underline the fact that the observed extremely large intermittency in geophysical turbulence also raised new fundamental questions for turbulence theory. The paper discusses the potential contribution to theoretical development from the available or currently being made geophysical turbulence measurements, as well as from some recent laboratory measurements and direct numerical

  9. Evaluating the Impact of Uncertainties in Clearance and Exposure When Prioritizing Chemicals Screened in High-Throughput Assays

    Science.gov (United States)

    The toxicity-testing paradigm has evolved to include high-throughput (HT) methods for addressing the increasing need to screen hundreds to thousands of chemicals rapidly. Approaches that involve in vitro screening assays, in silico predictions of exposure concentrations, and phar...

  10. Bio-based targeted chemical engineering education : Role and impact of bio-based energy and resourcedevelopment projects

    NARCIS (Netherlands)

    Márquez Luzardoa, N.M.; Venselaar, Jan

    2012-01-01

    Avans University of Applied Sciences is redrafting its courses and curricula in view of sustainability. For chemical engineering in particular that implies a focus on 'green' and bio-based processes, products and energy. Avans is situated in the Southwest region of the Netherlands and specifically i

  11. Demystifying a Black Box: A Grounded Theory of How Travel Experiences Impact the Jewish Identity Development of Jewish Emerging Adults

    Science.gov (United States)

    Aaron, Scott

    2015-01-01

    The positive impact on the Jewish Identity Development of Jewish Emerging Adults of both the 10 day trips to Israel popularly known as Birthright trips and the service learning trips commonly known as Alternative Spring Breaks has been well-documented. However, the mechanics of how this positive impact occurs has not been well-understood. This…

  12. Impact of Microwave Treatment on Chemical Constituents in Fresh Rhizoma Gastrodiae (Tianma by UPLC-MS Analysis

    Directory of Open Access Journals (Sweden)

    Qimeng Fan

    2014-01-01

    Full Text Available Fresh Rhizoma Gastrodiae (Tianma was processed in a microwave oven at 2450 MHz in order to study the effect on the main chemical component changes taking place during microwave treatment. It was found that microwave affected the chemical composition of Tianma. Seven compounds, including gastrodin, gastrodigenin (p-hydroxybenzylalcohol, p-hydroxybenzaldehyde, vanillyl alcohol, vanillin, adenine, and 5-hydroxymethylfurfural, were identified in this study. As major active compounds, the contents of gastrodin and gastrodigenin in MWT Tianma were both twice as much as those in raw Tianma. Besides, the MS data show that there are still some unidentified compositions in Tianma, and there are also many converted compounds in MWT Tianma, which is worthy of further work. The results have indicated that microwave treated fresh Tianma might be helpful in designing the processing of traditional Chinese medicine and the application of microwave technology in traditional Chinese medicine needs to be researched further in the future.

  13. Impact of chemical treatments on the mechanical and water absorption properties of coconut fibre (Cocos nucifera reinforced polypropylene composites

    Directory of Open Access Journals (Sweden)

    Isiaka O. OLADELE

    2016-07-01

    Full Text Available In this work, chemically treated coconut fibres were used to reinforce Homopolymer Polypropylene in order to ascertain the effect of the treatments on the mechanical and water absorption properties of the composites produced. Coconut fibre was first extracted from its husk by soaking it in water and was dried before it was cut into 10 mm lengths. It was then chemically treated in alkali solution of sodium hydroxide (NaOH and potassium hydroxide (KOH in a shaker water bath. The treated coconut fibres were used as reinforcements in polypropylene matrix to produce composites of varied fibre weight contents; 2, 4, 6, 8 and 10 wt.%. Tensile and flexural properties were investigated using universal testing machine while water absorption test was carried out on the samples for 7 days. It was observed from the results that, NaOH treated samples gave the best tensile properties while KOH treated samples gave the best flexural and water repellent properties.

  14. Impact of chabazite SSZ-13 textural properties and chemical composition on CO 2 adsorption applications

    Energy Technology Data Exchange (ETDEWEB)

    Prodinger, Sebastian; Vemuri, Rama S.; Varga, Tamas; Peter McGrail, B.; Motkuri, Radha Kishan; Derewinski, Miroslaw A.

    2016-01-01

    Chabazite SSZ-13 samples with varying silica content (Si/Al from 6 to 35) were synthesized in both stirring and static conditions to obtain material with changing particle size and morphology and thoroughly analysed with various characterization techniques. The role of particle size and chemical compositions of SSZ-13 chabazite on CO2 and N2 adsorption measurements was investigated. The Si/Al ratio played a major role for CO2 adsorption with Al-rich SSZ-13 showing a higher CO2 uptake than Al-poor material. This was attributed to the high density of active charged species in the chabazite cage. Particle size also played an important role in the sorption capacities with smaller particles, obtained in stirring conditions, showing enhanced CO2 uptakes compared to larger particles of same chemical composition. This was associated with an increased density of surface active sites and shorter diffusion pathways.

  15. The Changing Landscape of Chemical Toxicity Values and Possible Impacts to DoD Legacy Site Cleanup

    Science.gov (United States)

    2011-12-05

    SUPPLEMENTARY NOTES Presented at the Emerging Contaminants Program , 2011 Society for Risk Analysis Annual meeting, Charleston, SC, December 4-7...by ANSI Std Z39-18 Emerging Contaminants (ECs)  Are chemicals or materials of interest that are characterized by: ►a perceived or real...but the standard is evolving or being re-evaluated. Source: “Initiation of Emerging Contaminants Characterization and Response Actions for

  16. Business strategy: Obstacles to the consolidation of Digital TV in Brazil and its impact on electronics supply chain from the stakeholder theory view

    Directory of Open Access Journals (Sweden)

    Roberto Bazanini

    2014-04-01

    Full Text Available With the introduction of digital TV in Brazil on December 2, 2007, the managers of the electronics industry, of course, waiting for impacts in the supply chain due to the promise of strong eating of the market. According with exploratory research, qualitative and in-depth interview with the executives of the electronics industry, the research objectivist diagnose the obstacles to consolidation of digital TV in Brazil and its possible strategic changes with the emergence of a new scenario resulting from the expectations that were in the Brazilian market and its implications in terms of a new configuration of complex electronics in the stakeholder theory view. The survey results indicate that, in the perception of respondents, while sales of digital TV have grown sharply in the past two years, from the perspective of industry executives from electronics, the process is not yet consolidated, provided the expectations did not materialize and hence the impact on the supply chain regarding the impact that digital TV would cause this industry sat a level below that expected by technical factors and associated mainly to the lack of integration with stakeholders definitive represented by broadcasters and the federal government. The contribution of the research is to discuss the applicability of the theory stakeholder’s theory in the telecommunications sector in it’s economic, technical and political. The limitations of the work lies in the small number of subjects studied and emphasis on only one of the agents involved and analyzes the process of consolidation of Digital TV in Brazil from the perspective of the consumer electronics industry executives, so it is suggested for future research studies with other agents developers.

  17. Índices de reatividade química a partir da teoria do funcional de densidade: formalismo e perspectivas Chemical reactivity indexes from density functional theory: formalism and perspectives

    Directory of Open Access Journals (Sweden)

    Hélio Anderson Duarte

    2001-08-01

    Full Text Available The fundaments of the modern Density Functional Theory (DFT, its basic theorems, principles and methodology are presented. This review also discuss important and widely used concepts in chemistry but that had not been precisely defined until the development of the DFT. These concepts were proposed and used from an empirical base, but now their precise definition are well established in the DFT formalism. Concepts such as chemical potential (electronegativity, hardness, softness and Fukui function are presented and their consequences to the understanding of chemical reactivity are discussed.

  18. How Does Anxiety Impact on SLA:with Particular Reference to Krashen's Theory of the Affective Filter

    Institute of Scientific and Technical Information of China (English)

    徐骏

    2013-01-01

      The overall proposition of this paper is taking a deeper look into the impact, especially the negative one, that anxiety or to be specific language anxiety has placed in the process of students' language learning.

