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

Energy Technology Data Exchange (ETDEWEB)

Becke, Axel D., E-mail: axel.becke@dal.ca [Department of Chemistry, Dalhousie University, 6274 Coburg Rd., P.O. Box 15000, Halifax, Nova Scotia B3H 4R2 (Canada)

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.

Group Theory with Applications in Chemical Physics

Science.gov (United States)

Jacobs, Patrick

2005-10-01

Group Theory is an indispensable mathematical tool in many branches of chemistry and physics. This book provides a self-contained and rigorous account on the fundamentals and applications of the subject to chemical physics, assuming no prior knowledge of group theory. The first half of the book focuses on elementary topics, such as molecular and crystal symmetry, whilst the latter half is more advanced in nature. Discussions on more complex material such as space groups, projective representations, magnetic crystals and spinor bases, often omitted from introductory texts, are expertly dealt with. With the inclusion of numerous exercises and worked examples, this book will appeal to advanced undergraduates and beginning graduate students studying physical sciences and is an ideal text for use on a two-semester course. An introductory and advanced text that comprehensively covers fundamentals and applications of group theory in detail Suitable for a two-semester course with numerous worked examples and problems Includes several topics often omitted from introductory texts, such as rotation group, space groups and spinor bases

The Theory of Thermodynamics for Chemical Reactions in Dispersed Heterogeneous Systems

Science.gov (United States)

Yongqiang; Baojiao; Jianfeng

1997-07-01

In this paper, the expressions of Gibbs energy change, enthalpy change, entropy change, and equilibrium constant for chemical reactions in dispersed heterogeneous systems are derived using classical thermodynamics theory. The thermodynamical relations for the same reaction system between the dispersed and the block state are also derived. The effects of degree of dispersion on thermodynamical properties, reaction directions, and chemical equilibria are discussed. The results show that the present equation of thermodynamics for chemical reactions is only a special case of the above-mentioned formulas and that the effect of the dispersity of a heterogeneous system on the chemical reaction obeys the Le Chatelier principle of movement of equilibria.

Phase transitions at finite chemical potential in grand unified theories

International Nuclear Information System (INIS)

Bailin, D.; Love, A.

1984-01-01

We discuss the circumstances in which non-zero chemical potentials might prevent symmetry restoration in phase transitions in the early universe at grand unification or partial unification scales. The general arguments are illustrated by consideration of SO(10) and SU(5) grand unified theories. (orig.)

Impact of Rangeland Degradation on Soil Physical, Chemical

African Journals Online (AJOL)

major threats to enhance a sustainable pastoral-livestock production in Ethiopia. ... overall negative impact on the soil physical and chemical characteristics, demanding ... chemical properties (Gemedo et al., 2006) as well as the rangeland .... parameters such as life forms (annuals and perennials), plant forms (woody plant,.

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

Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory.

Science.gov (United States)

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

2017-05-31

In this work we establish a new temperature dependent procedure within the grand canonical ensemble, to avoid the Dirac delta function exhibited by some of the second order chemical reactivity descriptors based on density functional theory, at a temperature of 0 K. Through the definition of a local chemical potential designed to integrate to the global temperature dependent electronic chemical potential, the local chemical hardness is expressed in terms of the derivative of this local chemical potential with respect to the average number of electrons. For the three-ground-states ensemble model, this local hardness contains a term that is equal to the one intuitively proposed by Meneses, Tiznado, Contreras and Fuentealba, which integrates to the global hardness given by the difference in the first ionization potential, I, and the electron affinity, A, at any temperature. However, in the present approach one finds an additional temperature-dependent term that introduces changes at the local level and integrates to zero. Additionally, a τ-hard dual descriptor and a τ-soft dual descriptor given in terms of the product of the global hardness and the global softness multiplied by the dual descriptor, respectively, are derived. Since all these reactivity indices are given by expressions composed of terms that correspond to products of the global properties multiplied by the electrophilic or nucleophilic Fukui functions, they may be useful for studying and comparing equivalent sites in different chemical environments.

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...

Feasibility of combining linear theory and impact theory methods for the analysis and design of high speed configurations

Science.gov (United States)

Brooke, D.; Vondrasek, D. V.

1978-01-01

The aerodynamic influence coefficients calculated using an existing linear theory program were used to modify the pressures calculated using impact theory. Application of the combined approach to several wing-alone configurations shows that the combined approach gives improved predictions of the local pressure and loadings over either linear theory alone or impact theory alone. The approach not only removes most of the short-comings of the individual methods, as applied in the Mach 4 to 8 range, but also provides the basis for an inverse design procedure applicable to high speed configurations.

Impact of Theoretical Chemistry on Chemical and Biological Sciences

Indian Academy of Sciences (India)

IAS Admin

theory as applied to biological systems. ... methods to follow the course of chemical reactions devised by. K Fukui and R .... optimize the structure of organic molecules using classical-em- pirical potential ..... science or engineering dis- ciplines.

Chemical shift of neutron resonances and some ideas on neutron resonances and scattering theory

International Nuclear Information System (INIS)

Ignatovich, V.K.; )

2002-01-01

The dependence of positions of neutron resonances in nuclei in condensed matter on chemical environment is considered. A possibility of theoretical description of neutron resonances, different from R-matrix theory is investigated. Some contradictions of standard scattering theory are discussed and a new approach without these contradictions is formulated [ru

Semiclassical theory of electronically nonadiabatic chemical dynamics: Incorporation of the Zhu-Nakamura theory into the frozen Gaussian propagation method

International Nuclear Information System (INIS)

Kondorskiy, A.; Nakamura, H.

2004-01-01

The title theory is developed by combining the Herman-Kluk semiclassical theory for adiabatic propagation on single potential-energy surface and the semiclassical Zhu-Nakamura theory for nonadiabatic transition. The formulation with use of natural mathematical principles leads to a quite simple expression for the propagator based on classical trajectories and simple formulas are derived for overall adiabatic and nonadiabatic processes. The theory is applied to electronically nonadiabatic photodissociation processes: a one-dimensional problem of H 2 + in a cw (continuous wave) laser field and a two-dimensional model problem of H 2 O in a cw laser field. The theory is found to work well for the propagation duration of several molecular vibrational periods and wide energy range. Although the formulation is made for the case of laser induced nonadiabatic processes, it is straightforwardly applicable to ordinary electronically nonadiabatic chemical dynamics

METHOD FOR THE ESTIMATION OF SOIL VULNERABILITY AT THE CHEMICAL AGENTS IMPACT

Directory of Open Access Journals (Sweden)

Radu Lacatusu

2006-10-01

Full Text Available The negative effect induced to the soil by any impact, commonly chemical impact, defining the soil vulnerability to this impulse. To put in equation this soil characteristic, were chosen these physical and chemical indicators which determining the phenomenon intensity and its evolution direction, as: texture, pH (soil reaction, organic matter content, carbonates content and ion exchange capacity. Each of these indicators was divided into five classes, depending on the content in elements and/or chemical substances that defining any indicator, the specific indicator size, and on the direction and intensity of process generated by impact. Every of these five classes have been got marks from one to five according to soil capacity to putting up resistance to modification induced by impact. One mark reflecting the lowest impact resistance and five mark the highest ones. By summing of characteristic marks for each class resulted a scale from 5 to 25. According to this scale we could have very high soil vulnerability with only 5 points, and an invulnerable soil with 25 points. Analytical data of all these five physics and chemical indicators, determined for a specific territory, could be framing in vulnerability scale according to the presented methodology. This methodology permit to realize maps of the specific territories for soils vulnerability to impact of any nature chemical agents.

Practical impact of group communication theory

OpenAIRE

Schiper, A.

2003-01-01

Practical impact of group communication theory Andre Schiper Group communication is an important topic in fault-tolerant distributed applications. The paper summarizes the main contributions of practical importance that contributed to our current understanding of group communication. These contributions are classified into ''abstractions'' and ''specifications'', ''paradigms'', ''system models'', ''algorithms'', and ''theoretical results''. Some open issues are discussed at the end of the ...

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...... 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 ingredients, and we apply this approach to the US EPA’s CPCAT database. In total we find 1,154 chemicals...... 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...

Hypothalamic digoxin, hemispheric chemical dominance, and the tridosha theory.

Science.gov (United States)

Kurup, Ravi Kumar; Kurup, Parameswara Achutha

2003-05-01

Ayurveda, the traditional Indian System of Medicine, deals with the theory of the three tridosha states (both physical and psychological): Vata, Pitta, and Kapha. They are the three major human constitutional types that both depend on psychological and physical characteristics. The Pitta state is described as a critical, discriminative, and rational psychological state of mind, while the Kapha state is described as being dominant for emotional stimuli. The Vata state is an intermediate unstable shifting state. The Pitta types are of average height and built with well developed musculature. The Vata types are thin individuals with low body mass index. The Kapha types are short stocky individuals that tend toward obesity, and who are sedentary. The study assessed the biochemical differences between right hemispheric dominant, bihemispheric dominant, and left hemispheric dominant individuals, and then compared this with the patterns obtained in the Vata, Pitta, and Kapha states. The isoprenoid metabolites (digoxin, dolichol, and ubiquinone), glycoconjugate metabolism, free radical metabolism, and the RBC membrane composition were studied. The hemispheric chemical dominance in various systemic diseases and psychological states was also investigated. The results showed that right hemispheric chemically dominant/Kapha state had elevated digoxin levels, increased free radical production and reduced scavenging, increased tryptophan catabolites and reduced tyrosine catabolites, increased glycoconjugate levels and increased cholesterol: phospholipid ratio of RBC membranes. Left hemispheric chemically dominant/Pitta states had the opposite biochemical patterns. The patterns were normal or intermediate in the bihemispheric chemically dominant/Vata state. This pattern could be correlated with various systemic and neuropsychiatric diseases and personality traits. Right hemispheric chemical dominance/Kapha state represents a hyperdigoxinemic state with membrane sodium

Chemical theory and modelling through density across length scales

International Nuclear Information System (INIS)

Ghosh, Swapan K.

2016-01-01

One of the concepts that has played a major role in the conceptual as well as computational developments covering all the length scales of interest in a number of areas of chemistry, physics, chemical engineering and materials science is the concept of single-particle density. Density functional theory has been a versatile tool for the description of many-particle systems across length scales. Thus, in the microscopic length scale, an electron density based description has played a major role in providing a deeper understanding of chemical binding in atoms, molecules and solids. Density concept has been used in the form of single particle number density in the intermediate mesoscopic length scale to obtain an appropriate picture of the equilibrium and dynamical processes, dealing with a wide class of problems involving interfacial science and soft condensed matter. In the macroscopic length scale, however, matter is usually treated as a continuous medium and a description using local mass density, energy density and other related property density functions has been found to be quite appropriate. The basic ideas underlying the versatile uses of the concept of density in the theory and modelling of materials and phenomena, as visualized across length scales, along with selected illustrative applications to some recent areas of research on hydrogen energy, soft matter, nucleation phenomena, isotope separation, and separation of mixture in condensed phase, will form the subject matter of the talk. (author)

Family Stress Theory and the Impact of Divorce on Children.

Science.gov (United States)

Peterson, Gary W.; And Others

1984-01-01

Presents a middle-range theory that describes the potential impact of divorce on children, based on concepts from family stress theory. The proposed theoretical model is concerned especially with variations in the definition of the situation assigned to the crisis of divorce by children and custodial parents. (JAC)

New conception in the theory of chemical bonding; the role of core and valence atomic orbitals in formation of chemical bonds

International Nuclear Information System (INIS)

Kostikova, G.P.; Kostikov, Yu.P.; Korol'kov, D.V.

1986-01-01

An analysis of x-ray photoelectron spectra leads to a simple and consistent conception in the theory of chemical bonding, which satisfies (unlike the simple MO-LCAO theory) the virial theorem and defines the roles of the core and valence atomic orbitals in the formation of chemical bonds. Its essence is clear from the foregoing: the exothermic effects of the formation of complexes are caused by the lowering of the energies of the core levels of the central atoms with simultaneous small changes in the energies of the core levels of the ligands despite the significant destabilization of the delocalized valence MO's in comparison to the orbital energies of the corresponding free atoms. In order to confirm these ideas, they recorded the x-ray photoelectron spectra of the valence region and the inner levels of single-crystal silicon carbide, silicon, and graphite

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.

Solved and unsolved problems of chemical graph theory

International Nuclear Information System (INIS)

Trinajstic, N.; Klein, D.J.; Randic, M.

1986-01-01

The development of several novel graph theoretical concepts and their applications in different branches of chemistry are reviewed. After a few introductory remarks they follow with an outline of selected important graph theoretical invariants, introducing some new results and indicating some open problems. They continue with discussing the problem of graph characterization and construction of graphs of chemical interest, with a particular emphasis on large systems. Finally they consider various problems and difficulties associated with special subgraphs, including subgraphs representing Kekule valence structures. The paper ends with a brief review of structure-property and structure-activity correlations, the topic which is one of prime motivations for application of graph theory to chemistry

Impact of Use of Chemical Fertiliser on Farm Households' Risk ...

African Journals Online (AJOL)

The paper explored the impact of chemical fertiliser on smallholder farmers' risk behaviour and food security. The findings show that the severity of food security is lower for farmers who adopted chemical fertiliser (15%) than those who didn't adopt (27%). Risk taking behaviour is predominantly associated with farmers who ...

Impact of physico-chemical parameters on the physiological growth ...

African Journals Online (AJOL)

Impact of physico-chemical parameters on the physiological growth of Arthrospira (Spirulina platensis) exogenous strain UTEXLB2340. Yahia Mustafa A Fagiri, Aisha Salleh, Saifeldin Ahmed F El-Nagerabi ...

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...

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...

Thermodynamic chemical energy transfer mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium chemical reactions

International Nuclear Information System (INIS)

Roh, Heui-Seol

2015-01-01

Chemical energy transfer mechanisms at finite temperature are explored by a chemical energy transfer theory which is capable of investigating various chemical mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium. Gibbs energy fluxes are obtained as a function of chemical potential, time, and displacement. Diffusion, convection, internal convection, and internal equilibrium chemical energy fluxes are demonstrated. The theory reveals that there are chemical energy flux gaps and broken discrete symmetries at the activation chemical potential, time, and displacement. The statistical, thermodynamic theory is the unification of diffusion and internal convection chemical reactions which reduces to the non-equilibrium generalization beyond the quasi-equilibrium theories of migration and diffusion processes. The relationship between kinetic theories of chemical and electrochemical reactions is also explored. The theory is applied to explore non-equilibrium chemical reactions as an illustration. Three variable separation constants indicate particle number constants and play key roles in describing the distinct chemical reaction mechanisms. The kinetics of chemical energy transfer accounts for the four control mechanisms of chemical reactions such as activation, concentration, transition, and film chemical reactions. - Highlights: • Chemical energy transfer theory is proposed for non-, quasi-, and equilibrium. • Gibbs energy fluxes are expressed by chemical potential, time, and displacement. • Relationship between chemical and electrochemical reactions is discussed. • Theory is applied to explore nonequilibrium energy transfer in chemical reactions. • Kinetics of non-equilibrium chemical reactions shows the four control mechanisms

Relativistic theory of electron-impact ionization

International Nuclear Information System (INIS)

Rosenberg, Leonard

2010-01-01

A relativistic version of an earlier, non-relativistic, formulation of the theory of ionization of an atomic system by electron impact is presented. With a time-independent resolvent operator taken as the basis for the dynamics, a wave equation is derived for a system with open channels consisting of two positive-energy electrons in an external field generated by the residual ion. Virtual intermediate states can be accounted for by the effective Hamiltonian that appears in the wave equation and which in principle may be constructed perturbatively. The asymptotic form of the wavefunction, modified by the effects of the long-range Coulomb interactions of the two electrons in the external field, is derived. These electrons are constrained, by projection operators which appear naturally in the theory, to propagate in positive-energy states only. The long-range Coulomb effects take the form of phase factors similar to those that are found in the non-relativistic version of the theory. With the boundary conditions established, an integral identity for the ionization amplitude is derived, and used to set up a distorted-wave Born expansion for the transition amplitude involving Coulomb-modified propagating waves.

Chemical applications of molecular quantum theory

International Nuclear Information System (INIS)

Ungemach, S.R.

1977-09-01

Molecular systems of chemical interest are investigated with the aid of molecular quantum theory. The self-consistent field (SCF) method is used to predict the molecular structures of ClF 2 , ClF 4 and Cl 3 radicals, and the ions ClF 2 + , ClF 2 - , ClF 4 + and ClF 4 - . The ClF 2 and Cl 3 radicals are predicted to be bent with bond angles of 145.2 0 and 158.6 0 , respectively, while the ions ClF 2 + and ClF 2 - are predicted to be bent with a bond angle of 97.4 0 and linear, respectively. The geometry predictions for the ClF 4 radical and the ClF 4 + ion are found to be notably basis set dependent. The ClF 4 - ion is predicted to be square-planar. Multi-configuration self-consistent field (MCSCF) calculations have yielded the dipole moment function for the 1 sigma + state of HI, which qualitatively confirms the experimental finding that the dipole derivative at R/sub e/ is negative. The 2 sigma + F + H 2 potential energy surface is studied extensively with the configuration interaction (CI) method. The most complete calculations yield an activation energy of 2.74 kcal/mole and an exothermicity of 30.0 kcal/mole. The production of a potential energy surface of ''chemical accuracy'' for this system is found to be more difficult than previously believed. The simplest hydrophobic model, the water-methane system, is studied with the SCF method in order to determine the nature and magnitude of the interaction. The most favorable geometric arrangement corresponds to an attraction of 0.5 kcal/mole

Nobel Prize 1992: Rudolph A. Marcus: theory of electron transfer reactions in chemical systems

International Nuclear Information System (INIS)

Ulate Segura, Diego Guillermo

2011-01-01

A review of the theory developed by Rudolph A. Marcus is presented, who for his rating to the theory of electron transfer in chemical systems was awarded the Nobel Prize in Chemistry in 1992. Marcus theory has constituted not only a good extension of the use of a spectroscopic principle, but also has provided an energy balance and the application of energy conservation for electron transfer reactions. A better understanding of the reaction coordinate is exposed in terms energetic and establishing the principles that govern the transfer of electrons, protons and some labile small molecular groups as studied at present. Also, the postulates and equations described have established predictive models of reaction time, very useful for industrial environments, biological, metabolic, and others that involve redox processes. Marcus theory itself has also constituted a large contribution to the theory of complex transition [es

Fast and accurate covalent bond predictions using perturbation theory in chemical space

Science.gov (United States)

Chang, Kuang-Yu; von Lilienfeld, Anatole

I will discuss the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among systems of different chemical composition. We have investigated single, double, and triple bonds occurring in small sets of iso-valence-electronic molecular species with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order estimates of covalent bonding potentials can achieve chemical accuracy (within 1 kcal/mol) if the alchemical interpolation is vertical (fixed geometry) among chemical elements from third and fourth row of the periodic table. When applied to nonbonded systems of molecular dimers or solids such as III-V semiconductors, alanates, alkali halides, and transition metals, similar observations hold, enabling rapid predictions of van der Waals energies, defect energies, band-structures, crystal structures, and lattice constants.

A molecular theory of chemically modified electrodes with self-assembled redox polyelectrolye thin films: Reversible cyclic voltammetry

Energy Technology Data Exchange (ETDEWEB)

Tagliazucchi, Mario; Calvo, Ernesto J. [INQUIMAE, DQIAyQF Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina); Szleifer, Igal [Department of Biomedical Engineering, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208 (United States)

2008-10-01

A molecular theory of chemically modified electrodes is applied to study redox polyelectroyte modified electrodes. The molecular approach explicitly includes the size, shape, charge distribution, and conformations of all of the molecular species in the system as well as the chemical equilibria (redox and acid-base) and intermolecular interactions. An osmium pyridine-bipyridine complex covalently bound to poly(allyl-amine) backbone (PAH-Os) adsorbed onto mercapto-propane sulfonate (MPS) thiolated gold electrode is described. The potential and electrolyte composition dependent redox and nonredox capacitance can be calculated with the molecular theory in very good agreement with voltammetric experiments under reversible conditions without the use of freely adjustable parameter. Unlike existing phenomenological models the theory links the electrochemical behavior with the structure of the polymer layer. The theory predicts a highly inhomogeneous distribution of acid-base and redox states that strongly couples with the spatial arrangement of the molecular species in the nanometric redox film. (author)

Derivation of the chemical-equilibrium rate coefficient using scattering theory

Science.gov (United States)

Mickens, R. E.

1977-01-01

Scattering theory is applied to derive the equilibrium rate coefficient for a general homogeneous chemical reaction involving ideal gases. The reaction rate is expressed in terms of the product of a number of normalized momentum distribution functions, the product of the number of molecules with a given internal energy state, and the spin-averaged T-matrix elements. An expression for momentum distribution at equilibrium for an arbitrary molecule is presented, and the number of molecules with a given internal-energy state is represented by an expression which includes the partition function.

Theory of First Order Chemical Kinetics at the Critical Point of Solution.

Science.gov (United States)

Baird, James K; Lang, Joshua R

2017-10-26

Liquid mixtures, which have a phase diagram exhibiting a miscibility gap ending in a critical point of solution, have been used as solvents for chemical reactions. The reaction rate in the forward direction has often been observed to slow down as a function of temperature in the critical region. Theories based upon the Gibbs free energy of reaction as the driving force for chemical change have been invoked to explain this behavior. With the assumption that the reaction is proceeding under relaxation conditions, these theories expand the free energy in a Taylor series about the position of equilibrium. Since the free energy is zero at equilibrium, the leading term in the Taylor series is proportional to the first derivative of the free energy with respect to the extent of reaction. To analyze the critical behavior of this derivative, the theories exploit the principle of critical point isomorphism, which is thought to govern all critical phenomena. They find that the derivative goes to zero in the critical region, which accounts for the slowing down observed in the reaction rate. As has been pointed out, however, most experimental rate investigations have been carried out under irreversible conditions as opposed to relaxation conditions [Shen et al. J. Phys. Chem. A 2015, 119, 8784-8791]. Below, we consider a reaction governed by first order kinetics and invoke transition state theory to take into account the irreversible conditions. We express the apparent activation energy in terms of thermodynamic derivatives evaluated under standard conditions as well as the pseudoequilibrium conditions associated with the reactant and the activated complex. We show that these derivatives approach infinity in the critical region. The apparent activation energy follows this behavior, and its divergence accounts for the slowing down of the reaction rate.

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...

High resolution NMR theory and chemical applications

CERN Document Server

Becker, Edwin D

1999-01-01

High Resolution NMR provides a broad treatment of the principles and theory of nuclear magnetic resonance (NMR) as it is used in the chemical sciences. It is written at an "intermediate" level, with mathematics used to augment, rather than replace, clear verbal descriptions of the phenomena. The book is intended to allow a graduate student, advanced undergraduate, or researcher to understand NMR at a fundamental level, and to see illustrations of the applications of NMR to the determination of the structure of small organic molecules and macromolecules, including proteins. Emphasis is on the study of NMR in liquids, but the treatment also includes high resolution NMR in the solid state and the principles of NMR imaging and localized spectroscopy. Careful attention is given to developing and interrelating four approaches - steady state energy levels, the rotating vector picture, the density matrix, and the product operator formalism. The presentation is based on the assumption that the reader has an acquaintan...

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

global warming, acidification and nutrification. The studies focus on energy consumption including the emissions and impact categories related to energy. The chemical-related impact categories comprising ecotoxicity and human toxicity are not included at all or only to a limited degree. In this paper we...... include these chemical-related impact categories by making use of some of the newest knowledge about emissions from the production at the printing industry combined with knowledge about the composition of the printing materials used during the production of offset printed matter. This paper is based...... printed matter produced on a fictitious sheet feed offset printing industry in Europe has been identified and shown in Figure 1 (light bars). „Ï The effect of including the chemical related impact categories is substantial as shown in Figure 1, e.g. the importance of paper is reduced from 67% to 31...

Special theory on chemical engineering

International Nuclear Information System (INIS)

1987-06-01

This book give a special description about chemical engineering. The contents of this book are special technique for isolation on introduction and separation by membrane, biochemistry engineering, process system engineering, energy engineering, environment engineering, a high molecular new material, election material and research on surface property of catalyst. It has appendixes on history of transition on Korean chemical engineering text contents and history of the activity of Korea chemical engineering institute.

Toward a Theory of Legal Impact: Some Perspectives on Compliance. Discussion Papers #389-77.

Science.gov (United States)

Sosin, Michael

An important question to both social theory and policy is the impact of law on behavior. This question has received considerable empirical attention, but the need for a consistent theoretical approach is evident. In this paper a preliminary theory of legal impact is suggested, and one specific aspect of it is detailed. The paper points out that a…

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.

Calculation of liquid-liquid equilibrium of aqueous two-phase systems using a chemical-theory-based excess Gibbs energy model

Directory of Open Access Journals (Sweden)

Pessôa Filho P. A.

2004-01-01

Full Text Available Mixtures containing compounds that undergo hydrogen bonding show large deviations from ideal behavior. These deviations can be accounted for through chemical theory, according to which the formation of a hydrogen bond can be treated as a chemical reaction. This chemical equilibrium needs to be taken into account when applying stability criteria and carrying out phase equilibrium calculations. In this work, we illustrate the application of the stability criteria to establish the conditions under which a liquid-phase split may occur and the subsequent calculation of liquid-liquid equilibrium using a chemical-theory-modified Flory-Huggins equation to describe the non ideality of aqueous two-phase systems composed of poly(ethylene glycol and dextran. The model was found to be able to correlate ternary liquid-liquid diagrams reasonably well by simple adjustment of the polymer-polymer binary interaction parameter.

Contribution of chemical radiation research to the general theory of oxidation of organic substances

International Nuclear Information System (INIS)

Ladygin, B.Ya.; Saraev, V.V.; Revin, A.A.; Zimina, G.M.

1996-01-01

Paper studies mechanisms and main elementary stages of liquid-phase oxidation of organic compounds at thermal and radiation initiation of this reaction. The results of investigations into radiation and chemical conversion of organic compounds at presence of oxygen and without it are discussed on the ground of data obtained by means of pulse radiolysis and EPR-spectroscopy. The bach-Engler theory of slow oxidation of organic compounds with participation of peroxides used as intermediate compounds is shown to be proved essentially and to enjoy further development due to the conducted radiation and chemical investigations. 68 refs., 2 figs., 4 tabs

Relativistic quantum chemistry the fundamental theory of molecular science

CERN Document Server

Reiher, Markus

2014-01-01

Einstein proposed his theory of special relativity in 1905. For a long time it was believed that this theory has no significant impact on chemistry. This view changed in the 1970s when it was realized that (nonrelativistic) Schrödinger quantum mechanics yields results on molecular properties that depart significantly from experimental results. Especially when heavy elements are involved, these quantitative deviations can be so large that qualitative chemical reasoning and understanding is affected. For this to grasp the appropriate many-electron theory has rapidly evolved. Nowadays relativist

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

Impact of oil and related chemicals on the marine environment

International Nuclear Information System (INIS)

1993-01-01

This review updates a previous review entitled ''Impact of Oil on the Marine Environment''. It covers oil and individual hydrocarbons, used lubricating oils, chemical control agents for oil spills, and wastes from offshore petroleum operations. It considers all major knowledge generated since the mid-1970s. The review covers its topics comprehensively, from a consideration of the composition, sources and inputs of oil to its ecological and human health effects and its effects on man's use of the sea. The review addresses several key questions on the present levels of contamination, the impact of hydrocarbons and related chemicals on marine biota, the recovery potential of marine ecosystems exposed to these contaminants, the degree of protection required for marine ecosystems known to be vulnerable and sensitive, and recommended research and other actions to fill gaps in knowledge. The review describes the hazards of marine oil pollution and associated chemicals and wastes as they are understood currently, and clarifies the importance of reducing oil inputs in coastal and offshore waters. It assists in considering fundamental questions, asked by the public and decision-makers alike, such as: how much oil is entering our oceans, and how much harm is it doing? (author)

Impact parameter dynamics in quantum theory in large angle scattering

International Nuclear Information System (INIS)

Andriyanov, A.A.

1975-01-01

High energy behaviour of a free particle Green's function is studied for construction of the scattering amplitude. The main part of the Green's function is determined by eikonal scattering along the mean moment and by the total scattering along the transfered momentum. This ''impact'' approximation may be included as a first approximation in the iteration scheme for the scattering amplitude along the mean momentum, i.e. the ''impact'' perturbation theory. With the help of the ''impact'' approximation an expansion of the scattering amplitude in the impact parameter depending on interaction is obtained. These expansions are more correct than the eikonal expansions at large angle scattering. The results are illustrated grafically foe the exponential and the Yukawa potentials

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.

Impacts of thermal and chemical discharges to surface water

International Nuclear Information System (INIS)

Stober, Q.J.

1974-01-01

Various aspects of thermal and chemical discharges to surface water are outlined. The major impacts of nuclear power plants on aquatic resources are disruption during construction, intake of cooling water, discharge problems, and interactions with other water users. The following topics are included under the heading, assessment of aquatic ecology: identification of flora and fauna; abundance of aquatic organisms; species-environment relationships; and identification of pre-existing environmental stress. The following topics are included under the heading, environmental effects of plant operation: entrapment of fish by cooling water; passage of plankton through cooling system; discharge area and thermal plume; chemical effluents; and plant construction. (U.S.)

Bayesian analysis of systems with random chemical composition: renormalization-group approach to Dirichlet distributions and the statistical theory of dilution.

Science.gov (United States)

Vlad, Marcel Ovidiu; Tsuchiya, Masa; Oefner, Peter; Ross, John

2002-01-01

We investigate the statistical properties of systems with random chemical composition and try to obtain a theoretical derivation of the self-similar Dirichlet distribution, which is used empirically in molecular biology, environmental chemistry, and geochemistry. We consider a system made up of many chemical species and assume that the statistical distribution of the abundance of each chemical species in the system is the result of a succession of a variable number of random dilution events, which can be described by using the renormalization-group theory. A Bayesian approach is used for evaluating the probability density of the chemical composition of the system in terms of the probability densities of the abundances of the different chemical species. We show that for large cascades of dilution events, the probability density of the composition vector of the system is given by a self-similar probability density of the Dirichlet type. We also give an alternative formal derivation for the Dirichlet law based on the maximum entropy approach, by assuming that the average values of the chemical potentials of different species, expressed in terms of molar fractions, are constant. Although the maximum entropy approach leads formally to the Dirichlet distribution, it does not clarify the physical origin of the Dirichlet statistics and has serious limitations. The random theory of dilution provides a physical picture for the emergence of Dirichlet statistics and makes it possible to investigate its validity range. We discuss the implications of our theory in molecular biology, geochemistry, and environmental science.

Impacts of Dramatic Theory and Criticism on the Development of ...

African Journals Online (AJOL)

The paper discusses, periscopically, the paradigmatic impacts of critical theory and criticism on the development of drama and theatre through the ages; from the classical periods; through the medieval, the Renaissance, the Romantic, Neoclassical to the modern period of realism and naturalism. It alludes to how each of ...

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

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.…

Analysis of abused drugs by selected ion monitoring: quantitative comparison of electron impact and chemical ionization

International Nuclear Information System (INIS)

Foltz, R.L.; Knowlton, D.A.; Lin, D.C.K.; Fentiman, A.F. Jr.

1975-01-01

A comparison was made of the relative sensitivities of electron impact and chemical ionization when used for selected ion monitoring analysis of commonly abused drugs. For most of the drugs examined chemical ionization using ammonia as the reactant gas gave the largest single m/e ion current response per unit weight of sample. However, if maximum sensitivity is desired it is important to evaluate electron impact and chemical ionization with respect to both maximum response and degree of interference from background and endogenous materials

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.

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. © The Author(s) 2015.

Theory of steady-state plane tunneling-assisted impact ionization waves

International Nuclear Information System (INIS)

Kyuregyan, A. S.

2013-01-01

The effect of band-to-band and trap-assisted tunneling on the properties of steady-state plane ionization waves in p + -n-n + structures is theoretically analyzed. It is shown that such tunneling-assisted impact ionization waves do not differ in a qualitative sense from ordinary impact ionization waves propagating due to the avalanche multiplication of uniformly distributed seed electrons and holes. The quantitative differences of tunneling-assisted impact ionization waves from impact ionization waves are reduced to a slightly different relation between the wave velocity u and the maximum field strength E M at the front. It is shown that disregarding impact ionization does not exclude the possibility of the existence of tunneling-assisted ionization waves; however, their structure radically changes, and their velocity strongly decreases for the same E M . A comparison of the dependences u(E M ) for various ionization-wave types makes it possible to determine the conditions under which one of them is dominant. In conclusion, unresolved problems concerning the theory of tunneling-assisted impact ionization waves are discussed and the directions of further studies are outlined

Modified Sternglass theory for the emission of secondary electrons by fast-electron impact

International Nuclear Information System (INIS)

Suszcynsky, D.M.; Borovsky, J.E.

1992-01-01

The Sternglass theory [Sternglass, Phys. Rev. 108, 1 (1957)] for fast-ion-induced secondary-electron emission from metals has been modified to predict the secondary-electron yield from metals impacted by energetic (several keV to about 200 keV) electrons. The primary modification of the theory accounts for the contribution of the backscattered electrons to the production of secondary electrons based on a knowledge of the backscattered-electron energy distribution. The modified theory is in reasonable agreement with recent experimental data from gold targets in the 6--30-keV electron energy range

Impact and mitigation of stratospheric ozone depletion by chemical rockets

International Nuclear Information System (INIS)

Mcdonald, A.J.

1992-03-01

The American Institute of Aeronautics and Astronautics (AIAA) conducted a workshop in conjunction with the 1991 AIAA Joint Propulsion Conference in Sacramento, California, to assess the impact of chemical rocket propulsion on the environment. The workshop included recognized experts from the fields of atmospheric physics and chemistry, solid rocket propulsion, liquid rocket propulsion, government, and environmental agencies, and representatives from several responsible environmental organizations. The conclusion from this workshop relative to stratospheric ozone depletion was that neither solid nor liquid rocket launchers have a significant impact on stratospheric ozone depletion, and that there is no real significant difference between the two

Impact assessment procedures for sustainable development: A complexity theory perspective

International Nuclear Information System (INIS)

Nooteboom, Sibout

2007-01-01

The author assumes that effective Impact Assessment procedures should somehow contribute to sustainable development. There is no widely agreed framework for evaluating such effectiveness. The author suggests that complexity theories may offer criteria. The relevant question is 'do Impact Assessment Procedures contribute to the 'requisite variety' of a social system for it to deal with changing circumstances?' Requisite variety theoretically relates to the capability of a system to deal with changes in its environment. The author reconstructs how thinking about achieving sustainable development has developed in a sequence of discourses in The Netherlands since the 1970s. Each new discourse built on the previous ones, and is supposed to have added to 'requisite variety'. The author asserts that Impact Assessment procedures may be a necessary component in such sequences and derives possible criteria for effectiveness

Evaluating the impact of grade crossing safety factors through signal detection theory

Science.gov (United States)

2012-10-22

The purpose of this effort was to apply signal detection theory to descriptively model the impact : of five grade crossing safety factors to understand their effect on driver decision making. The : safety factors consisted of: improving commercial mo...

Cumulative Risk and Impact Modeling on Environmental Chemical and Social Stressors.

Science.gov (United States)

Huang, Hongtai; Wang, Aolin; Morello-Frosch, Rachel; Lam, Juleen; Sirota, Marina; Padula, Amy; Woodruff, Tracey J

2018-03-01

The goal of this review is to identify cumulative modeling methods used to evaluate combined effects of exposures to environmental chemicals and social stressors. The specific review question is: What are the existing quantitative methods used to examine the cumulative impacts of exposures to environmental chemical and social stressors on health? There has been an increase in literature that evaluates combined effects of exposures to environmental chemicals and social stressors on health using regression models; very few studies applied other data mining and machine learning techniques to this problem. The majority of studies we identified used regression models to evaluate combined effects of multiple environmental and social stressors. With proper study design and appropriate modeling assumptions, additional data mining methods may be useful to examine combined effects of environmental and social stressors.

The Impact of Refuse Dump sites on the Physico-chemical and ...

African Journals Online (AJOL)

The Impact of Refuse Dump sites on the Physico-chemical and Microbial Properties of ground Water in some selected areas. ... Journal of Agricultural Research and Development. Journal Home ... The pollution effect of refuse dumps on the quality of wells at Ojota, Lagos, Apete, Ibadan and Odopetu, Akure were studied.

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.

Impact of Mcgregor's X and Y Motivation Theory on the Job ...

African Journals Online (AJOL)

This study investigated the impact of McGregor's X and Y motivation theory in the job performance of staff in Ebonyi State University, Abakaliki. The design was a descriptive survey. The population was 2632 and a sample of 100 was randomly selected. Two research questions were formulated to guide the study.

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.

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

International Nuclear Information System (INIS)

Pope, Jenny; Bond, Alan; Morrison-Saunders, Angus; Retief, Francois

2013-01-01

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

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

Neutral theory of chemical reaction networks

International Nuclear Information System (INIS)

Lee, Sang Hoon; Holme, Petter; Minnhagen, Petter; Bernhardsson, Sebastian; Kim, Beom Jun

2012-01-01

To what extent do the characteristic features of a chemical reaction network reflect its purpose and function? In general, one argues that correlations between specific features and specific functions are key to understanding a complex structure. However, specific features may sometimes be neutral and uncorrelated with any system-specific purpose, function or causal chain. Such neutral features are caused by chance and randomness. Here we compare two classes of chemical networks: one that has been subjected to biological evolution (the chemical reaction network of metabolism in living cells) and one that has not (the atmospheric planetary chemical reaction networks). Their degree distributions are shown to share the very same neutral system-independent features. The shape of the broad distributions is to a large extent controlled by a single parameter, the network size. From this perspective, there is little difference between atmospheric and metabolic networks; they are just different sizes of the same random assembling network. In other words, the shape of the degree distribution is a neutral characteristic feature and has no functional or evolutionary implications in itself; it is not a matter of life and death. (paper)

Differential item functioning magnitude and impact measures from item response theory models.

Science.gov (United States)

Kleinman, Marjorie; Teresi, Jeanne A

2016-01-01

Measures of magnitude and impact of differential item functioning (DIF) at the item and scale level, respectively are presented and reviewed in this paper. Most measures are based on item response theory models. Magnitude refers to item level effect sizes, whereas impact refers to differences between groups at the scale score level. Reviewed are magnitude measures based on group differences in the expected item scores and impact measures based on differences in the expected scale scores. The similarities among these indices are demonstrated. Various software packages are described that provide magnitude and impact measures, and new software presented that computes all of the available statistics conveniently in one program with explanations of their relationships to one another.

Spectral Theory for Schrodinger Operators with delta-Interactions Supported on Curves in R-3

Czech Academy of Sciences Publication Activity Database

Behrndt, J.; Frank, R. L.; Kuhn, C.; Lotoreichik, Vladimir; Rohleder, J.

2017-01-01

Roč. 18, č. 4 (2017), s. 1305-1347 ISSN 1424-0637 R&D Projects: GA ČR(CZ) GA14-06818S Institutional support: RVO:61389005 Keywords : spectral theory * scattering theory * self-adjoint Schrodinger operators Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 1.599, year: 2016

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.

Development and application of Darwin X-ray diffraction theory for structure and chemical composition determination in multilayered crystals

International Nuclear Information System (INIS)

Wojcik, M.; Gaca, J.; Turos, A.; Strupinski, W.

2000-01-01

The method of investigation of the chemical composition for quaternary heterostructures has been developed. To this end X-ray high resolution diffractometry and RBS methods were applied. This method consists in finding a best fit between experimental diffraction pattern and theoretical one calculated, employing Darwin dynamical diffraction theory for a given model of heterostructure. This procedure was applied to determine the chemical profile in the growth direction for InGaAsP/InP superlattices that were grown by MOCVD technology on 001 InP substrate. The relations between the chemical composition of In x Ga 1-x As y P 1-y layer, its lattice parameter, optoelectronic properties and growth conditions were found. (author)

Stability of biogenic metal(loid) nanomaterials related to the colloidal stabilization theory of chemical nanostructures.

Science.gov (United States)

Piacenza, Elena; Presentato, Alessandro; Turner, Raymond J

2018-02-25

In the last 15 years, the exploitation of biological systems (i.e. plants, bacteria, mycelial fungi, yeasts, and algae) to produce metal(loid) (Me)-based nanomaterials has been evaluated as eco-friendly and a cost-effective alternative to the chemical synthesis processes. Although the biological mechanisms of biogenic Me-nanomaterial (Bio-Me-nanomaterials) production are not yet completely elucidated, a key advantage of such bio-nanostructures over those chemically synthesized is related to their natural thermodynamic stability, with several studies ascribed to the presence of an organic layer surrounding these Bio-Me-nanostructures. Different macromolecules (e.g. proteins, peptides, lipids, DNA, and polysaccharides) or secondary metabolites (e.g. flavonoids, terpenoids, glycosides, organic acids, and alkaloids) naturally produced by organisms have been indicated as main contributors to the stabilization of Bio-Me-nanostructures. Nevertheless, the chemical-physical mechanisms behind the ability of these molecules in providing stability to Bio-Me-nanomaterials are unknown. In this context, transposing the stabilization theory of chemically synthesized Me-nanomaterials (Ch-Me-nanomaterials) to biogenic materials can be used towards a better comprehension of macromolecules and secondary metabolites role as stabilizing agents of Bio-Me-nanomaterials. According to this theory, nanomaterials are generally featured by high thermodynamic instability in suspension, due to their high surface area and surface energy. This feature leads to the necessity to stabilize chemical nanostructures, even during or directly after their synthesis, through the development of (i) electrostatic, (ii) steric, or (iii) electrosteric interactions occurring between molecules and nanomaterials in suspension. Based on these three mechanisms, this review is focused on parallels between the stabilization of biogenic or chemical nanomaterials, suggesting which chemical-physical mechanisms may be

Stochastic theory of nonequilibrium steady states. Part II: Applications in chemical biophysics

International Nuclear Information System (INIS)

Ge Hao; Qian Min; Qian Hong

2012-01-01

The mathematical theory of nonequilibrium steady state (NESS) has a natural application in open biochemical systems which have sustained source(s) and sink(s) in terms of a difference in their chemical potentials. After a brief introduction in Section , in Part II of this review, we present the widely studied biochemical enzyme kinetics, the workhorse of biochemical dynamic modeling, in terms of the theory of NESS (Section ). We then show that several phenomena in enzyme kinetics, including a newly discovered activation–inhibition switching (Section ) and the well-known non-Michaelis–Menten-cooperativity (Section ) and kinetic proofreading (Section ), are all consequences of the NESS of driven biochemical systems with associated cycle fluxes. Section is focused on nonlinear and nonequilibrium systems of biochemical reactions. We use the phosphorylation–dephosphorylation cycle (PdPC), one of the most important biochemical signaling networks, as an example (Section ). It starts with a brief introduction of the Delbrück–Gillespie process approach to mesoscopic biochemical kinetics (Sections ). We shall discuss the zeroth-order ultrasensitivity of PdPC in terms of a new concept — the temporal cooperativity (Sections ), as well as PdPC with feedback which leads to biochemical nonlinear bistability (Section ). Also, both are nonequilibrium phenomena. PdPC with a nonlinear feedback is kinetically isomorphic to a self-regulating gene expression network, hence the theory of NESS discussed here could have wide applications to many other biochemical systems.

Theory of electron-impact ionization of atoms

International Nuclear Information System (INIS)

Kadyrov, A.S.; Stelbovics, A.T.; Bray, I.; Mukhamedzhanov, A.M.

2004-01-01

The existing formulations of electron-impact ionization of a hydrogenic target suffer from a number of formal problems including an ambiguous and phase-divergent definition of the ionization amplitude. An alternative formulation of the theory is given. An integral representation for the ionization amplitude which is free of ambiguity and divergence problems is derived and is shown to have four alternative, but equivalent, forms well suited for practical calculations. The extension to amplitudes of all possible scattering processes taking place in an arbitrary three-body system follows. A well-defined conventional post form of the breakup amplitude valid for arbitrary potentials including the long-range Coulomb interaction is given. Practical approaches are based on partial-wave expansions, so the formulation is also recast in terms of partial waves and partial-wave expansions of the asymptotic wave functions are presented. In particular, expansions of the asymptotic forms of the total scattering wave function, developed from both the initial and the final state, for electron-impact ionization of hydrogen are given. Finally, the utility of the present formulation is demonstrated on some well-known model problems

Evaluation of environmental impacts during chemical mechanical polishing (CMP) for sustainable manufacturing

Energy Technology Data Exchange (ETDEWEB)

Lee, Hyun Seop; Park, Sun Joon; Jeong, Hae Do [Pusan National University, Busan (Korea, Republic of)

2013-02-15

Reducing energy consumption has become a critical issue in manufacturing. The semiconductor industry in particular is confronted with environmental regulations on pollution associated with electric energy, chemical, and ultrapure water (UPW) consumptions. This paper presents the results of an evaluation of the environmental impacts during chemical mechanical polishing (CMP), a key process for planarization of dielectrics and metal films in ultra-large-scale integrated circuits. The steps in the CMP process are idling, conditioning, wetting, wafer loading/unloading, head dropping, polishing, and rinsing. The electric energy, CMP slurry, and UPW consumptions associated with the process and their impacts on global warming are evaluated from an environmental standpoint. The estimates of electric energy, slurry, and UPW consumptions as well as the associated greenhouse gas emissions presented in this paper will provide a technical aid for reducing the environmental burden associated with electricity consumption during the CMP process.

Theory study of global density influence and soils chemical composition at neutron probes response

International Nuclear Information System (INIS)

Crispino, M.L.

1980-06-01

Three energy group diffusion theory is applied to calculate the thermal neutron flux through a soil-water mixture at the neutron source. The soils studies are taken from two horizons of different composition, of a representative soil of the Litoral-Mata Zone of Pernambuco State. The thermal flux is obtained taking into consideration increasing values of the water volume percent, H, and the bulk density of the soil. The cross-sections of the mixture are calculated from the chemical composition of the soils. (author)

A coupled theory for chemically active and deformable solids with mass diffusion and heat conduction

Science.gov (United States)

Zhang, Xiaolong; Zhong, Zheng

2017-10-01

To analyse the frequently encountered thermo-chemo-mechanical problems in chemically active material applications, we develop a thermodynamically-consistent continuum theory of coupled deformation, mass diffusion, heat conduction and chemical reaction. Basic balance equations of force, mass and energy are presented at first, and then fully coupled constitutive laws interpreting multi-field interactions and evolving equations governing irreversible fluxes are constructed according to the energy dissipation inequality and the chemical kinetics. To consider the essential distinction between mass diffusion and chemical reactions in affecting free energy and dissipations of a highly coupled system, we regard both the concentrations of diffusive species and the extent of reaction as independent state variables. This new formulation then distinguishes between the energy contribution from the diffusive species entering the solid and that from the subsequent chemical reactions occurring among these species and the host solid, which not only interact with stresses or strains in different manners and on different time scales, but also induce different variations of solid microstructures and material properties. Taking advantage of this new description, we further establish a specialized isothermal model to predict precisely the transient chemo-mechanical response of a swelling solid with a proposed volumetric constraint that accounts for material incompressibility. Coupled kinetics is incorporated to capture the volumetric swelling of the solid caused by imbibition of external species and the simultaneous dilation arised from chemical reactions between the diffusing species and the solid. The model is then exemplified with two numerical examples of transient swelling accompanied by chemical reaction. Various ratios of characteristic times of diffusion and chemical reaction are taken into account to shed light on the dependency on kinetic time scales of evolution patterns for

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.

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...

A transformation theory of stochastic evolution in Red Moon methodology to time evolution of chemical reaction process in the full atomistic system.

Science.gov (United States)

Suzuki, Yuichi; Nagaoka, Masataka

2017-05-28

Atomistic information of a whole chemical reaction system, e.g., instantaneous microscopic molecular structures and orientations, offers important and deeper insight into clearly understanding unknown chemical phenomena. In accordance with the progress of a number of simultaneous chemical reactions, the Red Moon method (a hybrid Monte Carlo/molecular dynamics reaction method) is capable of simulating atomistically the chemical reaction process from an initial state to the final one of complex chemical reaction systems. In the present study, we have proposed a transformation theory to interpret the chemical reaction process of the Red Moon methodology as the time evolution process in harmony with the chemical kinetics. For the demonstration of the theory, we have chosen the gas reaction system in which the reversible second-order reaction H 2 + I 2  ⇌ 2HI occurs. First, the chemical reaction process was simulated from the initial configurational arrangement containing a number of H 2 and I 2 molecules, each at 300 K, 500 K, and 700 K. To reproduce the chemical equilibrium for the system, the collision frequencies for the reactions were taken into consideration in the theoretical treatment. As a result, the calculated equilibrium concentrations [H 2 ] eq and equilibrium constants K eq at all the temperatures were in good agreement with their corresponding experimental values. Further, we applied the theoretical treatment for the time transformation to the system and have shown that the calculated half-life τ's of [H 2 ] reproduce very well the analytical ones at all the temperatures. It is, therefore, concluded that the application of the present theoretical treatment with the Red Moon method makes it possible to analyze reasonably the time evolution of complex chemical reaction systems to chemical equilibrium at the atomistic level.