  19. Impact of the neutron and nuclear matter equations of state on neutron skin and neutron drip lines in chiral effective field theory

    CERN Document Server

    Sammarruca, Francesca

    2016-01-01

    We present predictions of the binding energy per nucleon and the neutron skin thickness in highly neutron-rich isotopes of Oxygen, Magnesium, and Aluminum. The calculations are carried out at and below the neutron drip line. The nuclear properties are obtained via an energy functional whose input is the equation of state of isospin-asymmetric in?finite matter. The latter is based on a microscopic derivation applying chiral few-nucleon forces. We highlight the impact of the equation of state at diff?erent orders of chiral effective fi?eld theory and discuss the role of three-neutron forces.

  20. Impact of d -band filling on the dislocation properties of bcc transition metals: The case of tantalum-tungsten alloys investigated by density-functional theory

    Science.gov (United States)

    Li, Hong; Draxl, Claudia; Wurster, Stefan; Pippan, Reinhard; Romaner, Lorenz

    2017-03-01

    We address the impact of tantalum alloying on dislocation properties of tungsten. To that aim, we calculate elastic constants, atomic-row displacement energy, dislocation core energy, and Peierls stress for different degrees of alloying within the framework of density-functional theory. We show that the elastic shear constants decrease monotonously with Ta content. Conversely, atomic-row displacement energy and, consequently, core energy and Peierls stress show a nonmonotonous behavior. These quantities peak at 25 at% Ta, indicating a tendency for embrittlement of W at such alloying concentrations. Our findings are in agreement with the experimental literature.

  1. New methods for impact assessment of biotic-resource depletion in life cycle assessment of fisheries : theory and application

    OpenAIRE

    2014-01-01

    It is difficult to address all of the direct environmental impacts of fisheries using conventional methods of Life Cycle Assessment (LCA). A methodological framework was developed that calculates regionalised characterisation factors for biomass uptake by fishing activities to assess impacts of biotic-resource depletion at both species and ecosystem levels. These two levels were studied to include effects of catch on the collapse of a particular stock of a given species and on total biomass a...

  2. The impact of variations of influent loading on the efficacy of an advanced tertiary sewage treatment plant to remove endocrine disrupting chemicals.

    Science.gov (United States)

    Hamilton, Lisa A; Tremblay, Louis A; Northcott, Grant L; Boake, Michael; Lim, Richard P

    2016-08-01

    The impact of changes in influent load on the removal of endocrine disrupting chemicals (EDCs) by sewage treatment has not been fully characterised. This study assessed the efficacy of an advanced tertiary sewage treatment plant (STP) to remove EDCs during normal and peak flow events of sewage influent using trace chemical analysis of selected EDCs and four estrogenic in vitro bioassays. During the summer holiday season, influent volume increased by 68%, nutrient concentrations by at least 26% and hydraulic retention time was reduced by 40% compared with base flow conditions. Despite these pressures on the treatment system the concentrations and mass loading of estrone, 17β-estradiol, estriol, Bisphenol A, 4-t-octylphenol and technical nonylphenol were not significantly higher (p>0.05) during the peak flow conditions compared with base flow conditions. Chemical analysis and in vitro bioassays showed that the efficacy of the STP in removing EDCs was not affected by the different loadings between baseline and peak flow regimes. This study demonstrates that large flow variations within the design capacity of advanced multi-stage STPs should not reduce the removal efficacy of EDCs.

  3. The test-particle induced inhomogeneous direct correlation functions and extensions of Widom's theorem: impacts on the incremental chemical potentials and high-order correlation functions.

    Science.gov (United States)

    Lee, Lloyd L

    2013-10-21

    We develop the potential distributions of several test particles to obtain a hierarchy of the nonuniform singlet direct correlation functions (s-DCFs). These correlation functions are interpreted as the segmental chemical potentials or works of insertion of successive test particles in a classical fluid. The development has several interesting consequences: (i) it extends the Widom particle insertion formula to higher-order theorems, the first member gives the chemical potential as in the original theorem, the second member gives the incremental energy for dimer formation, with higher members giving the energies for forming trimers, tetramers, etc. (ii) The second and third order s-DCFs can be related to the cavity distribution functions y((2)) and y((3)) in the liquid-state theory. Thus we can express the triplet cavity function y((3)) in terms of these s-DCFs in an exact form. This enables us to calculate, as an illustration of the above theoretical developments, the numerical values of the s-DCFs via Monte Carlo (MC) simulation data on hard spheres. We use these data to critically analyze the commonly used approximations, the Kirkwood superposition (KSA) and the linear approximation (LA) for triplet correlation functions. An improved rule over KSA and LA is proposed for triplet hard spheres in the rolling-contact configurations. (iii) The s-DCFs are naturally suited for analyzing the chain-incremental Ansatz or hypothesis in the calculation of the chemical potentials of polymeric chain molecules. The first few segments of a polymer chain have been shown from extensive Monte Carlo simulations to not obey this Ansatz. By examining the insertion energies of successive segments through the s-DCFs, we are able to quantitatively decipher the decay of the segmental chemical potentials for at least the first three segments. Comparison with MC data on 4-mer and 8-mer hard-sphere fluids shows commensurate behavior with the s-DCFs. In addition, an analytical density

  4. The impact of flow injection on modem chemical analysis: has it fulfilled our expectations? And where are we going?

    DEFF Research Database (Denmark)

    Hansen, Elo Harald

    2004-01-01

    Presenting a condensation of the opening lecture of the 12th ICFIA conference, this communication presents a view of the impact that flow injection analysis (FIA) has had on modern analytical chemistry, evaluated both within the academic community and outside it, i.e., in “industry”. The ensuing ...... developments of FIA, encompassing sequential injection analysis (SIA) and bead injection lab-on-valve (BI-LOV), are described and their individual features discussed. Finally some recent results of the activities from the author’s own research group are briefly mentioned.......Presenting a condensation of the opening lecture of the 12th ICFIA conference, this communication presents a view of the impact that flow injection analysis (FIA) has had on modern analytical chemistry, evaluated both within the academic community and outside it, i.e., in “industry”. The ensuing...

  5. Target Rotations and Assessing the Impact of Model Violations on the Parameters of Unidimensional Item Response Theory Models

    Science.gov (United States)

    Reise, Steven; Moore, Tyler; Maydeu-Olivares, Alberto

    2011-01-01

    Reise, Cook, and Moore proposed a "comparison modeling" approach to assess the distortion in item parameter estimates when a unidimensional item response theory (IRT) model is imposed on multidimensional data. Central to their approach is the comparison of item slope parameter estimates from a unidimensional IRT model (a restricted model), with…

  6. 'A Theory of the Allocation of Time' Turns Fifty: Its Impact on the Field of Health Economics.

    Science.gov (United States)

    Grossman, Michael

    2016-01-01

    The year 2015 is the 50th anniversary of the publication of 'A Theory of the Allocation of Time,' by Gary S. Becker in the 1965 volume of The Economic Journal. To mark that occasion, this editorial focuses on the importance of that paper in the history and evolution of the field of health economics.