Environmental impact of industrial sludge stabilization/solidification products: chemical or ecotoxicological hazard evaluation?

Science.gov (United States)

Silva, Marcos A R; Testolin, Renan C; Godinho-Castro, Alcione P; Corrêa, Albertina X R; Radetski, Claudemir M

2011-09-15

Nowadays, the classification of industrial solid wastes is not based on risk analysis, thus the aim of this study was to compare the toxicity classifications based on the chemical and ecotoxicological characterization of four industrial sludges submitted to a two-step stabilization/solidification (S/S) processes. To classify S/S products as hazardous or non-hazardous, values cited in Brazilian chemical waste regulations were adopted and compared to the results obtained with a battery of biotests (bacteria, alga and daphnids) which were carried out with soluble and leaching fractions. In some cases the hazardous potential of industrial sludge was underestimated, since the S/S products obtained from the metal-mechanics and automotive sludges were chemically classified as non-hazardous (but non-inert) when the ecotoxicity tests showed toxicity values for leaching and soluble fractions. In other cases, the environmental impact was overestimated, since the S/S products of the textile sludges were chemically classified as non-inert (but non-hazardous) while ecotoxicity tests did not reveal any effects on bacteria, daphnids and algae. From the results of the chemical and ecotoxicological analyses we concluded that: (i) current regulations related to solid waste classification based on leachability and solubility tests do not ensure reliable results with respect to environmental protection; (ii) the two-step process was very effective in terms of metal immobilization, even at higher metal-concentrations. Considering that S/S products will be subject to environmental conditions, it is of great interest to test the ecotoxicity potential of the contaminants release from these products with a view to avoiding environmental impact given the unreliability of ecotoxicological estimations originating from chemical analysis. Copyright © 2011 Elsevier B.V. All rights reserved.

Integrated assessment of chemical stressors and ecological impact in mixed land use stream systems

DEFF Research Database (Denmark)

Sonne, Anne Thobo

activities, including contaminated sites. To determine potential impacts, the chemical quality of both organic (i.e. pharmaceuticals, gasoline constituents, chlorinated solvents, and pesticides) and inorganic (i.e. metals, general water chemistry and macroions) compounds was assessed in all three stream...... multiple compounds (i.e. organic and inorganic chemical stressors) and stream compartments to locate key sources and risk drivers. The approaches and findings in this thesis could truly be helpful for management and future remediation of mixed land use stream systems....... of the different stream compartments thus comprises both temporal and spatial variation. Despite the growing understanding of the complexity, approaches for a holistic risk assessment of the potential impacts in the three stream compartments of a mixed land use stream system are still missing. To investigate...

Cognitive Load and Self-Determination Theories Applied to E-Learning : Impact on Students' Participation and Academic Performance

NARCIS (Netherlands)

de Araujo Guerra Grangeia, Tiago; de Jorge, Bruno; Franci, Daniel; Martins Santos, Thiago; Vellutini Setubal, Maria Silvia; Schweller, Marcelo; de Carvalho-Filho, Marco Antonio

2016-01-01

BACKGROUND: Emergency clerkships expose students to a stressful environment that require multiple tasks, which may have a direct impact on cognitive load and motivation for learning. To address this challenge, Cognitive Load Theory and Self Determination Theory provided the conceptual frameworks to

Impact of chemical polishing on surface roughness and dimensional quality of electron beam melting process (EBM) parts

Science.gov (United States)

Dolimont, Adrien; Rivière-Lorphèvre, Edouard; Ducobu, François; Backaert, Stéphane

2018-05-01

Additive manufacturing is growing faster and faster. This leads us to study the functionalization of the parts that are produced by these processes. Electron Beam melting (EBM) is one of these technologies. It is a powder based additive manufacturing (AM) method. With this process, it is possible to manufacture high-density metal parts with complex topology. One of the big problems with these technologies is the surface finish. To improve the quality of the surface, some finishing operations are needed. In this study, the focus is set on chemical polishing. The goal is to determine how the chemical etching impacts the dimensional accuracy and the surface roughness of EBM parts. To this end, an experimental campaign was carried out on the most widely used material in EBM, Ti6Al4V. Different exposure times were tested. The impact of these times on surface quality was evaluated. To help predicting the excess thickness to be provided, the dimensional impact of chemical polishing on EBM parts was estimated. 15 parts were measured before and after chemical machining. The improvement of surface quality was also evaluated after each treatment.

Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

Science.gov (United States)

Abdelsalam, Hazem; Elhaes, Hanan; Ibrahim, Medhat A.

2018-03-01

The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the total dipole can be increased, decreased, or eliminated.

Assessment of the impact of the European CO2 emissions trading scheme on the Portuguese chemical industry

International Nuclear Information System (INIS)

Tomas, R.A.F.; Ramoa Ribeiro, F.; Santos, V.M.S.; Gomes, J.F.P.; Bordado, J.C.M.

2010-01-01

This paper describes an assessment of the impact of the enforcement of the European carbon dioxide (CO 2 ) emissions trading scheme on the Portuguese chemical industry, based on cost structure, CO 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 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.

The Lack of Chemical Equilibrium does not Preclude the Use of the Classical Nucleation Theory in Circumstellar Outflows

Science.gov (United States)

Paquette, John A.; Nuth, Joseph A., III

2011-01-01

Classical nucleation theory has been used in models of dust nucleation in circumstellar outflows around oxygen-rich asymptotic giant branch stars. One objection to the application of classical nucleation theory (CNT) to astrophysical systems of this sort is that an equilibrium distribution of clusters (assumed by CNT) is unlikely to exist in such conditions due to a low collision rate of condensable species. A model of silicate grain nucleation and growth was modified to evaluate the effect of a nucleation flux orders of magnitUde below the equilibrium value. The results show that a lack of chemical equilibrium has only a small effect on the ultimate grain distribution.

Modelling of simultaneous mass and heat transfer with chemical reaction using the Maxwell-Stefan theory II. Non-isothermal study

NARCIS (Netherlands)

Frank, M.J.W.; Kuipers, J.A.M.; Krishna, R.; van Swaaij, W.P.M.

1995-01-01

In Part I a general applicable model has been developed which calculates mass and heat transfer fluxes through a vapour/gas-liquid interface in case a reversible chemical reaction with associated heat effect takes place in the liquid phase. In this model the Maxwell-Stefan theory has been used to

Saving Lives at Birth; development of a retrospective theory of change, impact framework and prioritised metrics.

Science.gov (United States)

Lalli, Marek; Ruysen, Harriet; Blencowe, Hannah; Yee, Kristen; Clune, Karen; DeSilva, Mary; Leffler, Marissa; Hillman, Emily; El-Noush, Haitham; Mulligan, Jo; Murray, Jeffrey C; Silver, Karlee; Lawn, Joy E

2018-01-29

Grand Challenges for international health and development initiatives have received substantial funding to tackle unsolved problems; however, evidence of their effectiveness in achieving change is lacking. A theory of change may provide a useful tool to track progress towards desired outcomes. The Saving Lives at Birth partnership aims to address inequities in maternal-newborn survival through the provision of strategic investments for the development, testing and transition-to-scale of ground-breaking prevention and treatment approaches with the potential to leapfrog conventional healthcare approaches in low resource settings. We aimed to develop a theory of change and impact framework with prioritised metrics to map the initiative's contribution towards overall goals, and to measure progress towards improved outcomes around the time of birth. A theory of change and impact framework was developed retrospectively, drawing on expertise across the partnership and stakeholders. This included a document and literature review, and wide consultation, with feedback from stakeholders at all stages. Possible indicators were reviewed from global maternal-newborn health-related partner initiatives, priority indicator lists, and project indicators from current innovators. These indicators were scored across five domains to prioritise those most relevant and feasible for Saving Lives at Birth. These results informed the identification of the prioritised metrics for the initiative. The pathway to scale through Saving Lives at Birth is articulated through a theory of change and impact framework, which also highlight the roles of different actors involved in the programme. A prioritised metrics toolkit, including ten core impact indicators and five additional process indicators, complement the theory of change. The retrospective nature of this development enabled structured reflection of the program mechanics, allowing for inclusion of learning from the first four rounds of the

Molecular and multiscale modeling: review on the theories and applications in chemical engineering

International Nuclear Information System (INIS)

Morales M, Giovanni; Martinez R, Ramiro

2010-01-01

We call molecular modeling to the application of suitable laws in the analysis of phenomena occurred at scales less than those accounted for by the macroscopic world. Such different scales (including micro-, meso- and macro scales), can be linked and integrated in order to improve understanding and predictions of complex physical chemistry phenomena, thus originating a global or multi scale analysis. A considerable amount of chemical engineering phenomena are complex due to the interrelation among these different realms of length and time. Multi scale modeling rises as an alternative for an outstanding mathematical and conceptual representation of such phenomena. This adequate representation may help to design and optimize chemical and petrochemical processes from a microscopic point of view. Herein we present a brief introduction to both molecular and multi scale modeling methods. We also comment and examine opportunities for applying the different levels of modeling to the analysis of industrial problems. The fundamental mathematical machinery of the molecular modelling theories is presented in order to motivate the study of these new engineering tools. Finally, we show a classification of different strategies for applying multilevel analysis, illustrating various examples of each methodology.

Characterization of milk proteins-lutein complexes and the impact on lutein chemical stability.

Science.gov (United States)

Yi, Jiang; Fan, Yuting; Yokoyama, Wallace; Zhang, Yuzhu; Zhao, Liqing

2016-06-01

In this study, the interaction of WPI (whey protein isolate) and SC (sodium caseinate) with hydrophobic lutein was investigated through UV-vis spectroscopy and circular dichroism (CD) as well as fluorescence. The effects on lutein's chemical stability were also examined. The decrease of turbidity of lutein suggested that lutein's aqueous solubility was improved after binding with milk proteins. CD analysis indicated lutein had little impact on the secondary structures of both proteins. Different preparation methods have significant impacts on the binding constant. Fluorescence results indicated that WPI and SC interact with lutein by hydrophobic contacts. Milk proteins have protective effects on lutein against oxidation and decomposition, and SC showed better capability in protecting lutein from oxidation than WPI during 16 days storage. The lutein's chemical stability was increased with increasing of proteins concentration. The results indicated that milk proteins may act as effective carriers for lipophilic nutraceuticals. Copyright © 2016 Elsevier Ltd. All rights reserved.

Impact of chemical peeling combined with negative pressure on human skin.

Science.gov (United States)

Kim, S J; Kang, I J; Shin, M K; Jeong, K H; Baek, J H; Koh, J S; Lee, S J

2016-10-01

In vivo changes in skin barrier function after chemical peeling with alpha hydroxyacids (AHAs) have been previously reported. However, the additional effects of physical treatment with chemical agents on skin barrier function have not been adequately studied. This study measured the degree of acute skin damage and the time required for skin barrier repair using non-invasive bioengineering methods in vivo with human skin to investigate the additional effect of a 4% AHA chemical jet accelerated at supersonic velocities. Thirteen female subjects (average age: 29.54 ± 4.86 years) participated in this study. The faces of the subjects were divided into half according to the block randomization design and were then assigned to receive AHA peeling alone or AHA peeling combined with pneumatic pressure on each side of the face. Transepidermal water loss (TEWL), skin colour and skin blood flow were evaluated at baseline and at 30 min, 2, 5 and 7 days after treatment. The TEWL and skin blood flow were significantly increased after 30 min in chemodermabrasion compared with chemical peeling alone (P peeling alone (P < 0.05). Chemodermabrasion can temporarily impair skin barriers, but it is estimated that it can enhance the skin barrier function after 7 days compared to the use of a chemical agent alone. In addition, chemodermabrasion has a more effective impact in the dermis and relatively preserves the skin barrier. © 2016 Society of Cosmetic Scientists and the Société Française de Cosmétologie.

Chemical defences against herbivores

DEFF Research Database (Denmark)

Pavia, Henrik; Baumgartner, Finn; Cervin, Gunnar

2012-01-01

This chapter focuses on the recent and emerging research involving chemical defences against herbivory in aquatic primary producers. It provides an overview of plant chemical defence theories and highlights recent research on aquatic primary producers addressing a number of aspects...... of these theories, concluding with new chemical approaches to tackle the questions and suggestions for future research directions. It explains that aquatic primary producers are a taxonomically and functionally diverse group of organisms that includes macroalgae, microalgae, and vascular plants. It also states...... that despite the fact that aquatic primary producers constitute a large and diverse group of organisms that vary in their evolutionary histories, selection for chemical defences to resist or reduce grazing are commonplace across the phylogenetic boundaries....

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

International Nuclear Information System (INIS)

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

2015-01-01

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

Environmental Product Development Combining the Life Cycle Perspective with Chemical Hazard Information

DEFF Research Database (Denmark)

Askham, Cecilia

in the design or redesign process. This thesis concerns marrying the life cycle perspective with chemical hazard information, in order to advance the practice of environmental product development, and hence takes further steps towards sustainable development. The need to consider the full value chain...... for the life cycle of products meant that systems theory and systems engineering principles were important in this work. Life cycle assessment methodology was important for assessing environmental impacts for case products. The new European regulation for chemicals (REACH) provided the main driver......Concerns regarding the short- and long-term detrimental effects of chemicals on human health and ecosystems have made the minimisation of chemical hazards a vitally important issue. If sustainable development is to be achieved, environmental efficient products (and product life cycles...

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...

Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory

International Nuclear Information System (INIS)

Korlyukov, Alexander A; Antipin, Mikhail Yu

2012-01-01

The review generalizes the results of structural studies of crystals of organic and organometallic compounds by modern quantum chemical calculations within the framework of the density functional theory reported in the last decade. Features of the software for such calculations are discussed. Examples of the use of quantum chemical calculations for the studies of the electronic structure, spectroscopic and other physicochemical properties of molecular crystals are presented. The bibliography includes 223 references.

Impacts of the mixing state and chemical composition on the cloud condensation nuclei (CCN) activity in Beijing during winter, 2016

Science.gov (United States)

Ren, J.; Zhang, F.

2017-12-01

Abstract.Understanding aerosol chemical composition and mixing state on CCN activity in polluted urban area is crucial to determine NCCN accurately and thus to quantify aerosol indirect effects. Aerosol hrgroscopicity, size-resolved cloud condensation nuclei (CCN) concentration and chemical composition are measured under polluted and background conditions in Beijing based on the Air Pollution and Human Health (APHH) field campaign in winter 2016. The CCN number concentration (NCCN) is predicted by using κ-Köhler theory from the PNSD and five simplified of the mixing state and chemical composition. The assumption of EIS (sulfate, nitrate and SOA internally mixed, and POA and BC externally mixed with size-resolved chemical composition) shows the best closure to predict NCCN with the ratio of predicted to measured NCCN of 0.96-1.12 both in POL and BG conditions. Under BG conditions, IB (internal mixture with bulk chemical composition) scheme achieves the best CCN closure during any periods of a day. In polluted days, EIS and IS (internal mixture with size-resolved chemical composition) scheme may achieve better closure than IB scheme due to the heterogeneity in particles composition across different size. ES (external mixture with size-resolved chemical composition) and EB (external mixture with bulk chemical composition) scheme markedly underestimate the NCCN with the ratio of predicted to measured NCCN of 0.6-0.8. In addition, we note that assumptions of size-resolved composition (IS or ES) show very limited promotes by comparing with the assumptions of bulk composition (IB or EB), furthermore, the prediction becomes worse by using size-resolved assumption in clean days. The predicted NCCN during eve-rush periods shows the most sensitivity to the five different assumptions, with ratios of the predicted and measured NCCN ranging from 0.5 to 1.4, reflecting great impacts from evening traffic and cooking sources. The result from the sensitivity examination of predict

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)

Super string field theory and the Wess-Zumino-Witten action

Czech Academy of Sciences Publication Activity Database

Erler, Theodore

2017-01-01

Roč. 2017, č. 10 (2017), s. 1-63, č. článku 057. ISSN 1029-8479 R&D Projects: GA MŠk EF15_003/0000437 Institutional support: RVO:68378271 Keywords : string field theory * superstrings and heterotic strings Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 6.063, year: 2016

Life cycle impact assessment modeling for particulate matter: A new approach based on physico-chemical particle properties.

Science.gov (United States)

Notter, Dominic A

2015-09-01

Particulate matter (PM) causes severe damage to human health globally. Airborne PM is a mixture of solid and liquid droplets suspended in air. It consists of organic and inorganic components, and the particles of concern range in size from a few nanometers to approximately 10μm. The complexity of PM is considered to be the reason for the poor understanding of PM and may also be the reason why PM in environmental impact assessment is poorly defined. Currently, life cycle impact assessment is unable to differentiate highly toxic soot particles from relatively harmless sea salt. The aim of this article is to present a new impact assessment for PM where the impact of PM is modeled based on particle physico-chemical properties. With the new method, 2781 characterization factors that account for particle mass, particle number concentration, particle size, chemical composition and solubility were calculated. Because particle sizes vary over four orders of magnitudes, a sound assessment of PM requires that the exposure model includes deposition of particles in the lungs and that the fate model includes coagulation as a removal mechanism for ultrafine particles. The effects model combines effects from particle size, solubility and chemical composition. The first results from case studies suggest that PM that stems from emissions generally assumed to be highly toxic (e.g. biomass combustion and fossil fuel combustion) might lead to results that are similar compared with an assessment of PM using established methods. However, if harmless PM emissions are emitted, established methods enormously overestimate the damage. The new impact assessment allows a high resolution of the damage allocatable to different size fractions or chemical components. This feature supports a more efficient optimization of processes and products when combating air pollution. Copyright © 2015 Elsevier Ltd. All rights reserved.

Assessment of impacts at the advanced test reactor as a result of chemical releases at the Idaho Chemical Processing Plant

International Nuclear Information System (INIS)

Rood, A.S.

1991-02-01

This report provides an assessment of potential impacts at the Advanced Test Reactor Facility (ATR) resulting from accidental chemical spill at the Idaho Chemical Processing Plant (ICPP). Spills postulated to occur at the Lincoln Blvd turnoff to ICPP were also evaluated. Peak and time weighted average concentrations were calculated for receptors at the ATR facility and the Test Reactor Area guard station at a height above ground level of 1.0 m. Calculated concentrations were then compared to the 15 minute averaged Threshold Limit Value - Short Term Exposure Limit (TLV-STEL) and the 30 minute averaged Immediately Dangerous to Life and Health (IDLH) limit. Several different methodologies were used to estimate source strength and dispersion. Fifteen minute time weighted averaged concentrations of hydrofluoric acid and anhydrous ammonia exceeded TLV-STEL values for the cases considered. The IDLH value for these chemicals was not exceeded. Calculated concentrations of ammonium hydroxide, hexone, nitric acid, propane, gasoline, chlorine and liquid nitrogen were all below the TLV-STEL value

The impact of infield biomass burning on PM levels and its chemical composition.

Science.gov (United States)

Dambruoso, P; de Gennaro, G; Di Gilio, A; Palmisani, J; Tutino, M

2014-12-01

In the South of Italy, it is common for farmers to burn pruning waste from olive trees in spring. In order to evaluate the impact of the biomass burning source on the physical and chemical characteristics of the particulate matter (PM) emitted by these fires, a PM monitoring campaign was carried out in an olive grove. Daily PM10 samples were collected for 1 week, when there were no open fires, and when biomass was being burned, and at two different distances from the fires. Moreover, an optical particle counter and a polycyclic aromatic hydrocarbon (PAH) analyzer were used to measure the high time-resolved dimensional distribution of particles emitted and total PAHs concentrations, respectively. Chemical analysis of PM10 samples identified organic and inorganic components such as PAHs, ions, elements, and carbonaceous fractions (OC, EC). Analysis of the collected data showed the usefulness of organic and inorganic tracer species and of PAH diagnostic ratios for interpreting the impact of biomass fires on PM levels and on its chemical composition. Finally, high time-resolved monitoring of particle numbers and PAH concentrations was performed before, during, and after biomass burning, and these concentrations were seen to be very dependent on factors such as weather conditions, combustion efficiency, and temperature (smoldering versus flaming conditions), and moisture content of the wood burned.

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

International Nuclear Information System (INIS)

Peters, Junenette L.; Patricia Fabian, M.; Levy, Jonathan I.

2014-01-01

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. �

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. �

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. Copyright © 2016 Elsevier B.V. All rights reserved.

Kinetics of chemical reactions initiated by hot atoms

International Nuclear Information System (INIS)

Firsova, L.P.

1977-01-01

Modern ideas about kinetics of chemical reactions of hot atoms are generalized. The main points of the phenomenological theories (''kinetic theory'' of Wolfgang-Estrup hot reactions and the theory of ''reactions integral probability'' of Porter) are given. Physico-chemical models of elastic and non-elastic collisions are considered which are used in solving Boltzmann integro-differential equations and stochastic equations in the Porter theory. The principal formulas are given describing probabilities or yields of chemical reactions, initiated with hot atoms, depending on the distribution functions of hot particles with respect to energy. Briefly described are the techniques and the results of applying the phenomenological theories for interpretation of the experimental data obtained during nuclear reactions with hot atoms, photochemical investigations, etc. 96 references are given

Density functional theory study of chemical sensing on surfaces of single-layer MoS2 and graphene

International Nuclear Information System (INIS)

Mehmood, F.; Pachter, R.

2014-01-01

In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS 2 and graphene, considering the adsorption of the chemical compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, and 1,5-dicholoropentane. Physisorption of the adsorbates on free-standing surfaces was analyzed in detail for optimized material structures, considering various possible adsorption sites. Similar adsorption characteristics for the two surface types were demonstrated, where inclusion of a correction to the DFT functional for London dispersion was shown to be important to capture interactions at the interface of molecular adsorbate and surface. Charge transfer analyses for adsorbed free-standing surfaces generally demonstrated very small effects. However, charge transfer upon inclusion of the underlying SiO 2 substrate rationalized experimental observations for some of the adsorbates considered. A larger intrinsic response for the electron-donor triethylamine adsorbed on MoS 2 as compared to graphene was demonstrated, which may assist in devising chemical sensors for improved sensitivity

Systematic Proteomic Approach to Characterize the Impacts of Chemical Interactions on Protein and Cytotoxicity Responses to Metal Mixture Exposures

Science.gov (United States)

Chemical interactions have posed a big challenge in toxicity characterization and human health risk assessment of environmental mixtures. To characterize the impacts of chemical interactions on protein and cytotoxicity responses to environmental mixtures, we established a systems...

Optimal execution with price impact under Cumulative Prospect Theory

Science.gov (United States)

Zhao, Jingdong; Zhu, Hongliang; Li, Xindan

2018-01-01

Optimal execution of a stock (or portfolio) has been widely studied in academia and in practice over the past decade, and minimizing transaction costs is a critical point. However, few researchers consider the psychological factors for the traders. What are traders truly concerned with - buying low in the paper accounts or buying lower compared to others? We consider the optimal trading strategies in terms of the price impact and Cumulative Prospect Theory and identify some specific properties. Our analyses indicate that a large proportion of the execution volume is distributed at both ends of the transaction time. But the trader's optimal strategies may not be implemented at the same transaction size and speed in different market environments.

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.

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.

2013-01-01

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. PMID:25400319

Selected readings in chemical kinetics

CERN Document Server

Back, Margaret H

2013-01-01

Selected Readings in Chemical Kinetics covers excerpts from 12 papers in the field of general and gas-phase kinetics. The book discusses papers on the laws of connexion between the conditions of a chemical change and its amount; on the reaction velocity of the inversion of the cane sugar by acids; and the calculation in absolute measure of velocity constants and equilibrium constants in gaseous systems. The text then tackles papers on simple gas reactions; on the absolute rate of reactions in condensed phases; on the radiation theory of chemical action; and on the theory of unimolecular reacti

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

International Nuclear Information System (INIS)

Kinnison, D.E.; Wuebbles, D.J.

1992-01-01

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 O 3 , NO x , Cl x , HCl, N 2 O 5 , ClONO 2 are calculated

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

impact approaches, i.e. the assessment factor-based PNEC approach and the PAF-based approach, shows pros and cons for both. However, taking the comparative nature of LCA and its aim for best estimate into account, and combining this with the possibilities for reducing the data demand of an EC50-based PAF......Life cycle assessment (LCA) studies on products or services seem generally to be carried out without a proper inclusion of potential toxic impacts from emissions of chemicals. The first goal of the thesis is to investigate this statement and to clarify whether or not the outcome of an LCA can...... 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...

Haematological malignancies in childhood in Croatia: Investigating the theories of depleted uranium, chemical plant damage and 'population mixing'

International Nuclear Information System (INIS)

Labar, B.; Rudan, I.; Ivankovic, D.; Biloglav, Z.; Mrsic, M.; Strnad, M.; Fucic, A.; Znaor, A.; Bradic, T.; Campbell, H.

2004-01-01

Some of potential causes proposed to explain the reported increase of haematological malignancies in childhood during or after the war period in several countries include depleted uranium, chemical pollution and population mixing theory. The aim of this study was to define the population of Croatian children aged 0-14 years who were potentially exposed to each of those risks during the war and to investigate any possible association between the exposure and the incidence of haematological malignancies. The authors analyzed the data reported by the Cancer Registry of Croatia during the pre-war period (1986-1990), war period (1991-1995) and post-war period (1996-1999). In the group of 10 counties potentially exposed to depleted uranium and two counties where chemical war damage occurred, no significant difference in incidence of the studied haematological malignancies was noted in comparison to pre-war period. The incidence of lymphatic leukaemia significantly increased in four counties where population mixing had occurred during the war period, supporting the 'mixing theory'. In those counties, the incidence of Hodgkin's lymphoma decreased during and after the war. In Croatia as a whole, decreases in incidence of myeloid leukaemias during war and non-Hodgkin lymphoma after the war were noted

The convergence theory for vitiligo: A reappraisal.

Science.gov (United States)

Kundu, Roopal V; Mhlaba, Julia M; Rangel, Stephanie M; Le Poole, I Caroline

2018-04-28

Vitiligo is characterized by progressive loss of skin pigmentation. The search for etiologic factors has led to the biochemical, the neurologic and the autoimmune theory. The convergence theory was then proposed several years ago to incorporate existing theories of vitiligo development into a single overview of vitiligo etiology. The viewpoint that vitiligo is not caused only by predisposing mutations, or only by melanocytes responding to chemical/radiation exposure, or only by hyperreactive T cells, but rather results from a combination of etiologic factors that impact melanocyte viability, has certainly stood the test of time. New findings have since informed the description of progressive depigmentation. Understanding the relative importance of such etiologic factors combined with a careful selection of the most targetable pathways will continue to drive the next phase in vitiligo research: the development of effective therapeutics. In that arena it is likewise important to acknowledge that pathways affected in some patients may not be altered in others. Taken together, the convergence theory continues to provide a comprehensive viewpoint of vitiligo etiology. The theory serves to intertwine etiologic pathways and will help to define pathways amenable to disease intervention in individual patients. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

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…

Quantum chemical calculations of using density functional theory ...

Indian Academy of Sciences (India)

K RACKESH JAWAHER

2018-02-15

Feb 15, 2018 ... Quantum chemical calculations have been employed to study the molecular effects produced by. Cr2O3/SnO2 optimised structure. ... are exploited in solar cells [2], high-capacity lithium– storage [3], solid-state chemical ..... bond distance of metal–oxygen is positively (0.5 Е) deviated to oxygen–oxygen ...

Impact of mixing chemically heterogeneous groundwaters on the sustainability of an open-loop groundwater heat pump

Science.gov (United States)

Burté, L.; Farasin, J.; Cravotta, C., III; Gerard, M. F.; Cotiche Baranger, C.; Aquilina, L.; Le Borgne, T.

2017-12-01

Geothermal systems using shallow aquifers are commonly used for heating and cooling. The sustainability of these systems can be severely impacted by the occurrence of clogging process. The geothermal loop operation (including pumping of groundwater, filtering and heat extraction through exchangers and cooled water injection) can lead to an unexpected biogeochemical reactivity and scaling formation that can ultimately lead to the shutdown of the geothermal doublet. Here, we report the results of investigations carried out on a shallow geothermal doublet (dynamic). Hydrochemical data collected at the pumping well showed that groundwater was chemically heterogeneous long the 11 meters well screen. While the aquifer was dominantly oxic, a localized inflow of anoxic water was detected and evaluated to produce about 40% of the total flow . The mixture of chemically heterogeneous water induced by pumping lead to the oxidation of reductive species and thus to the formation of biogenic precipitates responsible for clogging. The impact of pumping waters of different redox potential and chemical characteristics was quantified by numerical modeling using PHREEQC. These results shows that natural chemical heterogeneity can occur at a small scale in heterogeneous aquifers and highlight the importance of their characterization during the production well testing and the geothermal loop operation in order to take preventive measures to avoid clogging.

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

Hurricane Harvey, Houston's Petrochemical Industry, and US Chemical Safety Policy: Impacts to Environmental Justice Communities

Science.gov (United States)

Goldman, G. T.; Johnson, C.; Gutierrez, A.; Declet-Barreto, J.; Berman, E.; Bergman, A.

2017-12-01

When Hurricane Harvey made landfall outside Houston, Texas, the storm's wind speeds and unprecedented precipitation caused significant damage to the region's petrochemical infrastructure. Most notably, the company Arkema's Crosby facility suffered a power failure that led to explosions and incineration of six of its peroxide tanks. Chemicals released into the air from the explosions sent 15 emergency responders to the hospital with severe respiratory conditions and led to the evacuation of hundreds of surrounding households. Other petrochemical facilities faced other damages that resulted in unsafe and acute chemical releases into the air and water. What impacts did such chemical disasters have on the surrounding communities and emergency responders during Harvey's aftermath? What steps might companies have taken to prevent such chemical releases? And what chemical safety policies might have ensured that such disaster risks were mitigated? In this talk we will report on a survey of the extent of damage to Houston's oil and gas infrastructure and related chemical releases and discuss the role of federal chemical safety policy in preventing and mitigating the potential for such risks for future storms and other extreme weather and climate events. We will also discuss how these chemical disasters created acute toxics exposures on environmental justice communities already overburdened with chronic exposures from the petrochemical industry.

An assessment of the long-term impact of chemically toxic contaminants from the disposal of nuclear fuel waste

International Nuclear Information System (INIS)

Goodwin, B.W.; Garisto, N.C.; Barnard, J.W.

1987-01-01

This paper presents a study on the potential for impact on man of chemically toxic contaminants associated with the Canadian concept for the disposal of nuclear fuel waste. The elements of concern are determined through a series of screening criteria such as elemental abundances and solubilities. A systems variability analysis approach is then used to predict the possible concentrations of these elements that may arise in the biosphere. These concentrations are compared with environmental guidelines such as permissible levels in drinking water. Conclusions are made regarding the potential for the chemically toxic contaminants to have an impact on man. 54 refs

Reliability Evaluation and Improvement Approach of Chemical Production Man - Machine - Environment System

Science.gov (United States)

Miao, Yongchun; Kang, Rongxue; Chen, Xuefeng

2017-12-01

In recent years, with the gradual extension of reliability research, the study of production system reliability has become the hot topic in various industries. Man-machine-environment system is a complex system composed of human factors, machinery equipment and environment. The reliability of individual factor must be analyzed in order to gradually transit to the research of three-factor reliability. Meanwhile, the dynamic relationship among man-machine-environment should be considered to establish an effective blurry evaluation mechanism to truly and effectively analyze the reliability of such systems. In this paper, based on the system engineering, fuzzy theory, reliability theory, human error, environmental impact and machinery equipment failure theory, the reliabilities of human factor, machinery equipment and environment of some chemical production system were studied by the method of fuzzy evaluation. At last, the reliability of man-machine-environment system was calculated to obtain the weighted result, which indicated that the reliability value of this chemical production system was 86.29. Through the given evaluation domain it can be seen that the reliability of man-machine-environment integrated system is in a good status, and the effective measures for further improvement were proposed according to the fuzzy calculation results.

Ionization of atoms or ions by electron or proton impact; calculations with the classical three-body theory. ch. 3

International Nuclear Information System (INIS)

Boesten, L.G.J.

1978-01-01

Calculations on the threshold ionization of H, He + and Li 2+ by electrons have been performed to study the so-called 'post-collision interaction' (P.C.I.) effects which appear to affect the threshold ionization process significantly. These effects are caused by the long range Coulomb interactions between the two electrons as they move away from the nucleus. The long range interactions are fully taken into account in the classical three-body collision theory. In quantum mechanical theories, however, it is difficult to account for these interactions. This theory has been used to study the ionization of He + -ions by electron impact up to much higher energies (up till ten times the threshold energy). The results are compared with experimental results of Dolder et al. (1961) and with results of quantum mechanical calculations. Results are given for ionization of helium atoms by electron or proton impact. This collision process, in which four particles are involved, can under certain circumstances be treated as a collision process in which only three particles are involved. Calculations are performed concerning: a) cross sections for ionization of metastable helium atoms by electron impact, b) cross sections for ionization of ground-state helium atoms by fast proton impact (energy and angular distributions of ejected electrons), c) generalized oscillator strengths for ionization of helium by fast proton impact

Global Controllability of Chemical Reactions

OpenAIRE

Drexler, Dániel András; Tóth, János

2015-01-01

Controllability of chemical reactions is an important problem in chemical engineering science. In control theory, analysis of the controllability of linear systems is well-founded, however the dynamics of chemical reactions is usually nonlinear. Global controllability properties of chemical reactions are analyzed here based on the Lie-algebra of the vector fields associated to elementary reactions. A chemical reaction is controllable almost everywhere if all the reaction rate coefficients can...

Towards a theory of tiered testing.

Science.gov (United States)

Hansson, Sven Ove; Rudén, Christina

2007-06-01

Tiered testing is an essential part of any resource-efficient strategy for the toxicity testing of a large number of chemicals, which is required for instance in the risk management of general (industrial) chemicals, In spite of this, no general theory seems to be available for the combination of single tests into efficient tiered testing systems. A first outline of such a theory is developed. It is argued that chemical, toxicological, and decision-theoretical knowledge should be combined in the construction of such a theory. A decision-theoretical approach for the optimization of test systems is introduced. It is based on expected utility maximization with simplified assumptions covering factual and value-related information that is usually missing in the development of test systems.

Justice perceptions of performance management practices in a company in the chemical industry

Directory of Open Access Journals (Sweden)

Thanasagree Govender

2015-11-01

Full Text Available The sustainability of corporations globally is becoming increasingly problematic. Combined with the unique challenges of an operating entity, this could potentially expose the profitability of sustainable businesses on a daily basis. The purpose of this study is to evaluate employees’ justice perceptions of performance management practices in a company in the chemical industry. The population includes all the employees in the chemical industry that was used in this study. A total of 140 questionnaires were issued to all the employees in an organisation which had undergone a performance appraisal and 102 respondents completed the surveys, giving a response rate of 72 per cent. A cross-sectional survey design was used in this study. The justice perceptions were measured according to an existing framework developed by Thurston and McNall (2010. The framework is founded on a hypothesised four-factor model constructed according to theories on organisational justice. The employees of the organisation in the chemical sector were involved in this study. Descriptive statistical analyses were used to measure perceptions of justice based on theories on organisational justice. The measuring instrument used was based on recognised models and theories. The study supports the construct validity of the measuring instrument and the reliability of the scales used. The justice constructs were used to identify specific items in the performance management practice that required improvement. The implications of the results are that continual interventions are required if employee commitment and productivity levels are to improve, resulting in a positive impact on business performance. Significant differences in perceptions by demographic groups were reported and discussed. This study explored the importance of understanding justice perceptions of performance management practices as an enabler for sustained business performance. Further, the study confirmed that

Theory of chemical equilibrium in a lattice

International Nuclear Information System (INIS)

Dietrich, K.; Dufour, M.; Balazs, N.L.

1989-01-01

The chemical equilibrium is studied for the reaction A+B↔C, assuming that, initially, the particles B form a lattice and the particles A are statistically distributed on interstices. A mass action law is derived which defines the numbers n A , n B , n C of particles A, B, C in the chemical equilibrium assuming the initial distribution to be known. It predicts a considerably larger number n C of fused particles C compared to the mass action law for the gaseous phase. The result holds for an ordinary as well as for a nuclear lattice. Its possible relevance for the production of proton-rich isotopes in the universe is discussed. (orig.)

Decomposition theory of chemical reactions

International Nuclear Information System (INIS)

Rabitz, S.; Rabitz, H.

1977-01-01

The coupled channel formulation is utilized to variationally derive approximate closed-form expressions for reactive transition matrices. In conjunction with this effort it is shown that the effect of differing choices of possible channel coupling arrays becomes important when incomplete channel basis sets are used. Generalized techniques are employed to derive the necessary variational principles. The inherent coupling of the Green's functions in the resulting expression for the transition matrix makes inclusion of continuum states in the basis sets less crucial. The practical viability of this formulation as a computational scheme for chemical systems is discussed

Experimental research of the impact of the dosing of chemical reagents on the dynamic behavior of regulation system of cycle chemistry

Science.gov (United States)

Yegoshina, O. V.; Bolshakova, N. A.

2017-11-01

Organization of reliable chemical control for maintaining cycle chemistry is one of the most important problems to be solved at the present time the design and operation of thermal power plants. To maintain optimal parameters of cycle chemistry are used automated chemical control system and regulation system of dosing chemical reagents. Reliability and stability analyzer readings largely determine the reliability of the water cycle chemistry. Now the most common reagents are ammonia, alkali and film-forming amines. In this paper are presented the results of studies of the impact of concentration and composition of chemical reagents for readings stability of automatic analyzers and transients time of control systems for cycles chemistry. Research of the impact of chemical reagents on the dynamic behavior of regulation system for cycle chemistry was conducted at the experimental facility of the Department of thermal power stations of the Moscow Engineering Institute. This experimental facility is model of the work of regulation system for cycle chemistry close to the actual conditions on the energy facilities CHP. Analysis of results of the impact of chemical reagent on the dynamic behavior of ammonia and film forming amines dosing systems showed that the film-forming amines dosing system is more inertia. This emphasizes the transition process of the system, in which a half times longer dosing of ammonia. Results of the study can be used to improve the monitoring systems of water chemical treatment.

Theory and Experimental and Chemical Instabilities

Science.gov (United States)

1989-01-31

Thresholds, Hysteresis, and Neuromodulation of Signal-to-Noise; and Statistical-Mechanical Theory of Many-body Effects in Reaction Rates. T Ic 2 UL3...submitted to the Journal of Physical Chemistry. 6. Noise in Neural Networks: Thresholds, Hysteresis, and Neuromodulation of Signal-to-Noise. We study a...neural-network model including Gaussian noise, higher-order neuronal interactions, and neuromodulation . For a first-order network, there is a

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

Simulating Chemical Kinetics Without Differential Equations: A Quantitative Theory Based on Chemical Pathways.

Science.gov (United States)

Bai, Shirong; Skodje, Rex T

2017-08-17

A new approach is presented for simulating the time-evolution of chemically reactive systems. This method provides an alternative to conventional modeling of mass-action kinetics that involves solving differential equations for the species concentrations. The method presented here avoids the need to solve the rate equations by switching to a representation based on chemical pathways. In the Sum Over Histories Representation (or SOHR) method, any time-dependent kinetic observable, such as concentration, is written as a linear combination of probabilities for chemical pathways leading to a desired outcome. In this work, an iterative method is introduced that allows the time-dependent pathway probabilities to be generated from a knowledge of the elementary rate coefficients, thus avoiding the pitfalls involved in solving the differential equations of kinetics. The method is successfully applied to the model Lotka-Volterra system and to a realistic H 2 combustion model.

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...

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. Heidar Raissi. Articles written in Journal of Chemical Sciences. Volume 124 Issue 3 May 2012 pp 731-739. Theoretical study on β-aminoacroleine; Density functional theory, atoms in molecules theory and natural bond orbitals studies · Heidar Raissi Mehdi Yoosefian Effat ...

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…

Impact of Salt Waste Processing Facility Streams on the Nitric-Glycolic Flowsheet in the Chemical Processing Cell

Energy Technology Data Exchange (ETDEWEB)

Martino, C. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2017-08-08

An evaluation of the previous Chemical Processing Cell (CPC) testing was performed to determine whether the planned concurrent operation, or “coupled” operations, of the Defense Waste Processing Facility (DWPF) with the Salt Waste Processing Facility (SWPF) has been adequately covered. Tests with the nitricglycolic acid flowsheet, which were both coupled and uncoupled with salt waste streams, included several tests that required extended boiling times. This report provides the evaluation of previous testing and the testing recommendation requested by Savannah River Remediation. The focus of the evaluation was impact on flammability in CPC vessels (i.e., hydrogen generation rate, SWPF solvent components, antifoam degradation products) and processing impacts (i.e., acid window, melter feed target, rheological properties, antifoam requirements, and chemical composition).

Chemistry in Teaching The Moral of the Phlogiston Theory

Directory of Open Access Journals (Sweden)

N. Raos

2015-05-01

Full Text Available The phlogiston theory, proposed in 1697 by German physician Georg Ernst Stahl (1659 – 1734, was the first scientific theory of combustion. However, it was abandoned by the end of the 18th century after the “Lavoisier revolution”, primarily because it was unable to explain the mass change during chemical reactions. In spite of this, there are modern revitalizations of the theory, claiming that phlogiston could be identified with the electron or even with Gibbs energy. Discussion about such interpretations would be stimulative for the better understanding of the differences between chemical reactions and chemical processes, oxidation and oxygenation, and especially for better understanding the nature of scientific theories. In my view, it is necessary to regard theories in their historical context; the resemblance of an old theory to a new one cannot be the criterion of its validity, much more important is the influence of the former theory on the development of science, especially in the establishment of new concepts.

Empiricism or self-consistent theory in chemical kinetics?

International Nuclear Information System (INIS)

Gutman, E.M.

2007-01-01

To give theoretical background for mechanochemical kinetics, we need first of all to find a possibility to predict the kinetic parameters for real chemical processes by determining rate constants and reaction orders without developing strictly specialized and, to a great extent, artificial models, i.e. to derive the kinetic law of mass action from 'first principles'. However, the kinetic law of mass action has had only an empirical basis from the first experiments of Gulberg and Waage until now, in contrast to the classical law of mass action for chemical equilibrium rigorously derived in chemical thermodynamics from equilibrium condition. Nevertheless, in this paper, an attempt to derive the kinetic law of mass action from 'first principles' is made in macroscopic formulation. It has turned out to be possible owing to the methods of thermodynamics of irreversible processes that were unknown in Gulberg and Waage's time

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

Application of relativistic coupled-cluster theory to electron impact excitation of Mg+ in the plasma environment

Science.gov (United States)

Sharma, Lalita; Sahoo, Bijaya Kumar; Malkar, Pooja; Srivastava, Rajesh

2018-01-01

A relativistic coupled-cluster theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the 3 s 2 S 1/2-3 p 2 P 1/2;3/2 resonance transitions are investigated in the singly charged magnesium (Mg+) ion using this theory. Accuracies of wave functions of Mg+ are justified by evaluating its attachment energies of the relevant states and compared with the experimental values. The continuum wave function of the projectile electron are obtained by solving Dirac equations assuming distortion potential as static potential of the ground state of Mg+. Comparison of the calculated electron impact excitation differential and total cross-sections with the available measurements are found to be in very good agreements at various incident electron energies. Further, calculations are carried out in the plasma environment in the Debye-Hückel model framework, which could be useful in the astrophysics. Influence of plasma strength on the cross-sections as well as linear polarization of the photon emission in the 3 p 2 P 3/2-3 s 2 S 1/2 transition is investigated for different incident electron energies.

Acclimation of Chlamydomonas reinhardtii to ultraviolet radiation and its impact on chemical toxicity

Energy Technology Data Exchange (ETDEWEB)

Korkaric, Muris; Xiao, Mao [Eawag, Swiss Federal Institute of Aquatic Science and Technology, Department of Environmental Toxicology, 8600 Duebendorf (Switzerland); ETH Zürich, Institute of Biogeochemistry and Pollutant Dynamics, 8092 Zürich (Switzerland); Behra, Renata [Eawag, Swiss Federal Institute of Aquatic Science and Technology, Department of Environmental Toxicology, 8600 Duebendorf (Switzerland); Eggen, Rik I.L., E-mail: rik.eggen@eawag.ch [Eawag, Swiss Federal Institute of Aquatic Science and Technology, Department of Environmental Toxicology, 8600 Duebendorf (Switzerland); ETH Zürich, Institute of Biogeochemistry and Pollutant Dynamics, 8092 Zürich (Switzerland)

2015-10-15

Highlights: • Systematic study of UVR acclimation and its impact on chemical toxicity in C. reinhardtii. • UVR acclimation is mediated through fast and reversible physiological defense mechanisms. • Pigment analysis suggests a role of lutein in UVR acclimation. • Co-tolerance to rose bengal suggests a role of singlet oxygen defense in UVR acclimation. • Knowledge on the toxic mechanism of chemicals needed to predict co-tolerance. - Abstract: The toxicity of chemical pollutants can be modulated under stressful environmental conditions, such as increased temperature, salinity or ultraviolet radiation (UVR), due to the interaction of effects during simultaneous stressor exposure. However, organisms may acclimate to such conditions by activation of physiological and biochemical defence mechanisms. In sequential exposures, organisms acclimated to environmental stressors may display an increased sensitivity or co-tolerance towards chemical pollutants. It has been suggested that co-tolerance might be expected for similarly acting stressors due to common defence mechanisms. To test this for combinations of UVR and chemical stressors, we first acclimatized the model green alga Chlamydomonas reinhardtii to UVR and subsequently compared the sensitivity of UVR pre-exposed and control algae towards chemicals. Selected chemicals all act on photosynthesis and thus share a common physiological target, but display distinct toxicity mechanisms. Results showed that UVR pre-exposure for four days partially inhibited algal growth and photosynthesis, but also increased algal tolerance to higher UVR levels, confirming UVR acclimation. HPLC analysis of algal pigments indicated that UVR acclimation might in part be explained by the protective function of lutein while the contribution of UVR absorbing compounds was less clear. Challenge exposure to chemicals in the absence of UVR showed that acclimated algae were co-tolerant to the photosensitizer rose bengal, but not to the

Acclimation of Chlamydomonas reinhardtii to ultraviolet radiation and its impact on chemical toxicity

International Nuclear Information System (INIS)

Korkaric, Muris; Xiao, Mao; Behra, Renata; Eggen, Rik I.L.

2015-01-01

Highlights: • Systematic study of UVR acclimation and its impact on chemical toxicity in C. reinhardtii. • UVR acclimation is mediated through fast and reversible physiological defense mechanisms. • Pigment analysis suggests a role of lutein in UVR acclimation. • Co-tolerance to rose bengal suggests a role of singlet oxygen defense in UVR acclimation. • Knowledge on the toxic mechanism of chemicals needed to predict co-tolerance. - Abstract: The toxicity of chemical pollutants can be modulated under stressful environmental conditions, such as increased temperature, salinity or ultraviolet radiation (UVR), due to the interaction of effects during simultaneous stressor exposure. However, organisms may acclimate to such conditions by activation of physiological and biochemical defence mechanisms. In sequential exposures, organisms acclimated to environmental stressors may display an increased sensitivity or co-tolerance towards chemical pollutants. It has been suggested that co-tolerance might be expected for similarly acting stressors due to common defence mechanisms. To test this for combinations of UVR and chemical stressors, we first acclimatized the model green alga Chlamydomonas reinhardtii to UVR and subsequently compared the sensitivity of UVR pre-exposed and control algae towards chemicals. Selected chemicals all act on photosynthesis and thus share a common physiological target, but display distinct toxicity mechanisms. Results showed that UVR pre-exposure for four days partially inhibited algal growth and photosynthesis, but also increased algal tolerance to higher UVR levels, confirming UVR acclimation. HPLC analysis of algal pigments indicated that UVR acclimation might in part be explained by the protective function of lutein while the contribution of UVR absorbing compounds was less clear. Challenge exposure to chemicals in the absence of UVR showed that acclimated algae were co-tolerant to the photosensitizer rose bengal, but not to the

Effects of a chemical imbalance causal explanation on individuals' perceptions of their depressive symptoms.

Science.gov (United States)

Kemp, Joshua J; Lickel, James J; Deacon, Brett J

2014-05-01

Although the chemical imbalance theory is the dominant causal explanation of depression in the United States, little is known about the effects of this explanation on depressed individuals. This experiment examined the impact of chemical imbalance test feedback on perceptions of stigma, prognosis, negative mood regulation expectancies, and treatment credibility and expectancy. Participants endorsing a past or current depressive episode received results of a bogus but credible biological test demonstrating their depressive symptoms to be caused, or not caused, by a chemical imbalance in the brain. Results showed that chemical imbalance test feedback failed to reduce self-blame, elicited worse prognostic pessimism and negative mood regulation expectancies, and led participants to view pharmacotherapy as more credible and effective than psychotherapy. The present findings add to a growing literature highlighting the unhelpful and potentially iatrogenic effects of attributing depressive symptoms to a chemical imbalance. Clinical and societal implications of these findings are discussed. Copyright © 2014 Elsevier Ltd. All rights reserved.