  7. A Sociocultural-Theory-Based Study of the Impact of Mediation during Post- Observation Conferences on Language Teacher Learning

    Science.gov (United States)

    Harvey, Jane

    2011-01-01

    The post-observation conference offers a potentially fecund context for promoting language teacher learning, but very little research has been conducted into how this actually happens. Taking Vygotskian sociocultural theory as its theoretical framework, this study examined the mediational discourse of a series of post-observation conferences…

  8. Understanding Resilience Dimensions and Adaptive Strategies to the Impact of Recurrent Droughts in Borana Zone, Oromia Region, Ethiopia: A Grounded Theory Approach

    Directory of Open Access Journals (Sweden)

    Zewdie Birhanu

    2017-01-01

    Full Text Available Recurrent shocks and stresses are increasingly deteriorating pastoralist communities’ resilience capacities in many aspects. A context specific resilience framework is essential to strengthen pastoralist community’s resilience capacity towards the impact of recurrent drought. Hence, the present study was aimed to develop a context specific and data driven resilience building framework towards impacts of recurrent droughts in the case of Borana pastoralists in Ethiopia. Qualitative grounded theory approach was employed to guide the study process. The data were collected through focus group discussions and in-depth interviews in two drought affected districts of Borana Zone during October 2013. The analysis was assisted by ATLAS. ti 7.1.4. The analysis provided a context specific resilience building conceptual tool, which consists of, closely interconnected, eight dimensions operating at multiple capacities and levels: environment (underlying vulnerability factor; livestock, infrastructures/social services, and wealth (immediate causes and effects; community network/social capital, as well as governance, peace and security (support and enabling factors oriented, psychosocial, and human capital (as eventual outcomes and impacts. The resilience capacities of these pastoralist communities have been eroded, leaving them without sufficient and effective adaptive strategies. The emergent resilience framework can serve as a useful guidance to design context-specific interventions that makes the people and the system resilient to the impacts of recurrent droughts.

  9. Understanding Resilience Dimensions and Adaptive Strategies to the Impact of Recurrent Droughts in Borana Zone, Oromia Region, Ethiopia: A Grounded Theory Approach.

    Science.gov (United States)

    Birhanu, Zewdie; Ambelu, Argaw; Berhanu, Negalign; Tesfaye, Abraraw; Woldemichael, Kifle

    2017-01-26

    Recurrent shocks and stresses are increasingly deteriorating pastoralist communities' resilience capacities in many aspects. A context specific resilience framework is essential to strengthen pastoralist community's resilience capacity towards the impact of recurrent drought. Hence, the present study was aimed to develop a context specific and data driven resilience building framework towards impacts of recurrent droughts in the case of Borana pastoralists in Ethiopia. Qualitative grounded theory approach was employed to guide the study process. The data were collected through focus group discussions and in-depth interviews in two drought affected districts of Borana Zone during October 2013. The analysis was assisted by ATLAS. ti 7.1.4. The analysis provided a context specific resilience building conceptual tool, which consists of, closely interconnected, eight dimensions operating at multiple capacities and levels: environment (underlying vulnerability factor); livestock, infrastructures/social services, and wealth (immediate causes and effects); community network/social capital, as well as governance, peace and security (support and enabling factors oriented), psychosocial, and human capital (as eventual outcomes and impacts). The resilience capacities of these pastoralist communities have been eroded, leaving them without sufficient and effective adaptive strategies. The emergent resilience framework can serve as a useful guidance to design context-specific interventions that makes the people and the system resilient to the impacts of recurrent droughts.

  10. Understanding Resilience Dimensions and Adaptive Strategies to the Impact of Recurrent Droughts in Borana Zone, Oromia Region, Ethiopia: A Grounded Theory Approach

    Science.gov (United States)

    Birhanu, Zewdie; Ambelu, Argaw; Berhanu, Negalign; Tesfaye, Abraraw; Woldemichael, Kifle

    2017-01-01

    Recurrent shocks and stresses are increasingly deteriorating pastoralist communities’ resilience capacities in many aspects. A context specific resilience framework is essential to strengthen pastoralist community’s resilience capacity towards the impact of recurrent drought. Hence, the present study was aimed to develop a context specific and data driven resilience building framework towards impacts of recurrent droughts in the case of Borana pastoralists in Ethiopia. Qualitative grounded theory approach was employed to guide the study process. The data were collected through focus group discussions and in-depth interviews in two drought affected districts of Borana Zone during October 2013. The analysis was assisted by ATLAS. ti 7.1.4. The analysis provided a context specific resilience building conceptual tool, which consists of, closely interconnected, eight dimensions operating at multiple capacities and levels: environment (underlying vulnerability factor); livestock, infrastructures/social services, and wealth (immediate causes and effects); community network/social capital, as well as governance, peace and security (support and enabling factors oriented), psychosocial, and human capital (as eventual outcomes and impacts). The resilience capacities of these pastoralist communities have been eroded, leaving them without sufficient and effective adaptive strategies. The emergent resilience framework can serve as a useful guidance to design context-specific interventions that makes the people and the system resilient to the impacts of recurrent droughts. PMID:28134771

  11. Impact analysis of the implemented quality management system on business performances in pharmaceutical-chemical industry in Serbia

    Directory of Open Access Journals (Sweden)

    Marinković Valentina D.

    2013-01-01

    Full Text Available International quality management standard (QMS ISO 9001 became widely accepted as a framework for product and/or services quality improvement. There are recent research conducted in order to define relationships and effects between the applied QMS and financial and/or non-financial business parameters. The effects of the applied pharmaceutical quality system (PQS on the business performances in Serbian pharmaceutical-chemical industry are analyzed in this paper using multivariate linear regression analysis. The empirical data were collected using a survey that was performed among experts from Serbian pharmaceutical-chemical industrial sector during 2010. An extensive questionnaire was used in the survey, grouping the questions in eight groups: Implementation of pharmaceutical quality system (AQ, Quality/strategy planning (QP, Human resource management (HR, Supply management (SM, Customer focus (CF, Process management (PM, Continuous improvement (CI, and Business results (BR. The primary goal of the research was to analyze the effects of the elements of first seven groups (AQ, QP, HR, SM, CF, PM, and CI that present various aspects of the implementation of PQS, on the elements of business results (BR. Based on empirical data, regression relations were formed to present the effects of all considered elements of PQS implementation on the business performance parameters (BR. The positive effects of PQS implementation on the business performances such as the assessment of performance indicators, continual products and/or services quality improvement, and efficient problem solving, are confirmed in the presented research for the Serbian pharmaceutical-chemical industrial sector. The results of the presented research will create a room for the improvement of the existing models in application, and for attracting interested parties that aim to commence this business standardization process. Hence, implementation of PQS is not only the regulatory

  12. Impact of annealing on the chemical structure and morphology of the thin-film CdTe/ZnO interface

    Energy Technology Data Exchange (ETDEWEB)

    Horsley, K., E-mail: horsley5@unlv.nevada.edu; Hanks, D. A.; Weir, M. G. [Department of Chemistry, University of Nevada, Las Vegas (UNLV), Las Vegas, Nevada 89154 (United States); Beal, R. J. [Materials Science and Engineering Department, University of Arizona, Tucson, Arizona 85721 (United States); Wilks, R. G. [Solar Energy Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH (HZB), 14109 Berlin (Germany); Blum, M. [Department of Chemistry, University of Nevada, Las Vegas (UNLV), Las Vegas, Nevada 89154 (United States); Advanced Light Source (ALS), Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Häming, M. [Department of Chemistry, University of Nevada, Las Vegas (UNLV), Las Vegas, Nevada 89154 (United States); Institute for Photon Science and Synchrotron Radiation, Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen (Germany); Hofmann, T. [Department of Chemistry, University of Nevada, Las Vegas (UNLV), Las Vegas, Nevada 89154 (United States); Bundeswehr Research Institute for Materials, Fuels and Lubricants (WIWeB), Institutsweg 1, 85435 Erding (Germany); Weinhardt, L. [Department of Chemistry, University of Nevada, Las Vegas (UNLV), Las Vegas, Nevada 89154 (United States); Institute for Photon Science and Synchrotron Radiation, Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen (Germany); ANKA Synchrotron Radiation Facility, Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen (Germany); and others

    2014-07-14

    To enable an understanding and optimization of the optoelectronic behavior of CdTe-ZnO nanocomposites, the morphological and chemical properties of annealed CdTe/ZnO interface structures were studied. For that purpose, CdTe layers of varying thickness (4–24 nm) were sputter-deposited on 100 nm-thick ZnO films on surface-oxidized Si(100) substrates. The morphological and chemical effects of annealing at 525 °C were investigated using X-ray Photoelectron Spectroscopy (XPS), X-ray-excited Auger electron spectroscopy, energy dispersive X-ray spectroscopy, scanning electron microscopy, and atomic force microscopy. We find a decrease of the Cd and Te surface concentration after annealing, parallel to an increase in Zn and O signals. While the as-deposited film surfaces show small grains (100 nm diameter) of CdTe on the ZnO surface, annealing induces a significant growth of these grains and separation into islands (with diameters as large as 1 μm). The compositional change at the surface is more pronounced for Cd than for Te, as evidenced using component peak fitting of the Cd and Te 3d XPS peaks. The modified Auger parameters of Cd and Te are also calculated to further elucidate the local chemical environment before and after annealing. Together, these results suggest the formation of tellurium and cadmium oxide species at the CdTe/ZnO interface upon annealing, which can create a barrier for charge carrier transport, and might allow for a deliberate modification of interface properties with suitably chosen thermal treatment parameters.