Integrated assessment of the impact of chemical stressors on surface water ecosystems

DEFF Research Database (Denmark)

McKnight, Ursula S; Rasmussen, Jes J; Kronvang, Brian

2012-01-01

of chemical stressors on stream ecosystems are evaluated for a stream in Denmark where the effects of major physical habitat degradation can be disregarded. The methods are: (i) the Danish Stream Fauna Index, (ii) Toxic Units (TU), (iii) SPEAR indices, (iv) Hazard Quotient (HQ) index and (v) AQUATOX...... of this case study, the HQ index and AQUATOX were extended for additional compounds, not only partly to identify potential compounds of concern, but also to determine thresholds where ecological impacts could be expected to occur. The results demonstrate that some commonly used methods for the assessment...... of ecological impact are not sufficient for capturing - and ideally separating - the effects of all anthropogenic stressors affecting ecosystems. Predictive modelling techniques can be especially useful in supporting early decisions on prioritising hot spots, serving to identify knowledge gaps and thereby...

The impact of vehicle on the relative potency of skin-sensitizing chemicals in the local lymph node assay.

Science.gov (United States)

Jowsey, Ian R; Clapp, Catherine J; Safford, Bob; Gibbons, Ben T; Basketter, David A

2008-01-01

The identification and characterization of chemicals that possess skin-sensitizing potential are typically performed using predictive tests. However, human exposure to skin-sensitizing chemicals often occurs via a matrix (vehicle) that differs from that used in these tests. It is thus important to account for the potential impact of vehicle differences when undertaking quantitative risk assessment for skin sensitization. This is achieved through the application of a specific sensitization assessment factor (SAF), scaled between 1 and 10, when identifying an acceptable exposure level. The objective of the analysis described herein is to determine the impact of vehicle differences on local lymph node assay (LLNA) EC3 values (concentrations of test chemical required to provoke a 3-fold increase in lymph node cell proliferation). Initially, the inherent variability of the LLNA was investigated by examining the reproducibility of EC3 values for 14 chemicals that have been tested more than once in the same vehicle (4:1 acetone:olive oil, AOO). This analysis reveals that the variability in EC3 value for these chemicals following multiple assessments is LLNA using at least 2 of 15 different vehicles. These data demonstrate that often the variability in EC3 values observed for a given chemical in different vehicles is no greater than the 5-fold inherent variability observed when assessing a chemical in the same vehicle on multiple occasions. However, there are examples where EC3 values for a chemical differ by a factor of more than 10 between different vehicles. These observations were often associated with an apparent underestimation of potency (higher EC3 values) with predominantly aqueous vehicles or propylene glycol. These data underscore the need to consider vehicle effects in the context of skin-sensitization risk assessments.

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

OpenAIRE

Watts, Dexter B.; Smith, Katy E.; Torbert, H. A.

2012-01-01

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 t...

Variational transition state theory

International Nuclear Information System (INIS)

Truhlar, D.G.

1986-01-01

This project is concerned with the development and applications of generalized transition state theory and multidimensional tunneling approximations to chemical reaction rates. They have developed and implemented several practical versions of variational transition state theory (VTST), namely canonical variational theory (CVT), improved canonical variational theory (ICVT), and microcanonical variational theory (μVT). They have also developed and implemented several accurate multidimensional semiclassical tunneling approximations, the most accurate of which are the small-curvature semiclassical adiabatic (SCSA), large-curvature version-3 (LC3), and least-action (LA) approximations. They have applied the methods to thermal rate constants, using transmission coefficients based on ground-state tunneling, and they have also presented and applied adiabatic and diabatic extensions to calculated rate constants for vibrationally excited reactants. Their general goal is to develop accurate methods for calculating chemical reaction rate constants that remain practical even for reasonably complicated molecules. The approximations mentioned above yield rate constants for systems whose potential energy surface is known or assumed. Thus a second, equally important aspect of their work is the determination or modeling, semi-empirically and/or from electronic structure calculations, of potential energy surfaces

LH transition theories and theory of H-mode

International Nuclear Information System (INIS)

Ward, D.J.

1996-01-01

Recent developments in H-mode theory are discussed with earlier work described to put new theories in context. Much of the recent work concerns the development of the radial electric field near the plasma edge and its impact on transport driven by fluctuations, and is the main topic discussed. (author)

Information theory of molecular systems

CERN Document Server

Nalewajski, Roman F

2006-01-01

As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information ""distance"" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory

Nonlinear Hamiltonian mechanics applied to molecular dynamics theory and computational methods for understanding molecular spectroscopy and chemical reactions

CERN Document Server

Farantos, Stavros C

2014-01-01

This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.

Radioactive and hazardous chemical wastes. Impact on man and his environment

International Nuclear Information System (INIS)

Parker, F.L.; Suess, M.J.

1984-01-01

The main objective of the various safety measures in all fields of human activities is to prevent deleterious effects of various agents on human health. Preventive health and safety measures therefore play an important role in achieving the main goal of the World Health Organization (WHO): 'Health for all by the year 2000'. The present WHO programme on environmental health emphasizes the prevention of chemical hazards as one of the most important environmental factors affecting human health. At the same time, protection from physical factors, including radiological protection, is part of this programme. Therefore, WHO compares health detriments from both physical and chemical agents. The paper describes the hazardous waste problems of great concern in industrialized countries. For instance, the Commission of the European Communities countries produce about 2x10 9 tonnes of waste per year, a rate which grows by 2 to 3% annually. This poses serious problems of pollution, particularly where the toxic ingredients do not decay. Special attention will also be given to the safe handling of high-level radioactive waste from the peaceful use of nuclear technology. These wastes have to be stored in safe storage facilities, or be disposed of without causing damage to man and his environment. The international measures to contain and control these wastes are described, including the activities of WHO within the Global Environmental Monitoring System and Regional Sea programmes of the United Nations Environment Programme. Guidelines and methodologies for the management of hazardous chemical and radioactive wastes are being developed through WHO to assist national authorities in this task. The paper pays special attention to a comparative assessment of environmental and public health impacts of toxic chemical and radioactive wastes. (author)

SIMS chemical analysis of extended impact features from the trailing edge portion of experiment AO187-2

Science.gov (United States)

Amari, Sachiko; Foote, John; Simon, Charles; Jessberger, Elmar K.; Lange, Gundolf; Stadermann, Frank; Swan, Pat; Walker, Robert M.; Zinner, Ernst

1992-01-01

One hundred capture cells from the trailing edge, which had lost their cover foils during flight, were optically scanned for extended impact features caused by high velocity projectiles impinging on the cells while the foils were still intact. Of the 53 candidates, 24 impacts were analyzed by secondary ion mass spectroscopy for the chemical composition of the deposits. Projectile material was found in all impacts, and at least 75 percent of them appear to be caused by interplanetary dust particles. Elemental ratios are fractionated, with refractory elements enriched in the impacts relative to interplanetary dust particles collected in the stratosphere. Although this could be due to systematic differences in the compositions, a more likely explanation is volatility fractionation during the impact process.

Agricultural management impact on physical and chemical functions of European peat soils.

Science.gov (United States)

Piayda, Arndt; Tiemeyer, Bärbel; Dettmann, Ullrich; Bechtold, Michel; Buschmann, Christoph

2017-04-01

Peat soils offer numerous functions from the global to the local scale: they constitute the biggest terrestrial carbon storage on the globe, form important nutrient filters for catchments and provide hydrological buffer capacities for local ecosystems. Peat soils represent a large share of soils suitable for agriculture in temperate and boreal Europe, pressurized by increasing demands for production. Cultivated peat soils, however, show extreme mineralization rates of the organic substance and turn into hotspots for green house gas emissions, are highly vulnerable to land surface subsidence, soil and water quality deterioration and thus crop failure. The aim of this study is to analyse the impact of past agricultural management on soil physical and chemical functions of peat soils in six European countries. We conducted standardized soil mapping, soil physical/chemical analysis, ground water table monitoring and farm business surveys across 7 to 10 sites in Germany, The Netherlands, Denmark, Estonia, Finland and Sweden. The results show a strong impact of past agricultural management on peat soil functions across Europe. Peat soil under intensive arable land use consistently offer lowest bearing capacities in the upper 10 cm compared to extensive and intensive grassland use, which is a major limiting factor for successful agricultural practice on peat soils. The difference can be explained by root mat stabilization solely, since soil compaction in the upper 25cm is highest under arable land use. A strong decrease of available water capacity and saturated hydraulic conductivity is consequently observed under arable land use, further intensifying hydrological problems like ponding, drought stress and reductions of hydrological buffer capacities frequently present on cultivated peat soils. Soil carbon stocks clearly decrease with increasing land use intensity, showing highest carbon stocks on extensive grassland. This is supported by the degree of decomposition, which

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…

Chemical reactor modeling multiphase reactive flows

CERN Document Server

Jakobsen, Hugo A

2014-01-01

Chemical Reactor Modeling closes the gap between Chemical Reaction Engineering and Fluid Mechanics.  The second edition consists of two volumes: Volume 1: Fundamentals. Volume 2: Chemical Engineering Applications In volume 1 most of the fundamental theory is presented. A few numerical model simulation application examples are given to elucidate the link between theory and applications. In volume 2 the chemical reactor equipment to be modeled are described. Several engineering models are introduced and discussed. A survey of the frequently used numerical methods, algorithms and schemes is provided. A few practical engineering applications of the modeling tools are presented and discussed. The working principles of several experimental techniques employed in order to get data for model validation are outlined. The monograph is based on lectures regularly taught in the fourth and fifth years graduate courses in transport phenomena and chemical reactor modeling, and in a post graduate course in modern reactor m...

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. 

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.…

Artificial Intelligence and Economic Theories

OpenAIRE

Marwala, Tshilidzi; Hurwitz, Evan

2017-01-01

The advent of artificial intelligence has changed many disciplines such as engineering, social science and economics. Artificial intelligence is a computational technique which is inspired by natural intelligence such as the swarming of birds, the working of the brain and the pathfinding of the ants. These techniques have impact on economic theories. This book studies the impact of artificial intelligence on economic theories, a subject that has not been extensively studied. The theories that...

Chemical and non-chemical stressors affecting childhood obesity: a systematic scoping review.

Science.gov (United States)

Lichtveld, Kim; Thomas, Kent; Tulve, Nicolle S

2018-01-01

Childhood obesity in the United States has doubled over the last three decades and currently affects 17% of children and adolescents. While much research has focused on individual behaviors impacting obesity, little research has emphasized the complex interactions of numerous chemical and non-chemical stressors found in a child's environment and how these interactions affect a child's health and well-being. The objectives of this systematic scoping review were to (1) identify potential chemical stressors in the context of non-chemical stressors that impact childhood obesity; and, (2) summarize our observations for chemical and non-chemical stressors in regards to child-specific environments within a community setting. A review was conducted to identify chemical and non-chemical stressors related to childhood obesity for the childhood life stages ranging from prenatal to adolescence. Stressors were identified and grouped into domains: individual behaviors, family/household behaviors, community stressors, and chemical exposures. Stressors were related to the child and the child's everyday environments and used to characterize child health and well-being. This review suggests that the interactions of chemical and non-chemical stressors are important for understanding a child's overall health and well-being. By considering these relationships, the exposure science research community can better design and implement strategies to reduce childhood obesity.

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

International Nuclear Information System (INIS)

Woo, Tae Ho

2015-01-01

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 nd and 73 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.

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.

Stochastic chemical kinetics theory and (mostly) systems biological applications

CERN Document Server

Érdi, Péter; Lente, Gabor

2014-01-01

This volume reviews the theory and simulation methods of stochastic kinetics by integrating historical and recent perspectives, presents applications, mostly in the context of systems biology and also in combustion theory. In recent years, due to the development in experimental techniques, such as optical imaging, single cell analysis, and fluorescence spectroscopy, biochemical kinetic data inside single living cells have increasingly been available. The emergence of systems biology brought renaissance in the application of stochastic kinetic methods.

Hydration of krypton and consideration of clathrate models of hydrophobic effects from the perspective of quasi-chemical theory.

Science.gov (United States)

Ashbaugh, Henry S; Asthagiri, D; Pratt, Lawrence R; Rempe, Susan B

2003-09-01

Ab initio molecular dynamics (AIMD) results on a krypton-water liquid solution are presented and compared to recent XAFS results for the radial hydration structure for a Kr atom in liquid water solution. Though these AIMD calculations have important limitations of scale, the comparisons with the liquid solution results are satisfactory and significantly different from the radial distributions extracted from the data on the solid Kr/H(2)O 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 estimated; they are positive and larger than the positive experimental hydration free energy of Kr(aq), implying that inner shell contributions must be negative and of comparable size. Clathrate-like inner shell hydration structures on a Kr atom solute are obtained for some, but not all, of the coordination number cases observed in the simulation. The structures found have a delicate stability. Inner shell coordination structures extracted from the simulation of the liquid, and then subjected to quantum chemical optimization, always decomposed. Interactions with the outer shell material are decisive in stabilizing coordination structures observed in liquid solution and in clathrate phases. The primitive quasi-chemical estimate that uses a dielectric model for the influence of the outer shell material on the inner shell equilibria gives a contribution to hydration free energy that is positive and larger than the experimental hydration free energy. The 'what are we to tell students' question about hydrophobic hydration, often answered with structural clathrate pictures, is then considered; we propose an

Fragmentation pathways of O-alkyl methylphosphonothionocyanidates in the gas phase: toward unambiguous structural characterization of chemicals in the Chemical Weapons Convention framework.

Science.gov (United States)

Saeidian, Hamid; Babri, Mehran; Ashrafi, Davood; Sarabadani, Mansour; Naseri, Mohammad Taghi

2013-08-01

The electron-impact (EI) mass spectra of a series of O-alkyl methylphosphonothionocyanidates were studied for Chemical Weapons Convention (CWC) purposes. General EI fragmentation pathways were constructed and discussed, and collision-induced dissociation studies of the major EI ions were performed to confirm proposed fragment structures by analyzing fragment ions of deuterated analogs and by use of density functional theory (DFT) calculations. Thiono-thiolo rearrangement, McLafferty-type rearrangement, and a previously unknown intramolecular electrophilic aromatic substitution reaction were observed and confirmed. The study also focused on differentiation of isomeric compounds. Retention indices for all compounds, and an electrophilicity index for several compounds, are reported and interpreted.

Impact of chemical reaction in fully developed radiated mixed convective flow between two rotating disk

Science.gov (United States)

Hayat, T.; Khan, M. Waleed Ahmed; Khan, M. Ijaz; Waqas, M.; Alsaedi, A.

2018-06-01

Flow of magnetohydrodynamic (MHD) viscous fluid between two rotating disks is modeled. Angular velocities of two disks are different. Flow is investigated for nonlinear mixed convection. Heat transfer is analyzed for nonlinear thermal radiation and heat generation/absorption. Chemical reaction is also implemented. Convective conditions of heat and mass transfer are studied. Transformations used lead to reduction of PDEs into the ODEs. The impacts of important physical variables like Prandtl number, Reynold number, Hartman number, mixed convection parameter, chemical reaction and Schmidt number on velocities, temperature and concentration are elaborated. In addition velocity and temperature gradients are physically interpreted. Our obtained results indicate that radial, axial and tangential velocities decrease for higher estimation of Hartman number.

Neutrons moderation theory; Theorie du ralentissement des neutrons

Energy Technology Data Exchange (ETDEWEB)

Vigier, J P

1949-07-01

This report gives a summarized presentation of the theory of fast neutrons diffusion and moderation in a given environment as elaborated by M. Langevin, E. Fermi, R. Marshak and others. This statistical theory is based on three assumptions: there is no inelastic diffusion, the elastic diffusion has a spherical symmetry with respect to the center of gravity of the neutron-nucleus system (s-scattering), and the effects of chemical bonds and thermal agitation of nuclei are neglected. The first chapter analyzes the Boltzmann equation of moderation, its first approximate solution (age-velocity equation) and its domain of validity, the extension of the age-velocity theory (general solution) and the boundary conditions, the upper order approximation (spherical harmonics method and Laplace transformation), the asymptotic solutions, and the theory of spatial momenta. The second chapter analyzes the energy distribution of delayed neutrons (stationary and non-stationary cases). (J.S.)

Cooperative unfolding of apolipoprotein A-1 induced by chemical denaturation.

Science.gov (United States)

Eckhardt, D; Li-Blatter, X; Schönfeld, H-J; Heerklotz, H; Seelig, J

2018-05-25

Apolipoprotein A-1 (Apo A-1) plays an important role in lipid transfer and obesity. Chemical unfolding of α-helical Apo A-1 is induced with guanidineHCl and monitored with differential scanning calorimetry (DSC) and CD spectroscopy. The unfolding enthalpy and the midpoint temperature of unfolding decrease linearly with increasing guanidineHCl concentration, caused by the weak binding of denaturant. At room temperature, binding of 50-60 molecules guanidineHCl leads to a complete Apo A-1 unfolding. The entropy of unfolding decreases to a lesser extent than the unfolding enthalpy. Apo A-1 chemical unfolding is a dynamic multi-state equilibrium that is analysed with the Zimm-Bragg theory modified for chemical unfolding. The chemical Zimm-Bragg theory predicts the denaturant binding constant K D and the protein cooperativity σ. Chemical unfolding of Apo A-1 is two orders of magnitude less cooperative than thermal unfolding. The free energy of thermal unfolding is ~0.2 kcal/mol per amino acid residue and ~1.0 kcal/mol for chemical unfolding at room temperature. The Zimm-Bragg theory calculates conformational probabilities and the chemical Zimm-Bragg theory predicts stretches of α-helical segments in dynamic equilibrium, unfolding and refolding independently and fast. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

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.

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

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.

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

NIF: Impacts of chemical accidents and comparison of chemical/radiological accident approaches

International Nuclear Information System (INIS)

Lazaro, M.A.; Policastro, A.J.; Rhodes, M.

1996-01-01

The US Department of Energy (DOE) proposes to construct and operate the National Ignition Facility (NIF). The goals of the NIF are to (1) achieve fusion ignition in the laboratory for the first time by using inertial confinement fusion (ICF) technology based on an advanced-design neodymium glass solid-state laser, and (2) conduct high-energy-density experiments in support of national security and civilian applications. The primary focus of this paper is worker-public health and safety issues associated with postulated chemical accidents during the operation of NIF. The key findings from the accident analysis will be presented. Although NIF chemical accidents will be emphasized, the important differences between chemical and radiological accident analysis approaches and the metrics for reporting results will be highlighted. These differences are common EIS facility and transportation accident assessments

Impact simulation of liquid-filled containers including fluid-structure interaction--Part 1: Theory

International Nuclear Information System (INIS)

Sauve, R.G.; Morandin, G.D.; Nadeau, E.

1993-01-01

In a number of applications, the hydrodynamic effect of a fluid must be included in the structural evaluation of liquid-filled vessels undergoing transient loading. Prime examples are liquid radioactive waste transportation packages. These packages must demonstrate the ability to withstand severe accidental impact scenarios. A hydrodynamic model of the fluid is developed using a finite element discretization of the momentum equations for a three-dimensional continuum. An inviscid fluid model with an isotropic stress state is considered. A barotropic equation of state, relating volumetric strain to pressure, is used to characterize the fluid behavior. The formulation considers the continuum as a compressible medium only, so that no tension fields are permitted. The numerical technique is incorporated into the existing general-purpose three-dimensional structural computer code H3DMAP. Part 1 of the paper describes the theory and implementation along with comparisons with classical theory. Part 2 describes the experimental validations of the theoretical approach. Excellent correlation between predicted and experimental results is obtained

Implicit theories of writing and their impact on students' response to a SRSD intervention.

Science.gov (United States)

Limpo, Teresa; Alves, Rui A

2014-12-01

In the field of intelligence research, it has been shown that some people conceive intelligence as a fixed trait that cannot be changed (entity beliefs), whereas others conceive it as a malleable trait that can be developed (incremental beliefs). What about writing? Do people hold similar implicit theories about the nature of their writing ability? Furthermore, are these beliefs likely to influence students' response to a writing intervention? We aimed to develop a scale to measure students' implicit theories of writing (pilot study) and to test whether these beliefs influence strategy-instruction effectiveness (intervention study). In the pilot and intervention studies participated, respectively, 128 and 192 students (Grades 5-6). Based on existing instruments that measure self-theories of intelligence, we developed the Implicit Theories of Writing (ITW) scale that was tested with the pilot sample. In the intervention study, 109 students received planning instruction based on the self-regulated strategy development model, whereas 83 students received standard writing instruction. Students were evaluated before, in the middle, and after instruction. ITW's validity was supported by piloting results and their successful cross-validation in the intervention study. In this, intervention students wrote longer and better texts than control students. Moreover, latent growth curve modelling showed that the more the intervention students conceived writing as a malleable skill, the more the quality of their texts improved. This research is of educational relevance because it provides a measure to evaluate students' implicit theories of writing and shows their impact on response to intervention. © 2014 The British Psychological Society.

Explaining the black-white gap in cognitive test scores: Toward a theory of adverse impact.

Science.gov (United States)

Cottrell, Jonathan M; Newman, Daniel A; Roisman, Glenn I

2015-11-01

In understanding the causes of adverse impact, a key parameter is the Black-White difference in cognitive test scores. To advance theory on why Black-White cognitive ability/knowledge test score gaps exist, and on how these gaps develop over time, the current article proposes an inductive explanatory model derived from past empirical findings. According to this theoretical model, Black-White group mean differences in cognitive test scores arise from the following racially disparate conditions: family income, maternal education, maternal verbal ability/knowledge, learning materials in the home, parenting factors (maternal sensitivity, maternal warmth and acceptance, and safe physical environment), child birth order, and child birth weight. Results from a 5-wave longitudinal growth model estimated on children in the NICHD Study of Early Child Care and Youth Development from ages 4 through 15 years show significant Black-White cognitive test score gaps throughout early development that did not grow significantly over time (i.e., significant intercept differences, but not slope differences). Importantly, the racially disparate conditions listed above can account for the relation between race and cognitive test scores. We propose a parsimonious 3-Step Model that explains how cognitive test score gaps arise, in which race relates to maternal disadvantage, which in turn relates to parenting factors, which in turn relate to cognitive test scores. This model and results offer to fill a need for theory on the etiology of the Black-White ethnic group gap in cognitive test scores, and attempt to address a missing link in the theory of adverse impact. (c) 2015 APA, all rights reserved).

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.

Variational transition-state theory

International Nuclear Information System (INIS)

Truhlar, D.G.; Garrett, B.C.

1980-01-01

A general introduction to and some results from studies of a procedure called variational transition-state theory are presented. A fundamental assumption of this theory is that the net rate of forward reaction at equilibrium equals the equilibrium flux in the product direction through the transition state where the transition state is a surface in phase space dividing reactants from products. Classical generalized-transition-state-theory calculations for nine collinear systems are compared to classical trajectory calculations. This new technique should provide useful insight into the successes and failures of the conventional theory and useful quantitative estimates of possible errors on the predictions of conventional transition-state theory. This should also contribute to a more accurate theory now available for the practical calculations of chemical reaction rates and thermochemical and structural interpretations of rate processes

Exploring the chemical kinetics of partially oxidized intermediates by combining experiments, theory, and kinetic modeling.

Science.gov (United States)

Hoyermann, Karlheinz; Mauß, Fabian; Olzmann, Matthias; Welz, Oliver; Zeuch, Thomas

2017-07-19

Partially oxidized intermediates play a central role in combustion and atmospheric chemistry. In this perspective, we focus on the chemical kinetics of alkoxy radicals, peroxy radicals, and Criegee intermediates, which are key species in both combustion and atmospheric environments. These reactive intermediates feature a broad spectrum of chemical diversity. Their reactivity is central to our understanding of how volatile organic compounds are degraded in the atmosphere and converted into secondary organic aerosol. Moreover, they sensitively determine ignition timing in internal combustion engines. The intention of this perspective article is to provide the reader with information about the general mechanisms of reactions initiated by addition of atomic and molecular oxygen to alkyl radicals and ozone to alkenes. We will focus on critical branching points in the subsequent reaction mechanisms and discuss them from a consistent point of view. As a first example of our integrated approach, we will show how experiment, theory, and kinetic modeling have been successfully combined in the first infrared detection of Criegee intermediates during the gas phase ozonolysis. As a second example, we will examine the ignition timing of n-heptane/air mixtures at low and intermediate temperatures. Here, we present a reduced, fuel size independent kinetic model of the complex chemistry initiated by peroxy radicals that has been successfully applied to simulate standard n-heptane combustion experiments.

The modern alchemy: The chemical industry

International Nuclear Information System (INIS)

Valencia Giraldo, Asdrubal

2002-01-01

A brief history is presented on the development of chemistry from the antiquity, through alchemy, iatrochemistry, electrochemistry, atomic theory and the XVII, XVIII, XIX and X X centuries discoveries up to modern chemistry, fine chemistry, chemical engineering and the modern chemical industry with all of its consequences

Nuclear chemical engineering

International Nuclear Information System (INIS)

Lee, Geon Jae; Shin, Young Jun

1989-08-01

The contents of this book are introduction of chemical engineering and related chemistry on an atomic reactor, foundation of the chemistry nuclear chemical engineering, theory on nuclear engineering, the cycle of uranium and nuclear fuel, a product of nuclear division, nuclear reprocessing, management of spent fuel separation of radioisotope, materials of an atomic reactor, technology and chemistry related water in atomic reactors and utilization of radioisotope and radiation. This book has the exercises and reference books for the each chapter.

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; Risko, Chad; Norton, Joseph E.; Bré das, Jean-Luc

2012-01-01

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

Impact of entrainment on cloud droplet spectra: theory, observations, and modeling

Science.gov (United States)

Grabowski, W.

2016-12-01

Understanding the impact of entrainment and mixing on microphysical properties of warm boundary layer clouds is an important aspect of the representation of such clouds in large-scale models of weather and climate. Entrainment leads to a reduction of the liquid water content in agreement with the fundamental thermodynamics, but its impact on the droplet spectrum is difficult to quantify in observations and modeling. For in-situ (e.g., aircraft) observations, it is impossible to follow air parcels and observe processes that lead to changes of the droplet spectrum in different regions of a cloud. For similar reasons traditional modeling methodologies (e.g., the Eulerian large eddy simulation) are not useful either. Moreover, both observations and modeling can resolve only relatively narrow range of spatial scales. Theory, typically focusing on differences between idealized concepts of homogeneous and inhomogeneous mixing, is also of a limited use for the multiscale turbulent mixing between a cloud and its environment. This presentation will illustrate the above points and argue that the Lagrangian large-eddy simulation with appropriate subgrid-scale scheme may provide key insights and eventually lead to novel parameterizations for large-scale models.

Using Lagrangian Chemical Transport Modeling to Assess the Impact of Biomass Burning on Ozone and PM2.5

Science.gov (United States)

Alvarado, M. J.; Lonsdale, C. R.; Brodowski, C. M.

2017-12-01

One of the challenges of using in situ measurements to study the air quality and climate impacts of biomass burning is correctly determining the contribution of biomass burning sources to the measured ambient concentrations. This is especially important for policy purposes, as the ozone (O3) and fine particulate matter (PM2.5) from natural wildfires should not be confused with that from controllable anthropogenic sources. We have developed a Lagrangian chemical transport model called STILT-ASP that is able to quantify the impact of wildfire events on O3 and PM2.5 measurements made at surface monitoring sites, by mobile laboratories, or by aircraft. STILT-ASP is built by coupling the Stochastic Time Inverted Lagrangian Transport (STILT) model with AER's Aerosol Simulation Program (ASP), which has been used in many studies of the gas and aerosol chemistry of biomass burning smoke. Here we present recent revisions made in STILT-ASP v2.0, including the use of more detailed chemical speciation of fire emissions and biogenic emissions calculated using the MEGAN model with meteorological inputs consistent with those used to drive STILT. We will present the results of an evaluation of the performance of STILT-ASP v2.0 using surface, mobile lab, and aircraft data from the 2013 Houston DISCOVER-AQ campaign. STILT-ASP v2.0 showed good average performance for O3 during the peak of the high O3 episodes on Sept. 25-26, 2013, with a mean bias of -4 ppbv. We will also demonstrate the use of STILT-ASP to evaluate the impact of biomass burning on O3 and PM2.5 in urban areas and to assess the impact of remote fires on the boundary conditions used in Eulerian chemical transport models like CAMx.

Ecologically sustainable chemical recommendations for agricultural pest control?

Science.gov (United States)

Thomson, Linda J; Hoffmann, Ary A

2007-12-01

Effective pest control remains an essential part of food production, and it is provided both by chemicals and by natural enemies within agricultural ecosystems. These methods of control are often in conflict because of the negative impact of chemicals on natural enemies. There are already well-established approaches such as those provided by the International Organization for Biological and Integrated Control-Pesticides and Beneficial Organisms for testing, collecting, and publishing information on responses of natural enemies to chemicals based on laboratory responses of specific organisms; however, these tests do not assess the cumulative impact of chemical inputs across an entire season or consider impacts on the complex communities of natural enemies that can provide effective pest control on a farm. Here, we explore the potential of different approaches for assessing the impact of chemicals on agricultural ecosystems and we propose a simple metric for sustainable chemical use on farms that minimizes overall impact on beneficial groups. We suggest ways in which the effectiveness of metrics can be extended to include persistence and habitat features. Such metrics can assist farmers in developing targets for sustainable chemical use as demonstrated in the viticultural industry.

Chemical analysis using coincidence Doppler broadening and supporting first-principles theory: Applications to vacancy defects in compound semiconductors

International Nuclear Information System (INIS)

Makkonen, I.; Rauch, C.; Mäki, J.-M.; Tuomisto, F.

2012-01-01

The Doppler broadening of the positron annihilation radiation contains information on the chemical environment of vacancy defects trapping positrons in solids. The measured signal can, for instance, reveal impurity atoms situated next to vacancies. As compared to integrated quantities such as the positron annihilation rate or the annihilation line shape parameters, the full Doppler spectrum measured in the coincidence mode contains much more useful information for defect identification. This information, however, is indirect and complementary understanding is needed to fully interpret the results. First-principles calculations are a valuable tool in the analysis of measured spectra. One can construct an atomic-scale model for a given candidate defect, calculate from first principles the corresponding Doppler spectrum, and directly compare results between experiment and theory. In this paper we discuss recent examples of successful combinations of coincidence Doppler broadening measurements and supporting first-principles calculations. These demonstrate the predictive power of state-of-the-art calculations and the usefulness of such an approach in the chemical analysis of vacancy defects.

[The impact of germ theory in the genesis of cancer. Consequences for surgical treatment in the victorian era].

Science.gov (United States)

Pereira Poza, A

1998-01-01

We use texts by preeminent figures in Victorian surgery at the end of the nineteenth century and information about their role in disseminating the germ theory to analyse the impact of this new etiologic element in the genesis of cancer. We trace the career of William Watson Cheyne (1852-1932), a disciple of Lister, and of many other surgeons of his generation, to outline the changes in the approach to treatment for cancer, the theoretical basis for these changes, and the role of a new conceptualization of cancer in the light of the microbial theory. This theory, among many other better-known factors, helped establish the foundation for radical surgery which became widespread in oncological treatment during the final decade of the nineteenth century.

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.

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. This journal is © the Owner Societies 2011

A density functional theory-based chemical potential equalisation ...

Indian Academy of Sciences (India)

Unknown

ties both of which can be calculated through the evaluation of ... used widely for the understanding of chemical binding, reactivity ... lent binding. There have ..... where ε represents a measure of the dielectric con- stant of the ..... field strength.

Improved Optical Fiber Chemical Sensors

Science.gov (United States)

Egalon, Claudio O.; Rogowski, Robert S.

1994-01-01

Calculations, based on exact theory of optical fiber, have shown how to increase optical efficiency sensitivity of active-core, step-index-profile optical-fiber fluorosensor. Calculations result of efforts to improve efficiency of optical-fiber chemical sensor of previous concept described in "Making Optical-Fiber Chemical Sensors More Sensitive" (LAR-14525). Optical fiber chemical detector of enhanced sensitivity made in several configurations. Portion of fluorescence or chemiluminescence generated in core, and launched directly into bound electromagnetic modes that propagate along core to photodetector.

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.

Chemical precursor impact on the properties of Cu{sub 2}ZnSnS{sub 4} absorber layer

Energy Technology Data Exchange (ETDEWEB)

Vashistha, Indu B., E-mail: indu-139@yahoo.com; Sharma, S. K. [Department of Physics, Malaviya National Institute of Technology, Jaipur 302017 (India); Sharma, Mahesh C. [National Institute of Solar Energy, Gurgaon 122003 (India)

2016-04-13

In present work impact of different chemical precursor on the deposition of solar absorber layer Cu{sub 2}ZnSnS{sub 4} (CZTS) were studied by Chemical Bath Deposition (CBD) method without using expensive vacuum facilities and followed by annealing. As compared to the other deposition methods, CBD method is interesting one because it is simple, reproducible, non-hazardous, cost effective and well suited for producing large-area thin films at low temperatures, although effect of precursors and concentration plays a vital role in the deposition. So, the central theme of this work is optimizing and controlling of chemical reactions for different chemical precursors. Further Effect of different chemical precursors i.e. sulphate and chloride is analyzed by structural, morphological, optical and electrical properties. The X-ray diffraction (XRD) of annealed CZTS thin film revealed that films were polycrystalline in nature with kestarite tetragonal crystal structure. The Atomic Force micrographs (AFM) images indicated total coverage compact film and as well as growth of crystals. The band gap of annealed CZTS films was found in the range of optimal band gap by absorption spectroscopy.

Meta-Analysis of the Chemical and Non-Chemical Stressors Affecting Childhood Obesity

Science.gov (United States)

Worldwide, approximately 42 million children under the age of 5 years are considered overweight or obese. While much research has focused on individual behaviors impacting obesity, little research has emphasized the complex interactions of numerous chemical and non-chemical stres...

Strain-induced structural changes and chemical reactions. 1: Thermomechanical and kinetic models

International Nuclear Information System (INIS)

Levitas, V.I.; Nesterenko, V.F.; Meyers, M.A.

1998-01-01

Strain-induced chemical reactions were observed recently (Nesterenko et al) in experiments in the shear band in both Ti-Si and Nb-Si mixtures. Reactions can start in the solid state or after melting of at least one component. One of the aims is to find theoretically whether there are possible macroscopic mechanisms of mechanical intensification of the above and other chemical reactions due to plastic shear in the solid state. Continuum thermodynamical theory of structural changes with an athermal kinetics, which includes martensitic phase transformations, plastic strain-induced chemical reactions and polymorphic transformations, is developed at finite strains. The theory includes kinematics, criterion of structural change and extremum principle for determination of all unknown variable parameters for the case with neglected elastic strains. Thermodynamically consistent kinetic theory of thermally activated structural changes is suggested. The concept of the effective temperature is introduced which takes into account that temperature can vary significantly (on 1,000 K) during the chemical reactions under consideration. The theory will be applied in Part 2 of the paper for the description of chemical reactions in the shear band

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

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

Energy Technology Data Exchange (ETDEWEB)

Greene, Samuel M., E-mail: samuel.greene@chem.ox.ac.uk; Shan, Xiao, E-mail: xiao.shan@chem.ox.ac.uk; Clary, David C., E-mail: david.clary@chem.ox.ac.u [Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ (United Kingdom)

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.

QCD at finite isospin chemical potential

Science.gov (United States)

Brandt, Bastian B.; Endrődi, Gergely; Schmalzbauer, Sebastian

2018-03-01

We investigate the properties of QCD at finite isospin chemical potential at zero and non-zero temperatures. This theory is not affected by the sign problem and can be simulated using Monte-Carlo techniques. With increasing isospin chemical potential and temperatures below the deconfinement transition the system changes into a phase where charged pions condense, accompanied by an accumulation of low modes of the Dirac operator. The simulations are enabled by the introduction of a pionic source into the action, acting as an infrared regulator for the theory, and physical results are obtained by removing the regulator via an extrapolation. We present an update of our study concerning the associated phase diagram using 2+1 flavours of staggered fermions with physical quark masses and the comparison to Taylor expansion. We also present first results for our determination of the equation of state at finite isospin chemical potential and give an example for a cosmological application. The results can also be used to gain information about QCD at small baryon chemical potentials using reweighting with respect to the pionic source parameter and the chemical potential and we present first steps in this direction.

Safety evaluation and regulation of chemicals. 2. Impact of regulations - improvement of methods

Energy Technology Data Exchange (ETDEWEB)

Homburger, F [ed.

1985-01-01

This volume assesses the impact of new scientific knowledge on the testing and regulation of chemicals, including food additives, drugs, cosmetics, pesticides, and other commercial substances. Apart from describing the newest tests, regulations, and risk assessment strategies, chapters reflect changes forced by both the growing need for cost containment and the mounting pressure to find alternatives to animal testing. Based on an international congress, the book also brings the advantage of diversity in the background and nationality of the authors, thus allowing a view of central problems according to the different interests of academics, industry scientists, government scientists, and regulators. The book opens with coverage of national and international regulations designed to prevent and control damage to human health and the environment. Topics range from basic problems of policy design and enforcement to the specific requirements for chemical regulation in developing countries. The next chapters cover new tests, systems, and assays used in in vivo safety testing. Readers will find a critical assessment of tests used to determine teratogenicity, mutagenicity, carcinogenicity, neurotoxicity and chemical lethality. Other topics include factors operating in the public perception of chemical hazards, guidelines for decision making in the management and regulation of risks, and future trends in the methodology of safety evaluation. The volume concludes with an overview of in vitro methods for testing hepatotoxicity. Several short-term in vitro test models and limited in vivo bioassays are presented and evaluated in terms of their capacity to substitute for long-term animal studies. Expert and thorough in its coverage, the book offers a wealth of technical and practical information for toxicologists, pharmacologists, industrial policy makers, and government regulators. (orig.). With 67 figs., 34 tabs.

Residential tap water contamination following the Freedom Industries chemical spill: perceptions, water quality, and health impacts.

Science.gov (United States)

Whelton, Andrew J; McMillan, LaKia; Connell, Matt; Kelley, Keven M; Gill, Jeff P; White, Kevin D; Gupta, Rahul; Dey, Rajarshi; Novy, Caroline

2015-01-20

During January 2014, an industrial solvent contaminated West Virginia’s Elk River and 15% of the state population’s tap water. A rapid in-home survey and water testing was conducted 2 weeks following the spill to understand resident perceptions, tap water chemical levels, and premise plumbing flushing effectiveness. Water odors were detected in all 10 homes sampled before and after premise plumbing flushing. Survey and medical data indicated flushing caused adverse health impacts. Bench-scale experiments and physiochemical property predictions showed flushing promoted chemical volatilization, and contaminants did not appreciably sorb into cross-linked polyethylene (PEX) pipe. Flushing reduced tap water 4-methylcyclohexanemethanol (4-MCHM) concentrations within some but not all homes. 4-MCHM was detected at unflushed (waters contained less 4-MCHM than the 1000 μg/L Centers for Disease Control drinking water limit, but one home exceeded the 120 μg/L drinking water limit established by independent toxicologists. Nearly all households refused to resume water use activities after flushing because of water safety concerns. Science based flushing protocols should be developed to expedite recovery, minimize health impacts, and reduce concentrations in homes when future events occur.

Politics, Security, Theory

DEFF Research Database (Denmark)

Wæver, Ole

2011-01-01

theory is found to ‘act politically’ through three structural features that systematically shape the political effects of using the theory. The article further discusses – on the basis of the preceding articles in the special issue – three emerging debates around securitization theory: ethics......This article outlines three ways of analysing the ‘politics of securitization’, emphasizing an often-overlooked form of politics practised through theory design. The structure and nature of a theory can have systematic political implications. Analysis of this ‘politics of securitization......’ is distinct from both the study of political practices of securitization and explorations of competing concepts of politics among security theories. It means tracking what kinds of analysis the theory can produce and whether such analysis systematically impacts real-life political struggles. Securitization...

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...... ante (“hidden characteristics”) as well as ex post information asymmetry (“hidden action”), and examines conditions under which various kinds of incentive instruments and monitoring arrangements can be deployed to minimize the welfare loss. Its clear predictions and broad applicability have allowed...... agency theory to enjoy considerable scientific impact on social science; however, it has also attracted considerable criticism....

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...... ante (‘hidden characteristics’) as well as ex post information asymmetry (‘hidden action’), and examines conditions under which various kinds of incentive instruments and monitoring arrangements can be deployed to minimize the welfare loss. Its clear predictions and broad applicability have allowed...... agency theory to enjoy considerable scientific impact on social science; however, it has also attracted considerable criticism....

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

Science.gov (United States)

Jia, Weile; Lin, Lin

2017-10-01

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

Game Theory (2/2)

CERN Document Server

CERN. Geneva

2014-01-01

This lecture series will present the main directions of Algorithmic Game Theory, a new field that has emerged in the last two decades at the interface of Game Theory and Computer Science, because of the unprecedented growth in size, complexity, and impact of the Internet and the Web. These include the price of anarchy (what is the impact of selfishness on a system of competing entities), computational complexity (can the market find a reasonable solution), mechanisms and auctions (what incentives to give to selfish individuals).

Game Theory (1/2)

CERN Document Server

CERN. Geneva

2014-01-01

This lecture series will present the main directions of Algorithmic Game Theory, a new field that has emerged in the last two decades at the interface of Game Theory and Computer Science, because of the unprecedented growth in size, complexity, and impact of the Internet and the Web. These include the price of anarchy (what is the impact of selfishness on a system of competing entities), computational complexity (can the market find a reasonable solution), mechanisms and auctions (what incentives to give to selfish individuals).

Multiple chemical sensitivity, en veldefineret lidelse?

DEFF Research Database (Denmark)

Kolstad, Henrik A.; Silberschmidt, Martin; Nielsen, Jesper Bo

2006-01-01

, even though a number of theories have been proposed. The authors of this review conclude that this is a functional condition. These patients need information and treatment in accordance with this fact. Instead of being advised how to avoid exposure to chemicals, they should be properly trained...... in appropriate confrontation with the chemicals encountered in everyday life....

Kinetic theory of radiation effects

International Nuclear Information System (INIS)

Mansur, L.K.

1987-01-01

To help achieve the quantitative and mechanistic understanding of these processes, the kinetic theory of radiation effects has been developed in the DOE basic energy sciences radiation effects and fusion reactor materials programs, as well as in corresponding efforts in other countries. This discipline grapples with a very wide range of phenomena and draws on numerous sub-fields of theory such as defect physics, diffusion, elasticity, chemical reaction rates, phase transformations and thermodynamics. The theory is cast in a mathematical framework of continuum dynamics. Issues particularly relevant to the present inquiry can be viewed from the standpoints of applications of the theory and areas requiring further progress

Teaching chemical reactions in the laboratory: linking theory and practice in teacher’s education and didactic action

Directory of Open Access Journals (Sweden)

Cleonice Puggian

2013-03-01

Full Text Available This paper presents the results of an investigation about chemistry teaching laboratory, describing the potential of a methodology that combines theoretical and hands on activities about chemical reactions. This proposal explores the curriculum content of high school chemistry, highlighting the teaching of chemical reactions, seeking the establishment of inter-relationships between the theoretical and practical knowledge inherent in the processes of school knowledge in Chemistry, challenging teachers to think about experimental activities not as an isolated moment in their class, but as an integral part of it. The methodology was qualitative in nature, adopting semi-structured interviews as instruments for data collection. The research was conducted with eight teachers of chemistry and seventy students from the second grade of high school from a technical school in Rio de Janeiro state. The results of this study indicate that this approach appears as an alternative to conducting laboratory experimental activities, contributing to a more formative and informative, less technical and fragmented teaching of chemistry in Basic Education. The research also shows that this approach supports teachers on their reflection of teaching practices, as well as on the planning and execution of experimental activities. We conclude that pedagogical proposals that articulate theory and practice are more effective in promoting the learning of high school students.

Impacts on health and safety from transfer/consolidation of nuclear materials and hazardous chemicals

International Nuclear Information System (INIS)

Gallucci, R.H.V.

1994-11-01

Environmental restoration plans at the US Department of Energy (USDOE) Hanford Site calls for transfer/consolidation of ''targets/threats,'' namely nuclear materials and hazardous chemicals. Reductions in the health and safety hazards will depend on the plans implemented. Pacific Northwest Laboratory (PNL) estimated these potential impacts, assuming implementation of the current reference plan and employing ongoing risk and safety analyses. The results indicated the potential for ''significant'' reductions in health and safety hazards in the long term (> 25 years) and a potentially ''noteworthy'' reduction in health hazard in the short term (≤ 25 years)

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. SHWETA DHILLON. Articles written in Journal of Chemical Sciences. Volume 129 Issue 8 August 2017 pp 1277-1292 REGULAR ARTICLE. Theory for electrochemical impedance spectroscopy of heterogeneous electrode with distributed capacitance and charge transfer ...

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. Lakshminarayanan Akilandeswari. Articles written in Journal of Chemical Sciences. Volume 121 Issue 5 September 2009 pp 859-866. Fluorine effect on pericyclic and pseudopericyclic processes: Evidences and ab initio theory · Lakshminarayanan Akilandeswari Madhavan ...

The impact of chemical cleaning on separation efficiency and properties of reverse osmosis membrane

KAUST Repository

Baatiyyah, Hani

2018-04-01

One of most major concerns from both cost-effective and technical point of view in membrane process industry is membrane cleaning. The aim of the project was to investigate the variations in membrane surface properties and separation efficiency of reverse osmosis membrane. Compativtive analysis have to be performed on four RO membrane before and after exposing the virgin membrane into chemical cleaning to identify and analysis the impact of the chemical cleaning on the performance of RO membrane. Commerical chemical cleaning used in this project were caustic and acidic cleaning agent. The project’s aim is the investigation of simulation software’s precision for the four membranes performance projection at different conditions of the feed water. The assessment of the membranes performance was done in the Innovation Cluster at pilot plant that was industrial in size. The main commercial elements used were the thin-film composite membranes with a spiral-wound of 8-inch polyamide. Ultrafiltration (UF) and seawater RO membrane pretreatment process was done for the red sea sourced feed water. A pressure vessel dimensioned at 8-inch was operated in conjunction with an individual element at 8 -20 m3/hr feed flow rate, with an 8 to 12 % recovery and an average 35,000-42,000 mg/L of total dissolved solids (TDS) composition for the feed water. To achieve the project’s aim in assessing the membranes, three phase experimental stages were completed. The membranes performance was assessed in terms of their water flux, salt rejection, boron rejection, bicarbonate rejection and permeate quality. In addition, the membrane surfaces were characterized after exposing the fresh membranes with a chemical cleaning reagent. The experimental results showed an increase in both permeate flow and salt passage for all studied elements. The changes in the membranes performance were systematically explained based on the changes in the charge density and chemical structure of the membranes

Impacts of Storm Surge Mitigation Strategies on Aboveground Storage Tank Chemical Spill Transport

Science.gov (United States)

Do, C.; Bass, B. J.; Bernier, C.; Samii, A.; Dawson, C.; Bedient, P. B.

2017-12-01

The Houston Ship Channel (HSC), located in the hurricane-prone Houston-Galveston region of the upper Texas Coast, is one of the busiest waterways in the United States and is home to one of the largest petrochemical complexes in the world. Due to the proximity of the HSC to Galveston Bay and the Gulf of Mexico, chemical spills resulting from storm surge damage to aboveground storage tanks (ASTs) pose serious threats to the environment, residential communities, and national/international markets whose activities in the HSC generate billions of dollars annually. In an effort to develop a comprehensive storm surge mitigation strategy for Galveston Bay and its constituents, Rice University's Severe Storm Prediction, Education, and Evacuation from Disasters Center proposed two structural storm surge mitigation concepts, the Mid Bay Structure (MBS) and the Lower Bay Structure (LBS) as components of the Houston-Galveston Area Protection System (H-GAPS) project. The MBS consists of levees along the HSC and a navigational gate across the channel, and the LBS consists of a navigation gate and environmental gates across Bolivar Road. The impacts of these two barrier systems on the fate of AST chemical spills in the HSC have previously been unknown. This study applies the coupled 2D SWAN+ADCIRC model to simulate hurricane storm surge circulation within the Gulf of Mexico and Galveston Bay due to a synthetic storm which results in approximately 250-year surge levels in Galveston Bay. The SWAN+ADCIRC model is run using high-resolution computational meshes that incorporate the MBS and LBS scenarios, separately. The resulting wind and water velocities are then fed into a Lagrangian particle transport model to simulate the spill trajectories of the ASTs most likely to fail during the 250-year proxy storm. Results from this study illustrate how each storm surge mitigation strategy impacts the transport of chemical spills (modeled as Lagrangian particles) during storm surge as

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.

Graph theory for alternating hydrocarbons with attached ports

NARCIS (Netherlands)

Hesselink, Wim H.