  13. A method to study the impact of chemically-induced ovarian failure on exercise capacity and cardiac adaptation in mice.

    Science.gov (United States)

    Chen, Hao; Perez, Jessica N; Constantopoulos, Eleni; McKee, Laurel; Regan, Jessica; Hoyer, Patricia B; Brooks, Heddwen L; Konhilas, John

    2014-04-07

    The risk of cardiovascular disease (CVD) increases in post-menopausal women, yet, the role of exercise, as a preventative measure for CVD risk in post-menopausal women has not been adequately studied. Accordingly, we investigated the impact of voluntary cage-wheel exercise and forced treadmill exercise on cardiac adaptation in menopausal mice. The most commonly used inducible model for mimicking menopause in women is the ovariectomized (OVX) rodent. However, the OVX model has a few dissimilarities from menopause in humans. In this study, we administered 4-vinylcyclohexene diepoxide (VCD) to female mice, which accelerates ovarian failure as an alternative menopause model to study the impact of exercise in menopausal mice. VCD selectively accelerates the loss of primary and primordial follicles resulting in an endocrine state that closely mimics the natural progression from pre- to peri- to post-menopause in humans. To determine the impact of exercise on exercise capacity and cardiac adaptation in VCD-treated female mice, two methods were used. First, we exposed a group of VCD-treated and untreated mice to a voluntary cage wheel. Second, we used forced treadmill exercise to determine exercise capacity in a separate group VCD-treated and untreated mice measured as a tolerance to exercise intensity and endurance.

  14. Impact of endocrine disrupting chemicals on onset and development of female reproductive disorders and hormone-related cancer.

    Science.gov (United States)

    Scsukova, Sona; Rollerova, Eva; Bujnakova Mlynarcikova, Alzbeta

    2016-12-01

    A growing body of evidence suggests that exposure to chemical substances designated as endocrine disrupting chemicals (EDCs) due to their ability to disturb endocrine (hormonal) activity in humans and animals, may contribute to problems with fertility, pregnancy, and other aspects of reproduction. The presence of EDCs has already been associated with reproductive malfunction in wildlife species, but it remains difficult to prove causal relationships between the presence of EDCs and specific reproductive problems in vivo, especially in females. On the other hand, the increasing number of experiments with laboratory animals and in vitro research indicate the ability of different EDCs to influence the normal function of female reproductive system, and even their association with cancer development or progression. Research shows that EDCs may pose the greatest risk during prenatal and early postnatal development when organ and neural systems are forming. In this review article, we aim to point out a possible contribution of EDCs to the onset and development of female reproductive disorders and endocrine-related cancers with regard to the period of exposure to EDCs and affected endpoints (organs or processes).

  15. NMR analysis of male fathead minnow urinary metabolites: A potential approach for studying impacts of chemical exposures

    Energy Technology Data Exchange (ETDEWEB)

    Ekman, D.R. [Ecosystems Research Division, U.S. EPA, 960 College Station Road, Athens, GA 30605 (United States)], E-mail: ekman.drew@epa.gov; Teng, Q. [Ecosystems Research Division, U.S. EPA, 960 College Station Road, Athens, GA 30605 (United States); Jensen, K.M.; Martinovic, D.; Villeneuve, D.L.; Ankley, G.T. [Mid-Continent Ecology Division, U.S. EPA, 6201 Congdon Boulevard, Duluth, MN 55804 (United States); Collette, T.W. [Ecosystems Research Division, U.S. EPA, 960 College Station Road, Athens, GA 30605 (United States)

    2007-11-30

    The potential for profiling metabolites in urine from male fathead minnows (Pimephales promelas) to assess chemical exposures was explored using nuclear magnetic resonance (NMR) spectroscopy. Both one-dimensional (1D) and two-dimensional (2D) NMR spectroscopy was used for the assignment of metabolites in urine from unexposed fish. Because fathead minnow urine is dilute, we lyophilized these samples prior to analysis. Furthermore, 1D {sup 1}H NMR spectra of unlyophilized urine from unexposed male fathead minnow and Sprague-Dawley rat were acquired to qualitatively compare rat and fish metabolite profiles and to provide an estimate of the total urinary metabolite pool concentration difference. As a small proof-of-concept study, lyophilized urine samples from male fathead minnows exposed to three different concentrations of the antiandrogen vinclozolin were analyzed by 1D {sup 1}H NMR to assess exposure-induced changes. Through a combination of principal components analysis (PCA) and measurements of {sup 1}H NMR peak intensities, several metabolites were identified as changing with statistical significance in response to exposure. Among those changes occurring in response to exposure to the highest concentration (450 {mu}g/L) of vinclozolin were large increases in taurine, lactate, acetate, and formate. These increases coincided with a marked decrease in hippurate, a combination potentially indicative of hepatotoxicity. The results of these investigations clearly demonstrate the potential utility of an NMR-based approach for assessing chemical exposures in male fathead minnow, using urine collected from individual fish.

  16. Linking invasive exotic vertebrates and their ecosystem impacts in Tierra del Fuego to test theory and determine action

    Science.gov (United States)

    Valenzuela, Alejandro E. J.; Anderson, Christopher B.; Fasola, Laura; Cabello, José L.

    2014-01-01

    Understanding processes and impacts of biological invasions is fundamental for ecology and management. Recent reviews summarized the mechanisms by which invasive species alter entire ecosystems, but quantitative assessments of these mechanisms are lacking for actual assemblages to determine their relative importance, frequency and patterns. We updated information on introduced vertebrates in the Tierra del Fuego Archipelago (TDF) via an exhaustive literature review and new data to evaluate ecosystem impact mechanisms and provide management recommendations. To date, 24 exotic vertebrates have naturalized in TDF, outnumbering natives nearly 2:1, with the North American beaver (Castor canadensis) and muskrat (Ondatra zibethica) being the most widely distributed species and also impacting the ecosystem through the greatest number of mechanisms. Introduced vertebrates occupied most parts of the archipelago with human-inhabited islands having greater taxa richness. All exotics potentially altered ecosystems by one or more mechanisms: 100% food webs, 92% invasional meltdown, 42% habitat modification, 38% disease or parasite transmission, 21% soil property and disturbance regime changes. Impact to habitat structure was the main clustering criterion for this assemblage. Within the species that physically alter habitats, we found two sub-groups: 1) large herbivores and 2) "others" including beavers and muskrats. Species that did not alter habitat were divided further into those with predatory trophic effects (carnivorous mammals and trout, sub-group 4) and the rest with assorted impacts (sub-group 3). By establishing high quality information on archipelago-wide assemblage, distribution, impacts and mechanisms for exotic vertebrates, we recommend, based on ecological criteria, prioritizing the management of sub-group 2. A secondary priority might be given to the carnivores in sub-group 4, while species in sub-groups 1 and 3 are less urgent. As the first systematic survey of

  17. Impact of twin boundaries on bulk elastic constants: Density-functional theory data for Young׳s modulus of Ag

    Directory of Open Access Journals (Sweden)

    Tobias Klöffel

    2015-06-01

    Here, we present data of density-functional theory calculations of elastic constants and Young׳s modulus for defect-free bulk Ag as well as for bulk Ag containing dense arrays of twin boundaries. It is shown that rigorous convergence tests are required in order to be able to deduce changes in the elastic properties due to bulk defects in a reliable way.