Properties of molecules of certain hydrocarbons give rise to difficult questions in graph theory. This paper is primarily devoted to the graph theory, but the physico-chemical motivation, which is somewhat speculative, is also presented. Molecules of unsaturated hydrocarbons exhibit alternating

Integrating Implicit Leadership Theories, Leader-Member Exchange, Self-Efficacy, and Attachment Theory to Predict Job Performance.

Science.gov (United States)

Khorakian, Alireza; Sharifirad, Mohammad Sadegh

2018-01-01

The impact of implicit leadership theories on performance and the mechanism linking them have received insufficient theoretical and research attention. Drawing on Bandura's social cognitive theory, the present study contributes theory through examining the assertion that higher congruence between followers' implicit leadership theory and the characteristics of supervisors enhance job performance through higher quality of leader-member exchange and self-efficacy. Moreover, in the proposed model, attachment insecurity was considered as the antecedent of the congruence and leader-member exchange in addition to the moderator of the relationship between them. Capitalizing upon Structural Equation Modeling (SEM), this study tested the model in a field study using a sample of employees in knowledge-oriented firms in Iran. The results suggest that the congruence between followers' implicit leadership theory and the characteristics of supervisors does not directly impact performance and leader-member exchange and self-efficacy are the full mediators. The results also showed that attachment insecurity is the predictor of neither the congruence nor the leader-member exchange. Additionally, attachment insecurity moderates the relationship between these two variables in a way that when attachment insecurity is high, the congruence has more positive impact on leader-member exchange.

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.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. NAGAIYAN SEKAR. Articles written in Journal of Chemical Sciences. Volume 129 Issue 9 September 2017 pp 1349-1361 Regular Aricle. Enhanced NLO response in BODIPY-coumarin hybrids: density functional theory approach · YOGESH ERANDE NAGAIYAN SEKAR.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

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.

Ethical implications of democratic theory for U.S. public participation in environmental impact assessment

International Nuclear Information System (INIS)

Hourdequin, Marion; Landres, Peter; Hanson, Mark J.; Craig, David R.

2012-01-01

Traditional mechanisms for public participation in environmental impact assessment under U.S. federal law have been criticized as ineffective and unable to resolve conflict. As these mechanisms are modified and new approaches developed, we argue that participation should be designed and evaluated not only on practical grounds of cost-effectiveness and efficiency, but also on ethical grounds based on democratic ideals. In this paper, we review and synthesize modern democratic theory to develop and justify four ethical principles for public participation: equal opportunity to participate, equal access to information, genuine deliberation, and shared commitment. We then explore several tensions that are inherent in applying these ethical principles to public participation in EIA. We next examine traditional NEPA processes and newer collaborative approaches in light of these principles. Finally, we explore the circumstances that argue for more in-depth participatory processes. While improved EIA participatory processes do not guarantee improved outcomes in environmental management, processes informed by these four ethical principles derived from democratic theory may lead to increased public engagement and satisfaction with government agency decisions. - Highlights: ► Four ethical principles based on democratic theory for public participation in EIA. ► NEPA and collaboration offer different strengths in meeting these principles. ► We explore tensions inherent in applying these principles. ► Improved participatory processes may improve public acceptance of agency decisions.

Climatic impact on isovolumetric weathering of a coarse-grained schist in the northern Piedmont Province of the central Atlantic states

Science.gov (United States)

Cleaves, E.T.

1993-01-01

The possible impact of periglacial climates on the rate of chemical weathering of a coarse-grained plagioclase-muscovite-quartz schist has been determined for a small watershed near Baltimore, Maryland. The isovolumetric chemical weathering model formulated from the geochemical mass balance study of the watershed shows that the weathering front advances at a velocity of 9.1 m/m.y., if the modern environmental parameters remain the same back through time. However, recent surficial geological mapping demonstrates that periglacial climates have impacted the area. Such an impact significantly affects two key chemical weathering parameters, the concentration of CO2 in the soil and groundwater moving past the weathering front. Depending upon the assumptions used in the model, the rate of saprolitization varies from 2.2 to 5.3 m/m.y. The possible impact of periglacial processes suggested by the chemical weathering rates indicates a need to reconsider theories of landscape evolution as they apply to the northern Piedmont Province of the mid-Atlantic states. I suggest that from the Late Miocene to the present that the major rivers have become incised in their present locations; this incision has enhanced groundwater circulation and chemical weathering such that crystalline rocks beneath interfluvial areas remain mantled by saprolite; and the saprolite mantle has been partially stripped as periglacial conditions alternate with humid-temperate conditions. ?? 1993.

Scientific pluralism and the Chemical Revolution.

Science.gov (United States)

Kusch, Martin

2015-02-01

In a number of papers and in his recent book, Is Water H2O? Evidence, Realism, Pluralism (2012), Hasok Chang has argued that the correct interpretation of the Chemical Revolution provides a strong case for the view that progress in science is served by maintaining several incommensurable "systems of practice" in the same discipline, and concerning the same region of nature. This paper is a critical discussion of Chang's reading of the Chemical Revolution. It seeks to establish, first, that Chang's assessment of Lavoisier's and Priestley's work and character follows the phlogistonists' "actors' sociology"; second, that Chang simplifies late-eighteenth-century chemical debates by reducing them to an alleged conflict between two systems of practice; third, that Chang's evidence for a slow transition from phlogistonist theory to oxygen theory is not strong; and fourth, that he is wrong to assume that chemists at the time did not have overwhelming good reasons to favour Lavoisier's over the phlogistonists' views. Copyright © 2014 Elsevier Ltd. All rights reserved.

Field theoretical methods in chemical physics

International Nuclear Information System (INIS)

Paul, R.

1982-01-01

Field theory will become an important tool for the chemist, and this book presents a clear and thorough account of the theory itself and its applications for solving a wide variety of chemical problems. The author has brought together the foundations upon which the many and varied applications of field theory have been built, giving more intermediate steps than is usual in the derivations. This makes the book easily accessible to anyone with a background of calculus, statistical thermodynamics and elementary quantum chemistry. (orig./HK)

New theories for smectic and nematic liquid crystalline polymers

International Nuclear Information System (INIS)

Dowell, F.

1987-01-01

A summary of results from new statistical-physics theories for both backbone and side-chain liquid crystalline polymers (LCPs) and for mixtures with LCPs is presented. Thermodynamic and molecular ordering properties (including odd-even effects) have been calculated as a function of pressure, density, temperature, and molecule chemical structures (including degree of polymerization and the following properties of the chemical structures of the repeat units: lengths and shapes, intra-chain rotation energies, dipole moments, site-site polarizabilities and Lennard-Jones potentials, etc.) in nematic and multiple smectic-A LC phases and in the isotropic liquid phase. These theories can also be applied to combined LCPs. Since these theories have no ad hoc or arbitrarily adjustable parameters, these theories have been used to design new LCPs and new solvents and to predict and explain properties

Molecular theory of graphene oxide.

Science.gov (United States)

Sheka, Elena F; Popova, Nadezhda A

2013-08-28

Applied to graphene oxide, the molecular theory of graphene considers its oxide as a final product in the succession of polyderivatives related to a series of oxidation reactions involving different oxidants. The graphene oxide structure is created in the course of a stepwise computational synthesis of polyoxides of the (5,5) nanographene molecule governed by an algorithm that takes into account the molecule's natural radicalization due to the correlation of its odd electrons, the extremely strong influence of the structure on properties, and a sharp response of the molecule behavior on small actions of external factors. Taking these together, the theory has allowed for a clear, transparent and understandable explanation of the hot points of graphene oxide chemistry and suggesting reliable models of both chemically produced and chemically reduced graphene oxides.

Chemical dynamics in the gas phase: Time-dependent quantum mechanics of chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Gray, S.K. [Argonne National Laboratory, IL (United States)

1993-12-01

A major goal of this research is to obtain an understanding of the molecular reaction dynamics of three and four atom chemical reactions using numerically accurate quantum dynamics. This work involves: (i) the development and/or improvement of accurate quantum mechanical methods for the calculation and analysis of the properties of chemical reactions (e.g., rate constants and product distributions), and (ii) the determination of accurate dynamical results for selected chemical systems, which allow one to compare directly with experiment, determine the reliability of the underlying potential energy surfaces, and test the validity of approximate theories. This research emphasizes the use of recently developed time-dependent quantum mechanical methods, i.e. wave packet methods.

Hispanic Culture and Relational Cultural Theory

Science.gov (United States)

Ruiz, Elizabeth

2005-01-01

Traditional personality theories do not consider the impact of culture on personality development. Yet, to provide culturally relevant services to the increasing Hispanic population in the U.S., more culturally relevant theories must be identified. This paper presents Relational Cultural Theory (RCT) as an alternative model to understanding…

Revisiting the chemical reactivity indices as the state function derivatives. The role of classical chemical hardness

Energy Technology Data Exchange (ETDEWEB)

Malek, Ali; Balawender, Robert, E-mail: rbalawender@ichf.edu.pl [Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, PL-01-224 Warsaw (Poland)

2015-02-07

The chemical reactivity indices as the equilibrium state-function derivatives are revisited. They are obtained in terms of the central moments (fluctuation formulas). To analyze the role of the chemical hardness introduced by Pearson [J. Am. Chem. Soc. 105, 7512 (1983)], the relations between the derivatives up to the third-order and the central moments are obtained. As shown, the chemical hardness and the chemical potential are really the principal indices of the chemical reactivity theory. It is clear from the results presented here that the chemical hardness is not the derivative of the Mulliken chemical potential (this means also not the second derivative of the energy at zero-temperature limit). The conventional quadratic dependence of energy, observed at finite temperature, reduces to linear dependence on the electron number at zero-temperature limit. The chemical hardness plays a double role in the admixture of ionic states to the reference neutral state energy: it determines the amplitude of the admixture and regulates the damping of its thermal factor.

Revisiting the chemical reactivity indices as the state function derivatives. The role of classical chemical hardness

International Nuclear Information System (INIS)

Malek, Ali; Balawender, Robert

2015-01-01

The chemical reactivity indices as the equilibrium state-function derivatives are revisited. They are obtained in terms of the central moments (fluctuation formulas). To analyze the role of the chemical hardness introduced by Pearson [J. Am. Chem. Soc. 105, 7512 (1983)], the relations between the derivatives up to the third-order and the central moments are obtained. As shown, the chemical hardness and the chemical potential are really the principal indices of the chemical reactivity theory. It is clear from the results presented here that the chemical hardness is not the derivative of the Mulliken chemical potential (this means also not the second derivative of the energy at zero-temperature limit). The conventional quadratic dependence of energy, observed at finite temperature, reduces to linear dependence on the electron number at zero-temperature limit. The chemical hardness plays a double role in the admixture of ionic states to the reference neutral state energy: it determines the amplitude of the admixture and regulates the damping of its thermal factor

SO(2N) and SU(N) gauge theories

OpenAIRE

Lau, Richard; Teper, Michael

2013-01-01

We present our preliminary results of SO(2N) gauge theories, approaching the large-N limit. SO(2N) theories may help us to understand QCD at finite chemical potential since there is an orbifold equivalence between SO(2N) and SU(N) gauge theories at large-N and SO(2N) theories do not have the sign problem present in QCD. We consider the string tensions, mass spectra, and deconfinement temperatures in the SO(2N) pure gauge theories in 2+1 dimensions, comparing them to their corresponding SU(N) ...

Fluctuation induced critical behavior at nonzero temperature and chemical potential

International Nuclear Information System (INIS)

Splittorff, K.; Lenaghan, J.T.; Wirstam, J.

2003-01-01

We discuss phase transitions in relativistic systems as a function of both the chemical potential and temperature. The presence of a chemical potential explicitly breaks Lorentz invariance and may additionally break other internal symmetries. This introduces new subtleties in the determination of the critical properties. We discuss separately three characteristic effects of a nonzero chemical potential. First, we consider only the explicit breaking of Lorentz invariance using a scalar field theory with a global U(1) symmetry. Second, we study the explicit breaking of an internal symmetry in addition to Lorentz invariance using two-color QCD at nonzero baryonic chemical potential. Finally, we consider the spontaneous breaking of a symmetry using three-color QCD at nonzero baryonic and isospin chemical potential. For each case, we derive the appropriate three-dimensional effective theory at criticality and study the effect of the chemical potential on the fixed point structure of the β functions. We find that the order of the phase transition is not affected by the explicit breaking of Lorentz invariance but is sensitive to the breaking of additional symmetries by the chemical potential

Emil Fischer and the "art of chemical experimentation".

Science.gov (United States)

Jackson, Catherine M

2017-03-01

What did nineteenth-century chemists know? This essay uses Emil Fischer's classic study of the sugars in 1880s and 90s Germany to argue that chemists' knowledge was not primarily vested in the theories of valence, structure, and stereochemistry that have been the subject of so much historical and philosophical analysis of chemistry in this period. Nor can chemistry be reduced to a merely manipulative exercise requiring little or no intellectual input. Examining what chemists themselves termed the "art of chemical experimentation" reveals chemical practice as inseparable from its cognitive component, and it explains how chemists integrated theory with experiment through reason.

Impact of phenomenological theory of turbulence on pragmatic approach to fluvial hydraulics

Science.gov (United States)

Ali, Sk Zeeshan; Dey, Subhasish

2018-04-01

The phenomenological theory of turbulence (PTT) remains a long-standing and fascinating theory in turbulence research. In this review article, we highlight the state-of-the-science of the impact of the PTT on the pragmatic approach to fluvial hydraulics, explored over recent decades, discussing the salient and the subtle roles that the turbulence plays in governing many physical processes. To acquire a theoretical explanation of this pragmatic approach necessitates an intuitive thought that can bring together the background mechanisms of all the physical processes under one law—a thought that is capable of finding their inextricable links with the turbulent energy spectrum. We begin here with emphasizing the spectral and the co-spectral origin of the well-recognized laws of the wall, the resistance equation, and the turbulence intensities by portraying the typical momentum transfer mechanism of eddies in a turbulent flow. Next, we focus on the scaling laws of key fluvial processes derived from the perspective of the PTT, enlightening their physical insight and ability to judge how far the so-called empirical formulas can be used with confidence. The PTT has been able to disclose the origin of several primeval empirical formulas that have been used over many years without having any theoretical clarification and confirmation. Finally, we make an effort to describe some unsolved issues to be resolved as a future scope of research.

Assessing the impact of chemical pollution on benthic invertebrates from three different European rivers using a weight-of-evidence approach

Czech Academy of Sciences Publication Activity Database

Wolfram, G.; Höss, S.; Orendt, C.; Schmitt, C.; Adámek, Zdeněk; Bandow, N.; Grossschartner, M.; Kukkonen, J. V. K.; Leloup, V.; López Doval, J. C.; Munoz, I.; Traunspurger, W.; Tuikka, A.; Van Liefferinge, C.; von der Ohe, P. C.; de Deckere, E.

2012-01-01

Roč. 438, X (2012), s. 498-509 ISSN 0048-9697 Institutional support: RVO:68081766 Keywords : Benthic macroinvertebrates * Nematodes * Chemical pollution * Bioassays * Sediment-quality triad (SQT) * Weight of evidence (WoE) Subject RIV: EH - Ecology, Behaviour Impact factor: 3.258, year: 2012

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.

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

International Nuclear Information System (INIS)

Castellanos-Rubio, I.; Insausti, M.; Muro, I. Gil de; Arias-Duque, D. Carolina; Hernández-Garrido, Juan Carlos; Rojo, T.; Lezama, L.

2015-01-01

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

Chemical Risk Assessment: Traditional vs Public Health ...

Science.gov (United States)

Preventing adverse health impacts from exposures to environmental chemicals is fundamental to protecting individual and public health. When done efficiently and properly, chemical risk assessment enables risk management actions that minimize the incidence and impacts of environmentally-induced diseases related to chemical exposure. However, traditional chemical risk assessment is faced with multiple challenges with respect to predicting and preventing disease in human populations, and epidemiological studies increasingly report observations of adverse health effects at exposure levels predicted from animal studies to be safe for humans. This discordance reinforces concerns about the adequacy of contemporary risk assessment practices (Birnbaum, Burke, & Jones, 2016) for protecting public health. It is becoming clear that to protect public health more effectively, future risk assessments will need to use the full range of available data, draw on innovative methods to integrate diverse data streams, and consider health endpoints that also reflect the range of subtle effects and morbidities observed in human populations. Given these factors, there is a need to reframe chemical risk assessment to be more clearly aligned with the public health goal of minimizing environmental exposures associated with disease. Preventing adverse health impacts from exposures to environmental chemicals is fundamental to protecting individual and public health. Chemical risk assessments

Computer integrated manufacturing in the chemical industry : Theory & practice

NARCIS (Netherlands)

Ashayeri, J.; Teelen, A.; Selen, W.J.

1995-01-01

This paper addresses the possibilities of implementing Computer Integrated Manufacturing in the process industry, and the chemical industry in particular. After presenting some distinct differences of the process industry in relation to discrete manufacturing, a number of focal points are discussed.

Impact of TiO2 on the chemical and biological transformation of formulated chiral-metalaxyl in agricultural soils.

Science.gov (United States)

Huang, Junxing; Zhang, Xu; Liang, Chuanzhou; Hu, Jun

2018-04-15

The impacts of TiO 2 on the chemical and biological transformation of racemic metalaxyl wettable powder (rac-metalaxyl WP) in agricultural soils, and soil microorganisms were investigated. Under simulated solar irradiation, TiO 2 highly promoted the transformation of rac-metalaxyl WP without changing the enantiomer fraction, with the promotion amplitude (60-1280%) being dependent on TiO 2 characteristics. TiO 2 characteristics showed different influence on the transformation of rac-metalaxyl WP in soils and aqueous solutions because their characteristics changed differently in soils. The impact of the mancozeb and other co-constituents on the transformation of rac-metalaxyl WP was smaller in soil media than in aqueous solution. Autoclave sterilization changed soil properties and subsequently weakened the promotion effects of TiO 2 on the chemical transformations of rac-metalaxyl WP to 0-233%. Microorganism biomass and bacterial community were not statistically significant changed by TiO 2 exposure regardless of rac-metalaxyl WP, suggesting that the promotional effects occurred mainly through chemical processes. The results also showed TiO 2 -soil interactions may be strengthened with TiO 2 (Degussa P25) aging time in soils, which decreased its promotion amplitude from 1060% (without aging) to 880% (aging for 20 days). Intermediate formed in soil biological transformation process was different from that in TiO 2 photocatalysis process. Copyright © 2018 Elsevier B.V. All rights reserved.

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.

Impact of landsliding on chemical weathering in the volcanic island of Reunion

Science.gov (United States)

Gayer, E.; Lucas, A.; Bouchez, J.; Sy, A.; Louvat, P.; Gaillardet, J.; Dosseto, A.; Kuessner, M.; Michon, L.; Yokochi, R.

2017-12-01

Tropical precipitation regimes allow for strong erosion that creates dramatic landscapes. Understanding and quantifying erosion processes in tropical volcanic islands is important for both scientific challenges (e.g. regarding their implications for global biogeochemical cycles and their links with climate) and societal matters (e.g. socio-economic and ecosystem damages in highly populated areas). Despite the fact that the link between chemical weathering and physical erosion has long been studied, most research has focused on active mountain ranges. Here we use Reunion Island as a natural laboratory to explore this link in a tectonically inactive environment.In Reunion, estimates show that intense erosion rates are mainly due to stochastic bedrock landsliding. Although landslides affect only a small portion of the landscape they supply rivers with huge amounts of fresh broken rocks and organic matter, which are then available for chemical alteration and for transport. In this study, we measured water chemistry of several streams in Reunion and of landslide seepage water sampled on 2 majors landslides ("Grand Éboulis" and "Mahavel", both > 50 yrs old). Seepage samples from Grand Éboulis show high Total Dissolved Solids (TDS) compared to local streams, in agreement with previous observations showing that landslides promote chemical weathering [1]. However, the low TDS of the Mahavel seep water samples compared to local streams, suggest that the impact of landslides on weathering fluxes may strongly depend on the rate at which landslide debris are transferred downstream and their subsequent residence time in the catchment. In order to calculate such sediment transfer rates in Mahavel, we developed an automated photogrammetric workflow allowing for deriving Digital Elevation Models from historical aerial photos. Using the 30 years of images archived at the Institut Geographique National (5 campaigns), we will be able to delineate the extent of landslide debris, to

Ethical implications of democratic theory for U.S. public participation in environmental impact assessment

Energy Technology Data Exchange (ETDEWEB)

Hourdequin, Marion, E-mail: Marion.Hourdequin@ColoradoCollege.edu [Aldo Leopold Wilderness Research Institute, Rocky Mountain Research Station, USDA Forest Service, 790 East Beckwith, Missoula, MT 59801 (United States); Department of Philosophy, Colorado College, 14 E. Cache La Poudre St., Colorado Springs, CO 80903 (United States); Landres, Peter [Aldo Leopold Wilderness Research Institute, Rocky Mountain Research Station, USDA Forest Service, 790 East Beckwith, Missoula, MT 59801 (United States); Hanson, Mark J. [Department of Philosophy, University of Montana, Missoula, MT 59812 (United States); Craig, David R. [Aldo Leopold Wilderness Research Institute, Rocky Mountain Research Station, USDA Forest Service, 790 East Beckwith, Missoula, MT 59801 (United States)

2012-07-15

Traditional mechanisms for public participation in environmental impact assessment under U.S. federal law have been criticized as ineffective and unable to resolve conflict. As these mechanisms are modified and new approaches developed, we argue that participation should be designed and evaluated not only on practical grounds of cost-effectiveness and efficiency, but also on ethical grounds based on democratic ideals. In this paper, we review and synthesize modern democratic theory to develop and justify four ethical principles for public participation: equal opportunity to participate, equal access to information, genuine deliberation, and shared commitment. We then explore several tensions that are inherent in applying these ethical principles to public participation in EIA. We next examine traditional NEPA processes and newer collaborative approaches in light of these principles. Finally, we explore the circumstances that argue for more in-depth participatory processes. While improved EIA participatory processes do not guarantee improved outcomes in environmental management, processes informed by these four ethical principles derived from democratic theory may lead to increased public engagement and satisfaction with government agency decisions. - Highlights: Black-Right-Pointing-Pointer Four ethical principles based on democratic theory for public participation in EIA. Black-Right-Pointing-Pointer NEPA and collaboration offer different strengths in meeting these principles. Black-Right-Pointing-Pointer We explore tensions inherent in applying these principles. Black-Right-Pointing-Pointer Improved participatory processes may improve public acceptance of agency decisions.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences; Volume 123; Issue 5 ... The geometries of the reactant, products and transition states involved in the decomposition pathways are optimized and characterized at MP2 level of theory using ... Single point energy calculations have been performed at G2(MP2) level of theory.

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.

Exploring the planetary boundary for chemical pollution

DEFF Research Database (Denmark)

Diamond, Miriam L.; de Wit, Cynthia A.; Molander, Sverker

2015-01-01

Rockström et al. (2009a, 2009b) have warned that humanity must reduce anthropogenic impacts defined by nine planetary boundaries if "unacceptable global change" is to be avoided. Chemical pollution was identified as one of those boundaries for which continued impacts could erode the resilience...... of ecosystems and humanity. The central concept of the planetary boundary (or boundaries) for chemical pollution (PBCP or PBCPs) is that the Earth has a finite assimilative capacity for chemical pollution, which includes persistent, as well as readily degradable chemicals released at local to regional scales......, which in aggregate threaten ecosystem and human viability. The PBCP allows humanity to explicitly address the increasingly global aspects of chemical pollution throughout a chemical's life cycle and the need for a global response of internationally coordinated control measures. We submit that sufficient...

Research on the impact of LMX leadership theory on mutual trust and organisational commitment of employees in Bosnia and Herzegovina

Science.gov (United States)

Strukan, E.; Nikolić, M.

2017-05-01

The paper presents the theoretical foundations of leadership based on the LMX exchange leader-member theory which essentially involves leadership process where a continuous and creative interaction between leaders and followers is at the centre of attention, during which the leader, among other things, affects the degree of mutual trust and organisational commitment and the quality of relationships in his/her organisation, which actually has a direct impact on organisational performances, effectiveness of the organisation’s business and its market positioning. Also, the paper presents the results of research conducted in organisations in Bosnia and Herzegovina, which undoubtedly point to the fact that the dimensions of leadership based on the LMX exchange leader-member theory, is strongly correlated with the dimensions of mutual trust and organisational commitment, and to have a significant positive impact on them, and therefore on organisational performances and effectiveness of business organisations that were included in this study.