  18. REVISING THE THEORY OF SOCIALLY INCLUSIVE SYSTEMS ENGINEERING SOCIAL IMPACT CONSIDERATIONS IN DISTRIBUTED ASSISTIVE SYSTEMS FOR THE LEARNING DISABLED

    OpenAIRE

    Stapleton, Larry; Duffy, D.; Lakov, D; Jordanova, M.; Lyng, M

    2004-01-01

    the relationship between humans and advanced technology can be viewed as a network of interests of technical and non-technical agents. Drawing upon instrumental realist approaches as set out in agent network theory the paper describes a project currently underway in Ireland and Bulgaria which delivers comprehensive, assistive systems for people with learning disabilities. These systems address many of the difficulties associated with current assistive technology (AT) programmes, problems typi...

  19. Impact of Education Based on Theory of Planned Behavior: An Investigation into Hypertension-Preventive Self-care Behaviors in Iranian Girl Adolescent

    Directory of Open Access Journals (Sweden)

    Shabnam POOREH

    2015-10-01

    Full Text Available Background: Since risk factors of hypertension are formed during adolescent period and regarding that attitudes change occurs more easily in these ages, the present paper aimed to evaluate the impact of education based on the theory of planned behavior in hypertension prevention behaviors in female adolescent students.Methods: In this quasi-experimental study, 160 girls of 12-16 yr old (80 in each case and control group, who had not been educated in prevention of hypertension over the recent three months, participated. Four schools in Tehran were selected based on cluster sampling method during two stages. The education was provided based on the theory of planned behavior in two sections (nutrition and physical activity in four sessions. Data gathered before and after edu-cation through a two-part valid and reliable questionnaire. The results were analyzed based on SPSS software, version 17.Results: The results of independent t-test showed in the nutrition section, attitude (P=0.000, subjective norm (P=0.025, perceived control (P=0.016 and behavioral intention (P=0.025; significantly increased. About physical activity, except subjective norm (P=0.219, the mean score of the attitude (P=0.001, perceived control (P=0.000 and behavioral intention (P=0.000 revealed a significant difference between two groups.Conclusion: Education based on the theory of planned behavior affects the intention of preventive behaviors of hy-pertension in female adolescents.

  20. The Impact of Social Cognitive Theory and Rational Emotive Behavior Therapy Interventions on Beliefs, Emotions, and Performance of Teachers

    Science.gov (United States)

    Warren, Jeffrey Melvin

    2010-01-01

    Mental health continues to be a concern for individuals of all ages in the United States. Teachers and students are greatly affected by the impact of mental health related issues. Teachers perform in less than effective ways and student success is hindered when distress is experienced at school. Professional school counselors are in an excellent…

  1. Exploring How Factors Impact the Activities and Participation of Persons with Disability: Constructing a Model through Grounded Theory

    Science.gov (United States)

    Wee, Joy; Paterson, Margo

    2009-01-01

    This paper explores a conceptualization of how factors impact activities of daily living (ADL) and participation from the perspective of persons with disability. This study identified what, and how, factors perceived by participants affect their daily activities, to better inform reporting of scores obtained on measures of ADLs and participation…

  2. [Chemical Compositions in PM2.5 and Its Impact on Visibility in Summer in Pearl River Delta, China].

    Science.gov (United States)

    Yang, Yi-hong; Qu, Qun; Liu, Sui-xin; Li, Xiong; Zhong, Pei-yi; Tau, Jun

    2015-08-01

    Aerosol samples of PM2.5 were collected simultaneously at 6 sites from five cities (Guangzhou urban, Conghua (suburban of Guangzhou), Foshan, Dongguan, Shenzhen and Zhubai) in Pearl River Delta region during the summer of 2010. The concentrations of organic carbon (OC), elemental carbon (EC) and water-soluble ions were determined by thermal/optical carbon analyzer and ion chromatography, respectively. The characteristics of PM2, OC, EC and ions, spatial distribution were discussed. Moreover, ambient light extinction coefficients were reconstructed by IMPROVE formula. The results showed that spatial distribution characteristics of PM2.5. and its chemical compositions were obviously different. The PM2.5 in Guangzhou, Foshan and Dongguan were higher than those in Zhuhai and Shenzhen. The contributions of (NH4)2SO4, OM, EC and NH4NO3 to ambient light extinction coefficient were 39%, 31%, 12% and 13%, respectively.

  3. Path to Impact for Autonomous Field Deployable Chemical Sensors: A Case Study of in Situ Nitrite Sensors.

    Science.gov (United States)

    Schierenbeck, Tim M; Smith, Matthew C

    2017-04-11

    Natural freshwater systems have been severely affected by excess loading of macronutrients (e.g., nitrogen and phosphorus) from fertilizers, fossil fuels, and human and livestock waste. In the USA, impacts to drinking water quality, biogeochemical cycles, and aquatic ecosystems are estimated to cost US$210 billion annually. Field-deployable nutrient sensors (FDS) offer potential to support research and resource management efforts by acquiring higher resolution data than are currently supported by expensive conventional sampling methods. Following nearly 40 years of research and development, FDS instruments are now starting to penetrate commercial markets. However, instrument uncertainty factors (high cost, reliability, accuracy, and precision) are key drivers impeding the uptake of FDS by the majority of users. Using nitrite sensors as a case study, we review the trends, opportunities, and challenges in producing and implementing FDS from a perspective of innovation and impact. We characterize the user community and consumer needs, identify trends in research approaches, tabulate state-of-the-art examples and specifications, and discuss data life cycle considerations. With further development of FDS through prototyping and testing in real-world applications, these tools can deliver information for protecting and restoring natural waters, enhancing process control for industrial operations and water treatment, and providing novel research insights.

  4. The role of Dynamic Energy Budget theory in predictive modeling of stressor impacts on ecological systems. Comment on: ;Physics of metabolic organization; by Marko Jusup et al.

    Science.gov (United States)

    Galic, Nika; Forbes, Valery E.

    2017-03-01

    Human activities have been modifying ecosystems for centuries, from pressures on wild populations we harvest to modifying habitats through urbanization and agricultural activities. Changes in global climate patterns are adding another layer of, often unpredictable, perturbations to ecosystems on which we rely for life support [1,2]. To ensure the sustainability of ecosystem services, especially at this point in time when the human population is estimated to grow by another 2 billion by 2050 [3], we need to predict possible consequences of our actions and suggest relevant solutions [4,5]. We face several challenges when estimating adverse impacts of our actions on ecosystems. We describe these in the context of ecological risk assessment of chemicals. Firstly, when attempting to assess risk from exposure to chemicals, we base our decisions on a very limited number of species that are easily cultured and kept in the lab. We assume that preventing risk to these species will also protect all of the untested species present in natural ecosystems [6]. Secondly, although we know that chemicals interact with other stressors in the field, the number of stressors that we can test is limited due to logistical and ethical reasons. Similarly, empirical approaches are limited in both spatial and temporal scale due to logistical, financial and ethical reasons [7,8]. To bypass these challenges, we can develop ecological models that integrate relevant life history and other information and make testable predictions across relevant spatial and temporal scales [8-10].

  5. Structural determination of zinc dithiophosphates in lubricating oils by gas chromatography-mass spectrometry with electron impact and electron-capture negative ion chemical ionization.

    Science.gov (United States)

    Becchi, M; Perret, F; Carraze, B; Beziau, J F; Michel, J P

    2001-01-05

    Pentafluorobenzyl ester derivatives were used to identify zinc dialkyldithiophosphates and diaryldithiophosphates antiwear engine oil additives by GC-electron impact ionization (EI) MS and GC-electron-capture negative ion chemical ionization (ECNCI) MS analysis. GC-EI-MS of the dialkyldithiophosphate-pentafluorobenzyl derivatives afforded characteristic fragment ions corresponding to the cleavage of one and two alkyl radicals. In most cases, information was only obtained on one alkyl chain. Additional and complete information was obtained with retention time indices using synthetic derivatives and with GC-ECNCI-MS analysis. ECNCI afforded characteristic dithiophosphate anions which allowed the determination of the total number of carbon atoms in the alkyl radicals. The diastereoisomer mixtures of 2-hydroxy-sec.-alkyl radicals were completely separated on GC analysis.

  6. Microbial decontamination by low dose gamma irradiation and its impact on the physico-chemical quality of peppermint (Mentha piperita)

    Energy Technology Data Exchange (ETDEWEB)

    Machhour, Hasna [Valorization of the Agro-Ressources and Food Chemistry, Department of Chemistry, Cadi Ayyad University, B.P. 2390, Marrakesh 40000 (Morocco); Laboratory of Biotechnology, Protection and Valorization of the Vegetable Resources, Cadi Ayyad University, B.P 2390, Marrakesh 40000 (Morocco); El Hadrami, Ismail [Laboratory of Biotechnology, Protection and Valorization of the Vegetable Resources, Cadi Ayyad University, B.P 2390, Marrakesh 40000 (Morocco); Imziln, Boujamaa [Laboratory of Biology and Biotechnology of Microorganisms, Environmental Microbiology and Toxicology Team ((mu)BioToxE, Department of Biology), Cadi Ayyad University, P.O. Box no. 2390, Marrakech 40000 (Morocco); Mouhib, Mohamed [Institut National de la Recherche Agronomique (INRA), Centre Regional de la Recherche Agronomique de Tanger, Unite de Recherche sur les Techniques Nucleaires, l' Environnement et la Qualite (URTNEQ), 78 Boulevard Sidi Mohamed Ben Abdellah, Tanger 90000 (Morocco); Mahrouz, Mostafa, E-mail: mahrouz10@yahoo.f [Valorization of the Agro-Ressources and Food Chemistry, Department of Chemistry, Cadi Ayyad University, B.P. 2390, Marrakesh 40000 (Morocco)

    2011-04-15

    Peppermint was inoculated with Escherichia coli and its decontamination was carried out by gamma irradiation at low irradiation doses (0.5, 1.0 and 2.66 kGy). The efficiency of this decontamination method was evaluated and its impact on the quality parameters of peppermint, such as the color and ash content, as well as the effect on fingerprint components such as phenols and essential oils, was studied. Gas chromatography coupled to mass spectrometry (GC/MS) and High Performance Liquid Chromatography (HPLC) were used to characterize essential oils and phenolic compounds, respectively. The results indicated a complete decontamination of peppermint after the low dose gamma irradiation without a significant loss in quality attributes.

  7. Microbial decontamination by low dose gamma irradiation and its impact on the physico-chemical quality of peppermint (Mentha piperita)

    Science.gov (United States)

    Machhour, Hasna; El Hadrami, Ismail; Imziln, Boujamaa; Mouhib, Mohamed; Mahrouz, Mostafa

    2011-04-01

    Peppermint was inoculated with Escherichia coli and its decontamination was carried out by gamma irradiation at low irradiation doses (0.5, 1.0 and 2.66 kGy). The efficiency of this decontamination method was evaluated and its impact on the quality parameters of peppermint, such as the color and ash content, as well as the effect on fingerprint components such as phenols and essential oils, was studied. Gas chromatography coupled to mass spectrometry (GC/MS) and High Performance Liquid Chromatography (HPLC) were used to characterize essential oils and phenolic compounds, respectively. The results indicated a complete decontamination of peppermint after the low dose gamma irradiation without a significant loss in quality attributes.

  8. Analysis of copper-rich precipitates in silicon: chemical state,gettering, and impact on multicrystalline silicon solar cellmaterial

    Energy Technology Data Exchange (ETDEWEB)

    Buonassisi, Tonio; Marcus, Matthew A.; Istratov, Andrei A.; Heuer, Matthias; Ciszek, Theodore F.; Lai, Barry; Cai, Zhonghou; Weber,Eicke R.

    2004-11-08

    In this study, synchrotron-based x-ray absorption microspectroscopy (mu-XAS) is applied to identifying the chemical states of copper-rich clusters within a variety of silicon materials, including as-grown cast multicrystalline silicon solar cell material with high oxygen concentration and other silicon materials with varying degrees of oxygen concentration and copper contamination pathways. In all samples, copper silicide (Cu3Si) is the only phase of copper identified. It is noted from thermodynamic considerations that unlike certain metal species, copper tends to form a silicide and not an oxidized compound because of the strong silicon-oxygen bonding energy; consequently the likelihood of encountering an oxidized copper particle in silicon is small, in agreement with experimental data. In light of these results, the effectiveness of aluminum gettering for the removal of copper from bulk silicon is quantified via x-ray fluorescence microscopy (mu-XRF),and a segregation coefficient is determined from experimental data to beat least (1-2)'103. Additionally, mu-XAS data directly demonstrates that the segregation mechanism of Cu in Al is the higher solubility of Cu in the liquid phase. In light of these results, possible limitations for the complete removal of Cu from bulk mc-Si are discussed.

  9. The impact of conventional and nuclear industries on the population A comparative study of the radioactive and chemical aspects

    CERN Document Server

    Coulon, R; Anguenot, F

    1988-01-01

    This study was carried out to make it possible to assess and localize in an objective manner the extent of the hazards and associated detrimental effects which are inherent in nuclear and non-nuclear industrial activities, among all the hazards to which the population of a given region is exposed. Rather than carry out a purely theoretical and speculative study a region was chosen as a basis to carry out a full- scale exercise, taking into account the existing real situation. The region chosen is situated in the south-east of France (Greater Rhone Delta) where almost all industrial activities can be found: electricity generating industries (thermal and nuclear power stations), the activities associated with them (extraction, processing, storage of waste, etc.) and industrial activities which are sources of pollution (refineries, chemical industries, etc.). To put the risks of all these activities (to workers, the public and the environment) in perspective, the case of other sources of risk, such as certain ag...

  10. Radiation thermo-chemical models of protoplanetary discs. III. Impact of inner rims on Spectral Energy Distributions

    CERN Document Server

    Thi, Wing-Fai; Kamp, Inga

    2010-01-01

    We study the hydrostatic density structure of the inner disc rim around HerbigAe stars using the thermo-chemical hydrostatic code ProDiMo. We compare the Spectral Energy Distributions (SEDs) and images from our hydrostatic disc models to that from prescribed density structure discs. The 2D continuum radiative transfer in ProDiMo includes isotropic scattering. The dust temperature is set by the condition of radiative equilibrium. In the thermal-decoupled case the gas temperature is governed by the balance between various heating and cooling processes. The gas and dust interact thermally via photoelectrons, radiatively, and via gas accommodation on grain surfaces. As a result, the gas is much hotter than in the thermo-coupled case, where the gas and dust temperatures are equal, reaching a few thousands K in the upper disc layers and making the inner rim higher. A physically motivated density drop at the inner radius ("soft-edge") results in rounded inner rims, which appear ring-like in near-infrared images. The...

  11. Pathway of FeEDTA transformation and its impact on performance of NOx removal in a chemical absorption-biological reduction integrated process.

    Science.gov (United States)

    Li, Wei; Zhao, Jingkai; Zhang, Lei; Xia, Yinfeng; Liu, Nan; Li, Sujing; Zhang, Shihan

    2016-01-01

    A novel chemical absorption-biological reduction (CABR) integrated process, employing ferrous ethylenediaminetetraacetate (Fe(II)EDTA) as a solvent, is deemed as a potential option for NOx removal from the flue gas. Previous work showed that the Fe(II)EDTA concentration was critical for the NOx removal in the CABR process. In this work, the pathway of FeEDTA (Fe(III)/Fe(II)-EDTA) transformation was investigated to assess its impact on the NOx removal in a biofilter. Experimental results revealed that the FeEDTA transformation involved iron precipitation and EDTA degradation. X-ray photoelectron spectroscopy analysis confirmed the iron was precipitated in the form of Fe(OH)3. The iron mass balance analysis showed 44.2% of the added iron was precipitated. The EDTA degradation facilitated the iron precipitation. Besides chemical oxidation, EDTA biodegradation occurred in the biofilter. The addition of extra EDTA helped recover the iron from the precipitation. The transformation of FeEDTA did not retard the NO removal. In addition, EDTA rather than the iron concentration determined the NO removal efficiency.

  12. Na incorporation into Cu(In,Ga)Se2 thin-film solar cell absorbers deposited on polyimide: Impact on the chemical and electronic surface structure

    Science.gov (United States)

    Song, X.; Caballero, R.; Félix, R.; Gerlach, D.; Kaufmann, C. A.; Schock, H.-W.; Wilks, R. G.; Bär, M.

    2012-02-01

    Na has deliberately been incorporated into Cu(In,Ga)Se2 ("CIGSe") chalcopyrite thin-film solar cell absorbers deposited on Mo-coated polyimide flexible substrates by adding differently thick layers of NaF in-between CIGSe absorber and Mo back contact. The impact of Na on the chemical and electronic surface structure of CIGSe absorbers with various Cu-contents deposited at comparatively low temperature (420 °C) has been studied using x-ray photoelectron and x-ray excited Auger electron spectroscopy. We observe a higher Na surface content for the Cu-richer CIGSe samples and can distinguish between two different chemical Na environments, best described as selenide-like and oxidized Na species, respectively. Furthermore, we find a Cu-poor surface composition of the CIGSe samples independent of Na content and — for very high Na contents — indications for the formation of a (Cu,Na)-(In,Ga)-Se like compound. With increasing Na surface content, also a shift of the photoemission lines to lower binding energies could be identified, which we interpret as a reduction of the downward band bending toward the CIGSe surface explained by the Na-induced elimination of InCu defects.

  13. IMPACTS OF MESOGRAZERS ON EPIPHYTE AND ENDOPHYTE GROWTH ASSOCIATED WITH CHEMICALLY DEFENDED MACROALGE FROM THE WESTERN ANTARCTIC PENINSULA: A MESOCOSM EXPERIMENT(1).

    Science.gov (United States)

    Aumack, Craig F; Amsler, Charles D; McClintock, James B; Baker, Bill J

    2011-02-01

    It has been hypothesized that the extensive mesograzer community along the western Antarctic Peninsula regulates epiphytic algae as well as emergent filaments from endophytic species. Should grazing limit growth of fouling or potentially pathogenic microphytes, then Antarctic macrophytes may actually benefit from the remarkably high densities of mesograzer amphipods that occur in these waters. Although initially counterintuitive, the negative impacts of epi/endophyte fouling may outweigh stresses caused by limited amphipod grazing on chemically defended macrophytes by reducing stress from endo/epiphyte biomass. If so, then alleviating mesograzing stress should result in significant increases in endo/epiphytic biomass. To test this hypothesis, a mesocosm experiment was conducted. Individuals representing four common species of Antarctic macroalgae were placed in flow-through seawater mesocosms. Amphipods were added to five mesocosms at simulated natural densities, while the other five remained herbivore free. At the end of 7 weeks, endo/epiphytic growth on individual macrophytes was quantified. Most species of macroalgae demonstrated noticeably higher instances of endophyte coverage, epiphytic diversity, and diatom colonization in consumer-free mesocosms than in the presence of amphipods. These data suggest that macroalgae along the western Antarctic Peninsula rely on grazers to control populations of potentially harmful epiphytes. We hypothesize that the chemically defended macroalgal flora lives in mutualism with high densities of mesograzers, providing amphipods with shelter from predation while continually being cleaned of potentially harmful endo/epiphytes.

  14. Prediction of microvascular invasion of hepatocellular carcinomas with gadoxetic acid-enhanced MR imaging: Impact of intra-tumoral fat detected on chemical-shift images

    Energy Technology Data Exchange (ETDEWEB)

    Min, Ji Hye [Department of Radiology and Center for Imaging Science, Samsung Medical Center, Sungkyunkwan University School of Medicine, Seoul (Korea, Republic of); Kim, Young Kon, E-mail: jmyr@dreamwiz.com [Department of Radiology and Center for Imaging Science, Samsung Medical Center, Sungkyunkwan University School of Medicine, Seoul (Korea, Republic of); Lim, Sanghyeok [Department of Radiology, Guri Hospital, Hanyang University College of Medicine, Guri (Korea, Republic of); Jeong, Woo Kyoung; Choi, Dongil; Lee, Won Jae [Department of Radiology and Center for Imaging Science, Samsung Medical Center, Sungkyunkwan University School of Medicine, Seoul (Korea, Republic of)

    2015-06-15

    Highlights: • Intra-tumoral fat detected with MR imaging may suggest lower risk for MVI of HCC. • Alfa-fetoprotein, tumor size, and fat component were associated with MVI of HCC. • Chemical shift MRI should be considered for the evaluation of HCC. - Abstract: Purpose: To investigate the impact of intra-tumoral fat detected by chemical-shift MR imaging in predicting the MVI of HCC. Materials and methods: Gadoxetic acid-enhanced MR imaging of 365 surgically proven HCCs from 365 patients (306 men, 59 women; mean age, 55.6 years) were evaluated. HCCs were classified into two groups, fat-containing and non-fat-containing, based on the presence of fat on chemical-shift images. Fat-containing HCCs were subdivided into diffuse or focal fatty change groups. Logistic regression analyses were used to identify clinical and MR findings associated with MVI. Results: Based on MR imaging, 66 tumors were classified as fat-containing HCCs and 299 as non-fat-containing HCCs. Among the 66 fat-containing HCCs, 38 (57.6%) showed diffuse fatty changes and 28 (42.4%) showed focal fatty changes. MVI was present in 18 (27.3%) fat-containing HCCs and in 117 (39.1%) non-fat-containing HCCs (P = 0.07). Univariate analysis revealed that serum alpha-fetoprotein (AFP) and tumor size were significantly associated with MVI (P < 0.001). A multiple logistic regression analysis showed that log AFP (odds ratio 1.178, P = 0.0016), tumor size (odds ratio 1.809, P < 0.001), and intra-tumoral fat (odds ratio 0.515, P = 0.0387) were independent variables associated with MVI. Conclusion: Intra-tumoral fat detected with MR imaging may suggest lower risk for MVI of HCC and, therefore, a possibly more favorable prognosis, but the clinical value of this finding is uncertain.

  15. Toward a chemical reanalysis in a coupled chemistry-climate model: An evaluation of MOPITT CO assimilation and its impact on tropospheric composition

    Science.gov (United States)

    Gaubert, B.; Arellano, A. F.; Barré, J.; Worden, H. M.; Emmons, L. K.; Tilmes, S.; Buchholz, R. R.; Vitt, F.; Raeder, K.; Collins, N.; Anderson, J. L.; Wiedinmyer, C.; Martinez Alonso, S.; Edwards, D. P.; Andreae, M. O.; Hannigan, J. W.; Petri, C.; Strong, K.; Jones, N.

    2016-06-01

    We examine in detail a 1 year global reanalysis of carbon monoxide (CO) that is based on joint assimilation of conventional meteorological observations and Measurement of Pollution in The Troposphere (MOPITT) multispectral CO retrievals in the Community Earth System Model (CESM). Our focus is to assess the impact to the chemical system when CO distribution is constrained in a coupled full chemistry-climate model like CESM. To do this, we first evaluate the joint reanalysis (MOPITT Reanalysis) against four sets of independent observations and compare its performance against a reanalysis with no MOPITT assimilation (Control Run). We then investigate the CO burden and chemical response with the aid of tagged sectoral CO tracers. We estimate the total tropospheric CO burden in 2002 (from ensemble mean and spread) to be 371 ± 12% Tg for MOPITT Reanalysis and 291 ± 9% Tg for Control Run. Our multispecies analysis of this difference suggests that (a) direct emissions of CO and hydrocarbons are too low in the inventory used in this study and (b) chemical oxidation, transport, and deposition processes are not accurately and consistently represented in the model. Increases in CO led to net reduction of OH and subsequent longer lifetime of CH4 (Control Run: 8.7 years versus MOPITT Reanalysis: 9.3 years). Yet at the same time, this increase led to 5-10% enhancement of Northern Hemisphere O3 and overall photochemical activity via HOx recycling. Such nonlinear effects further complicate the attribution to uncertainties in direct emissions alone. This has implications to chemistry-climate modeling and inversion studies of longer-lived species.

  16. Chemical kinetics of gas reactions

    CERN Document Server

    Kondrat'Ev, V N

    2013-01-01

    Chemical Kinetics of Gas Reactions explores the advances in gas kinetics and thermal, photochemical, electrical discharge, and radiation chemical reactions. This book is composed of 10 chapters, and begins with the presentation of general kinetic rules for simple and complex chemical reactions. The next chapters deal with the experimental methods for evaluating chemical reaction mechanisms and some theories of elementary chemical processes. These topics are followed by discussions on certain class of chemical reactions, including unimolecular, bimolecular, and termolecular reactions. The rema

  17. Potential impacts on groundwater resources of deep CO2 storage: natural analogues for assessing potential chemical effects

    Science.gov (United States)

    Lions, J.; Gale, I.; May, F.; Nygaard, E.; Ruetters, H.; Beaubien, S.; Sohrabi, M.; Hatzignatiou, D. G.; CO2GeoNet Members involved in the present study Team

    2011-12-01

    Carbon dioxide Capture and Storage (CCS) is considered as one of the promising options for reducing atmospheric emissions of CO2 related to human activities. One of the main concerns associated with the geological storage of CO2 is that the CO2 may leak from the intended storage formation, migrate to the near-surface environment and, eventually, escape from the ground. This is a concern because such leakage may affect aquifers overlying the storage site and containing freshwater that may be used for drinking, industry and agriculture. The IEA Greenhouse Gas R&D Programme (IEAGHG) recently commissioned the CO2GeoNet Association to undertake a review of published and unpublished literature on this topic with the aim of summarizing 'state of the art' knowledge and identifying knowledge gaps and research priorities in this field. Work carried out by various CO2GeoNet members was also used in this study. This study identifies possible areas of conflict by combining available datasets to map the global and regional superposition of deep saline formations (DSF) suitable for CO2 storage and overlying fresh groundwater resources. A scenario classification is developed for the various geological settings where conflict could occur. The study proposes two approaches to address the potential impact mechanisms of CO2 storage projects on the hydrodynamics and chemistry of shallow groundwater. The first classifies and synthesizes changes of water quality observed in natural/industrial analogues and in laboratory experiments. The second reviews hydrodynamic and geochemical models, including coupled multiphase flow and reactive transport. Various models are discussed in terms of their advantages and limitations, with conclusions on possible impacts on groundwater resources. Possible mitigation options to stop or control CO2 leakage are assessed. The effect of CO2 pressure in the host DSF and the potential effects on shallow aquifers are also examined. The study provides a review of

  18. 论公允价值对会计计量理论的影响%The Impact of Fair Value on Accounting Measurement Theory

    Institute of Scientific and Technical Information of China (English)

    马妮

    2014-01-01

    计量属性是会计计量的核心组成部分,其发展直接影响着整个会计计量理论的发展。公允价值计量属性,是伴随着经济社会的发展尤其是衍生金融工具的发展逐渐发展起来的,作为一个与其他计量属性相比应用较晚的计量属性,公允价值的发展对传统会计计量理论各方面都有直接影响。通过回顾和总结公允价值产生的背景,阐述公允价值的概念,从公允价值的优势和缺陷两个方面分析公允价值对会计计量理论的影响。目的在于探究公允价值对会计计量理论的影响程度和它的未来发展趋势,以便更好地理解和运用公允价值。%Measurement attribute is the core of accounting measurement. The development of measurement attribute has direct impact on the development of the whole theories of accounting measurement. Fair value has been developed with the development of the economy and the society,especially the derivative instruments.As a later applied measurement attribute compared with the other ones,the development of fair value would directly affect the traditional theories of accounting measurement. Through reviewing and summarizing the emerging background of fair value,the paper addresses the definition of fair value. Then,it introduces the impact of fair value on the theories of accounting measurement from aspects of advantage and disadvantage. The aim was to discuss the extent of influence of fair value on accounting measurement theories and the developmental trends and application of fair value.

  19. In vitro cellular responses to silicon carbide particles manufactured through the Acheson process: impact of physico-chemical features on pro-inflammatory and pro-oxidative effects.

    Science.gov (United States)

    Boudard, Delphine; Forest, Valérie; Pourchez, Jérémie; Boumahdi, Najih; Tomatis, Maura; Fubini, Bice; Guilhot, Bernard; Cottier, Michèle; Grosseau, Philippe

    2014-08-01

    Silicon carbide (SiC) an industrial-scale product manufactured through the Acheson process, is largely employed in various applications. Its toxicity has been poorly investigated. Our study aims at characterizing the physico-chemical features and the in vitro impact on biological activity of five manufactured SiC powders: two coarse powders (SiC C1/C2), two fine powders (SiC F1/F2) and a powder rich in iron impurities (SiC I). RAW 264.7 macrophages were exposed to the different SiC particles and the cellular responses were evaluated. Contrary to what happens with silica, no SiC cytotoxicity was observed but pro-oxidative and pro-inflammatory responses of variable intensity were evidenced. Oxidative stress (H₂O₂ production) appeared related to SiC particle size, while iron level regulated pro-inflammatory response (TNFα production). To investigate the impact of surface reactivity on the biological responses, coarse SiC C1 and fine SiC F1 powders were submitted to different thermal treatments (650-1400 °C) in order to alter the oxidation state of the particle surface. At 1400 °C a decrease in TNFα production and an increase in HO·, COO(·-) radicals production were observed in correlation with the formation of a surface layer of crystalline silica. Finally, a strong correlation was observed between surface oxidation state and in vitro toxicity.

  20. Review of the impact of the Ukraine-EU free trade agreement on manufacturing industries (mechanical engineering, chemical and light industry

    Directory of Open Access Journals (Sweden)

    Olga Usenko

    2007-03-01

    Full Text Available The article gives a definition to the concept of ‘deep integration’ taken by the Ukrainian Government as a framework concept for the establishment of a Ukraine-EU free trade area. The paper uses the term ‘deep free trade’ or ‘free trade area +’. It offers a review of the Ukrainian economy and its readiness to open such industries as mechanical engineering, chemical and light industry to free trade with the EU. It examines which cooperative steps might be taken in the sectors in question in the framework of a free trade area by identifying specific features of those sectors in Ukraine and the EU through SWOT analysis and review of certain provisions in relevant agreements between the EU and other countries. It proposes to forecast the possible impact of a free trade area on stakeholders’ position regarding the agreement by using the ‘stakeholder approach’ (identifying and classifying interest groups and the European Commission’s method of ‘impact assessment’. Based on the results of this research, conclusions are made concerning the fundamental negotiation principles for talks between Ukraine and the EU as to the economic and trade component of the new ‘enhanced agreement.