Reframing Quality and Impact: The Place of Theory in Education Research

Science.gov (United States)

Wright, Jan

2008-01-01

In March 2004, Stephen Ball and others presented a symposium at the conference of the British Educational Research Association (BERA) on the necessity of theory in educational research. Like Ball, I have observed that theory, not just social theory, is a difficult space and one that divides researchers (those comfortable with theory and those less…

Proper Use of Capillary Number in Chemical Flooding

Directory of Open Access Journals (Sweden)

Hu Guo

2017-01-01

Full Text Available Capillary number theory is very important for chemical flooding enhanced oil recovery. The difference between microscopic capillary number and the microscopic one is easy to confuse. After decades of development, great progress has been made in capillary number theory and it has important but sometimes incorrect application in EOR. The capillary number theory was based on capillary tube bundles and Darcy’s law hypothesis, and this should always be kept in mind when used in chemical flooding EOR. The flow in low permeability porous media often shows obvious non-Darcy effects, which is beyond Darcy’s law. Experiments data from ASP flooding and SP flooding showed that remaining oil saturation was not always decreasing as capillary number kept on increasing. Relative permeability was proved function of capillary number; its rate dependence was affected by capillary end effects. The mobility control should be given priority rather than lowering IFT. The displacement efficiency was not increased as displacement velocity increased as expected in heavy oil chemical flooding. Largest capillary number does not always make highest recovery in chemical flooding in heterogeneous reservoir. Misuse of CDC in EOR included the ignorance of mobility ratio, Darcy linear flow hypothesis, difference between microscopic capillary number and the microscopic one, and heterogeneity caused flow regime alteration. Displacement of continuous oil or remobilization of discontinuous oil was quite different.

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

ŽAMPA’S SYSTEMS THEORY: A COMPREHENSIVE THEORY OF MEASUREMENT IN DYNAMIC SYSTEMS

Directory of Open Access Journals (Sweden)

Renata Rychtáriková

2018-04-01

Full Text Available The article outlines in memoriam Prof. Pavel Žampa’s concepts of system theory which enable us to devise a measurement in dynamic systems independently of the particular system behaviour. From the point of view of Žampa’s theory, terms like system time, system attributes, system link, system element, input, output, sub-systems, and state variables are defined. In Conclusions, Žampa’s theory is discussed together with another mathematical approaches of qualitative dynamics known since the 19th century. In Appendices, we present applications of Žampa’s technical approach to measurement of complex dynamical (chemical and biological systems at the Institute of Complex Systems, University of South Bohemia in České Budějovice.

Violence: A non-chemical stressor and how it impacts human ...

Science.gov (United States)

Objectives of this presentation Define non-chemical stressors and provide overview of non-chemical stressors in a child’s social environment Summarize existing research on exposure to violence as a non-chemical stressor for children under 18 years of age Show that exposure to violence (a non-chemical stressor) may modify the biological response to chemical exposures To be presented at the Seventh Annual Session on Empowering Sustainability on Earth. Empowering Sustainability is an initiative at the University of California, Irvine, dedicated to connecting sustainability leaders across generations, countries, and disciplines and fostering engagement and research. Launched in 2011, the UCI Summer Seminar Series "Empowering Sustainability on Earth" is co-hosted each July by the UCI Newkirk Center for Science and Society, presenting a series of seminars for the next generation of leaders of global sustainability from over 70 countries around the world. The seminar talks are open to the public.

Health impacts of chemical irritants used for crowd control: a systematic review of the injuries and deaths caused by tear gas and pepper spray.

Science.gov (United States)

Haar, Rohini J; Iacopino, Vincent; Ranadive, Nikhil; Weiser, Sheri D; Dandu, Madhavi

2017-10-19

Chemical irritants used in crowd control, such as tear gases and pepper sprays, are generally considered to be safe and to cause only transient pain and lacrimation. However, there are numerous reports that use and misuse of these chemicals may cause serious injuries. We aimed to review documented injuries from chemical irritants to better understand the morbidity and mortality associated with these weapons. We conducted a systematic review using PRISMA guidelines to identify injuries, permanent disabilities, and deaths from chemical irritants worldwide between January 1, 1990 and March 15, 2015. We reviewed injuries to different body systems, injury severity, and potential risk factors for injury severity. We also assessed region, context and quality of each included article. We identified 31 studies from 11 countries. These reported on 5131 people who suffered injuries, two of whom died and 58 of whom suffered permanent disabilities. Out of 9261 total injuries, 8.7% were severe and required professional medical management, while 17% were moderate and 74.3% were minor. Severe injuries occurred to all body systems, with the majority of injuries impacting the skin and eyes. Projectile munition trauma caused 231 projectile injuries, with 63 (27%) severe injuries, including major head injury and vision loss. Potentiating factors for more severe injury included environmental conditions, prolonged exposure time, and higher quantities of chemical agent in enclosed spaces. Although chemical weapons may have a limited role in crowd control, our findings demonstrate that they have significant potential for misuse, leading to unnecessary morbidity and mortality. A nuanced understanding of the health impacts of chemical weapons and mitigating factors is imperative to avoiding indiscriminate use of chemical weapons and associated health consequences.

The correlation theory of the chemical bond

Czech Academy of Sciences Publication Activity Database

Szalay, S.; Barcza, G.; Szilvási, T.; Veis, Libor; Legeza, Ö.

2017-01-01

Roč. 7, MAY 2017 (2017), č. článku 2237. ISSN 2045-2322 R&D Projects: GA ČR GA16-12052S Institutional support: RVO:61388955 Keywords : density matrix * quantum chemistry * theoretical model Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.259, year: 2016

INCORPORATING ENVIRONMENTAL AND ECONOMIC CONSIDERATIONS INTO PROCESS DESIGN: THE WASTE REDUCTION (WAR) ALGORITHM

Science.gov (United States)

A general theory known as the WAste Reduction (WASR) algorithm has been developed to describe the flow and the generation of potential environmental impact through a chemical process. This theory integrates environmental impact assessment into chemical process design Potential en...

Magnetic fields and density functional theory

Energy Technology Data Exchange (ETDEWEB)

Salsbury Jr., Freddie [Univ. of California, Berkeley, CA (United States)

1999-02-01

A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules.

Magnetic fields and density functional theory

International Nuclear Information System (INIS)

Salsbury, Freddie Jr.

1999-01-01

A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules

Condensation phenomena in two-flavor scalar QED at finite chemical potential

CERN Document Server

Schmidt, Alexander; Gattringer, Christof

2014-01-01

We study condensation in two-flavored, scalar QED with non-degenerate masses at finite chemical potential. The conventional formulation of the theory has a sign problem at finite density which can be solved using an exact reformulation of the theory in terms of dual variables. We perform a Monte Carlo simulation in the dual representation and observe a condensation at a critical chemical potential $\\mu_c$. After determining the low-energy spectrum of the theory we try to establish a connection between $\\mu_c$ and the mass of the lightest excitation of the system, which are naively expected to be equal. It turns out, however, that the relation of the critical chemical potential to the mass spectrum in this case is non-trivial: Taking into account the form of the condensate and making some simplifying assumptions we suggest an adequate explanation which is supported by numerical results.

Two-colour QCD at finite fundamental quark-number density and related theories

International Nuclear Information System (INIS)

Hands, S.J.; Kogut, J.B.; Morrison, S.E.; Sinclair, D.K.

2001-01-01

We are simulating SU(2) Yang-Mills theory with four flavours of dynamical quarks in the fundamental representation of SU(2) 'colour' at finite chemical potential, μ for quark number, as a model for QCD at finite baryon number density. In particular we observe that for μ large enough this theory undergoes a phase transition to a state with a diquark condensate which breaks quark-number symmetry. In this phase we examine the spectrum of light scalar and pseudoscalar bosons and see evidence for the Goldstone boson associated with this spontaneous symmetry breaking. This theory is closely related to QCD at finite chemical potential for isospin, a theory which we are now studying for SU(3) colour

Two-colour QCD at finite fundamental quark-number density and related theories

International Nuclear Information System (INIS)

Hands, S. J.; Kogut, J. B.; Morrison, S. E.; Sinclair, D. K.

2000-01-01

We are simulating SU(2) Yang-Mills theory with four flavours of dynamical quarks in the fundamental representation of SU(2) colour at finite chemical potential, p for quark number, as a model for QCD at finite baryon number density. In particular we observe that for p large enough this theory undergoes a phase transition to a state with a diquark condensate which breaks quark-number symmetry. In this phase we examine the spectrum of light scalar and pseudoscalar bosons and see evidence for the Goldstone boson associated with this spontaneous symmetry breaking. This theory is closely related to QCD at finite chemical potential for isospin, a theory which we are now studying for SU(3) colour

A theory for the origin of a self-replicating chemical system. I - Natural selection of the autogen from short, random oligomers

Science.gov (United States)

White, D. H.

1980-01-01

A general theory is presented for the origin of a self-replicating chemical system, termed an autogen, which is capable of both crude replication and translation (protein synthesis). The theory requires the availability of free energy and monomers to the system, a significant background low-yield synthesis of kinetically stable oligopeptides and oligonucleotides, the localization of the oligomers, crude oligonucleotide selectivity of amino acids during oligopeptide synthesis, crude oligonucleotide replication, and two short peptide families which catalyze replication and translation, to produce a localized group of at least one copy each of two protogenes and two protoenzymes. The model posits a process of random oligomerization, followed by the random nucleation of functional components and the rapid autocatalytic growth of the functioning autogen to macroscopic amounts, to account for the origin of the first self-replicating system. Such a process contains steps of such high probability and short time periods that it is suggested that the emergence of an autogen in a laboratory experiment of reasonable time scale may be possible.

Recent advances in multireference-based perturbation theory

International Nuclear Information System (INIS)

Nakano, Haruyuki; Hirao, Kimihiko

2003-01-01

Accurate ab initio computational chemistry has evolved dramatically. In particular, the development of multireference-based approaches has opened up a completely new area, and has had a profound impact on the potential of theoretical chemistry. Multireference-based perturbation theory (MRPT) is an extension of the closed-shell single reference Moeller-Plesset method, and has been successfully applied to many chemical and spectroscopic problems. MRPT has established itself as an efficient technique for treating nondynamical and dynamical correlations. Usually, a complete active space self-consistent field (CASSCF) wave function is chosen as a reference function of MRPT. However, CASSCF often generates too many configurations, and the size of the active space can outgrow the capacity of the present technology. Many attempts have been proposed to reduce the dimension of CASSCF and to widen the range of applications of MRPT. This review focuses on our recent development in MRPT

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Abstract. The structure and coordination chemistry of boron porphyrin complexes B2OX2 (TYPP) (X = OH, F; Y = Cl, CH3) in connection with its chemical reactivity are analyzed at ab initio density functional theory B3LYP/6-31G∗ and restricted Hartree-Fock RHF/6-31G∗ levels of theory. Global reactivity and local selectivity ...

Observant, Nonaggressive Temperament Predicts Theory of Mind Development

Science.gov (United States)

Wellman, Henry M.; Lane, Jonathan D.; LaBounty, Jennifer; Olson, Sheryl L.

2010-01-01

Temperament dimensions influence children’s approach to and participation in social interactive experiences which reflect and impact children’s social understandings. Therefore, temperament differences might substantially impact theory of mind development in early childhood. Using longitudinal data, we report that certain early temperament characteristics (at age 3) – lack of aggressiveness, a shy-withdrawn stance to social interaction, and social-perceptual sensitivity – predict children’s more advanced theory-of-mind understanding two years later. The findings contribute to our understanding of how theory of mind develops in the formative preschool period; they may also inform debates as to the evolutionary origins of theory of mind. PMID:21499499

Smith’s theory of wages and its impact on the theory of wages in the 19th century

Directory of Open Access Journals (Sweden)

Stojanović Božo

2005-01-01

Full Text Available Adam Smith has not accepted subsistence theory of wages as an explanation of wages. He can be marked not only as a founder of wages-fund theory, but also of the bargaining theory of wages. Wage-fund doctrine dominated the next hundred years of English economics. Besides, Smith’s explanation of the differentials in wage rates among occupations were accepted by his successors for a century. That was the first step into direction of human capital theory.

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.

Integrated approach for characterizing and comparing exposure-based impacts with life cycle impacts

DEFF Research Database (Denmark)

Fantke, Peter; Jolliet, Olivier

2016-01-01

ions that involve burden shifting or that result in only incremental improvement. Focusing in the life cycle impacts on widely accepted and applied impact categories like global warming potential or cumulative energy demand aggregating several impact categories will lead to underestimations of life...... to the environment from product-related processes along the product life cycle. We build on a flexible mass balance-based modeling system yielding cumulative multimedia transfer fractions and exposure pathway-specific Product Intake Fractions defined as chemical mass taken in by humans per unit mass of chemical...... in a product. When combined chemical masses in products and further with toxicity information, this approach is a resourceful way to inform CAA and minimize human exposure to toxic chemicals in consumer products through both product use and environmental emissions. We use an example of chemicals in consumer...

Consequence and Resilience Modeling for Chemical Supply Chains

Science.gov (United States)

Stamber, Kevin L.; Vugrin, Eric D.; Ehlen, Mark A.; Sun, Amy C.; Warren, Drake E.; Welk, Margaret E.

2011-01-01

The U.S. chemical sector produces more than 70,000 chemicals that are essential material inputs to critical infrastructure systems, such as the energy, public health, and food and agriculture sectors. Disruptions to the chemical sector can potentially cascade to other dependent sectors, resulting in serious national consequences. To address this concern, the U.S. Department of Homeland Security (DHS) tasked Sandia National Laboratories to develop a predictive consequence modeling and simulation capability for global chemical supply chains. This paper describes that capability , which includes a dynamic supply chain simulation platform called N_ABLE(tm). The paper also presents results from a case study that simulates the consequences of a Gulf Coast hurricane on selected segments of the U.S. chemical sector. The case study identified consequences that include impacted chemical facilities, cascading impacts to other parts of the chemical sector. and estimates of the lengths of chemical shortages and recovery . Overall. these simulation results can DHS prepare for and respond to actual disruptions.

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…

Thermodynamics and relativistic kinetic theory for q-generalized Bose-Einstein and Fermi-Dirac systems

Science.gov (United States)

Mitra, Sukanya

2018-01-01

The thermodynamics and covariant kinetic theory are elaborately investigated in a non-extensive environment considering the non-extensive generalization of Bose-Einstein (BE) and Fermi-Dirac (FD) statistics. Starting with Tsallis' entropy formula, the fundamental principles of thermostatistics are established for a grand canonical system having q-generalized BE/FD degrees of freedom. Many particle kinetic theory is set up in terms of the relativistic transport equation with q-generalized Uehling-Uhlenbeck collision term. The conservation laws are realized in terms of appropriate moments of the transport equation. The thermodynamic quantities are obtained in a weak non-extensive environment for a massive pion-nucleon and a massless quark-gluon system with non-zero baryon chemical potential. In order to get an estimate of the impact of non-extensivity on the system dynamics, the q-modified Debye mass and hence the q-modified effective coupling are estimated for a quark-gluon system.

Application of information statistical theory to the description of the effect of heat conduction on the chemical reaction rate in gases

International Nuclear Information System (INIS)

Fort, J.; Cukrowski, A.S.

1998-01-01

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)

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.

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

International Nuclear Information System (INIS)

Suopajärvi, Leena

2013-01-01

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

Some aspects of theory and mathematics of thermal runaway in reacting chemical systems that may be relevant to critical behaviour in confined plasmas

International Nuclear Information System (INIS)

Ball, R. The

1999-01-01

The concept of an endothermally stabilised chemical reactor as an enthalpy coupled thermokinetic system is introduced, and given precise mathematical expression in the form of a four-dimensional dynamical system. Criteria are defined for which the system is free of all kinds of thermal misbehaviour. This important dynamical result defines bounds for a large region of the parameter space within which the reactor may be operated safely. The formalism of singularity theory is extended to bifurcation surfaces in a studio of multiplicity and stability in the CSTR problem

Health impacts of chemical irritants used for crowd control: a systematic review of the injuries and deaths caused by tear gas and pepper spray

Directory of Open Access Journals (Sweden)

Rohini J. Haar

2017-10-01

Full Text Available Abstract Background Chemical irritants used in crowd control, such as tear gases and pepper sprays, are generally considered to be safe and to cause only transient pain and lacrimation. However, there are numerous reports that use and misuse of these chemicals may cause serious injuries. We aimed to review documented injuries from chemical irritants to better understand the morbidity and mortality associated with these weapons. Methods We conducted a systematic review using PRISMA guidelines to identify injuries, permanent disabilities, and deaths from chemical irritants worldwide between January 1, 1990 and March 15, 2015. We reviewed injuries to different body systems, injury severity, and potential risk factors for injury severity. We also assessed region, context and quality of each included article. Results We identified 31 studies from 11 countries. These reported on 5131 people who suffered injuries, two of whom died and 58 of whom suffered permanent disabilities. Out of 9261 total injuries, 8.7% were severe and required professional medical management, while 17% were moderate and 74.3% were minor. Severe injuries occurred to all body systems, with the majority of injuries impacting the skin and eyes. Projectile munition trauma caused 231 projectile injuries, with 63 (27% severe injuries, including major head injury and vision loss. Potentiating factors for more severe injury included environmental conditions, prolonged exposure time, and higher quantities of chemical agent in enclosed spaces. Conclusions Although chemical weapons may have a limited role in crowd control, our findings demonstrate that they have significant potential for misuse, leading to unnecessary morbidity and mortality. A nuanced understanding of the health impacts of chemical weapons and mitigating factors is imperative to avoiding indiscriminate use of chemical weapons and associated health consequences.

Theory and application of quantum molecular dynamics

CERN Document Server

Zeng Hui Zhang, John

1999-01-01

This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the appli

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...

Bayesian decision theory : A simple toy problem

NARCIS (Netherlands)

van Erp, H.R.N.; Linger, R.O.; van Gelder, P.H.A.J.M.

2016-01-01

We give here a comparison of the expected outcome theory, the expected utility theory, and the Bayesian decision theory, by way of a simple numerical toy problem in which we look at the investment willingness to avert a high impact low probability event. It will be found that for this toy problem

Network location theory and contingency planning

Energy Technology Data Exchange (ETDEWEB)

Hakimi, S L

1983-08-01

A brief survey of results in network location theory is first presented. Then, a systems view of contingency planning is described. Finally, some results in location theory are re-examined and it is shown that they are motivated by contingency planning considerations. Some new issues and problems in location theory are described, which, if properly tackled, will have a substantial impact on contingency planning in transportation.

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.

A Quantum Theory of Magnetism

Directory of Open Access Journals (Sweden)

Gift S.

2009-01-01

Full Text Available In this paper, a new Quantum Theory of Magnetic Interaction is proposed. This is done under a relaxation of the requirement of covariance for Lorentz Boost Transformations. A modified form of local gauge invariance in which fermion field phase is allowed to vary with each space point but not each time point, leads to the introduction of a new compensatory field different from the electromagnetic field associated with the photon. This new field is coupled to the magnetic flux of the fermions and has quanta called magnatons, which are massless spin 1 particles. The associated equation of motion yields the Poisson equation for magnetostatic potentials. The magnatons mediate the magnetic interaction between magnetic dipoles including magnets and provide plausi- ble explanations for the Pauli exclusion principle, Chemical Reactivity and Chemical Bonds. This new interaction has been confirmed by numerical experiments. It estab- lishes magnetism as a force entirely separate from the electromagnetic interaction and converts all of classical magnetism into a quantum theory.

The Theory of Linear Prediction

CERN Document Server

Vaidyanathan, PP

2007-01-01

Linear prediction theory has had a profound impact in the field of digital signal processing. Although the theory dates back to the early 1940s, its influence can still be seen in applications today. The theory is based on very elegant mathematics and leads to many beautiful insights into statistical signal processing. Although prediction is only a part of the more general topics of linear estimation, filtering, and smoothing, this book focuses on linear prediction. This has enabled detailed discussion of a number of issues that are normally not found in texts. For example, the theory of vecto

The chemical juggernaut.

Science.gov (United States)

Cadbury, D

1997-01-01

Man-made chemicals pervade and support every aspect of modern living. The chemical industry has become such a powerful force in the global economy, sales of synthetic chemicals and products derived from them constitute well in excess of a third of the world's gross national product. But, these man-made chemicals are also 'elixirs of death,' the symbol of human destruction. Laboratory tests have shown that a number of chemicals in common use possess a remarkable property: they can weakly mimic or modify the action of human hormones. It has been proven that some chemicals found in plastics, pesticides, and industrial products are weakly estrogenic, modifying the action of the female hormone. In addition, other chemicals affect the male hormones, androgens, or anti-androgens; others are thought to target different hormone systems, such as thyroid and adrenal glands. Many research studies are being conducted to establish the impact of chemicals on human health. Of special concern are the rising incidence of testicular cancer, decline in human sperm counts, and the sharp rise of breast cancer. In conclusion, although there is a worldwide debate on the effects of chemical exposure on humans, the significance of findings for human health, concerning testicular and breast cancer, are still unknown. An international treaty is called for to control the use of the persistent hormonally active chemicals.

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

Science.gov (United States)

Meunier, Sarah M; Todorovic, Biljana; Dare, Emma V; Begum, Afroza; Guillemette, Simon; Wenger, Andrew; Saxena, Priyanka; Campbell, J Larry; Sasges, Michael; Aucoin, Marc G

2016-01-01

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.

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

Shear Viscosity of Hot QED at Finite Chemical Potential from Kubo Formula

International Nuclear Information System (INIS)

Liu Hui; Hou Defu; Li Jiarong

2008-01-01

Within the framework of finite temperature feld theory this paper discusses the shear viscosity of hot QED plasma through Kubo formula at one-loop skeleton diagram level with a finite chemical potential. The effective widths (damping rates) are introduced to regulate the pinch singularities and then gives a reliable estimation of the shear viscous coefficient. The finite chemical potential contributes positively compared to the pure temperature case. The result agrees with that from the kinetics theory qualitatively

Thermal isomerization of azobenzenes: on the performance of Eyring transition state theory

Science.gov (United States)

Rietze, Clemens; Titov, Evgenii; Lindner, Steven; Saalfrank, Peter

2017-08-01

The thermal Z\\to E (back-)isomerization of azobenzenes is a prototypical reaction occurring in molecular switches. It has been studied for decades, yet its kinetics is not fully understood. In this paper, quantum chemical calculations are performed to model the kinetics of an experimental benchmark system, where a modified azobenzene (AzoBiPyB) is embedded in a metal-organic framework (MOF). The molecule can be switched thermally from cis to trans, under solvent-free conditions. We critically test the validity of Eyring transition state theory for this reaction. As previously found for other azobenzenes (albeit in solution), good agreement between theory and experiment emerges for activation energies and activation free energies, already at a comparatively simple level of theory, B3LYP/6-31G* including dispersion corrections. However, theoretical Arrhenius prefactors and activation entropies are in qualitiative disagreement with experiment. Several factors are discussed that may have an influence on activation entropies, among them dynamical and geometric constraints (imposed by the MOF). For a simpler model—Z\\to E isomerization in azobenzene—a systematic test of quantum chemical methods from both density functional theory and wavefunction theory is carried out in the context of Eyring theory. Also, the effect of anharmonicities on activation entropies is discussed for this model system. Our work highlights capabilities and shortcomings of Eyring transition state theory and quantum chemical methods, when applied for the Z\\to E (back-)isomerization of azobenzenes under solvent-free conditions.

Engineering of the chemical reactivity of the Ti/HfO₂ interface for RRAM: experiment and theory.

Science.gov (United States)

Calka, Pauline; Sowinska, Malgorzata; Bertaud, Thomas; Walczyk, Damian; Dabrowski, Jarek; Zaumseil, Peter; Walczyk, Christian; Gloskovskii, Andrei; Cartoixà, Xavier; Suñé, Jordi; Schroeder, Thomas

2014-04-09

The Ti/HfO2 interface plays a major role for resistance switching performances. However, clear interface engineering strategies to achieve reliable and reproducible switching have been poorly investigated. For this purpose, we present a comprehensive study of the Ti/HfO2 interface by a combined experimental-theoretical approach. Based on the use of oxygen-isotope marked Hf*O2, the oxygen scavenging capability of the Ti layer is clearly proven. More importantly, in line with ab initio theory, the combined HAXPES-Tof-SIMS study of the thin films deposited by MBE clearly establishes a strong impact of the HfO2 thin film morphology on the Ti/HfO2 interface reactivity. Low-temperature deposition is thus seen as a RRAM processing compatible way to establish the critical amount of oxygen vacancies to achieve reproducible and reliable resistance switching performances.

The AOP framework and causality: Meeting chemical risk ...

Science.gov (United States)

Chemical safety assessments are expanding from a focus on a few chemicals (or chemical mixtures) to the broader “universe” of thousands, if not hundreds of thousands of substances that potentially could impact humans or the environment. This is exemplified in regulatory activities such as the REACH program in Europe, or the recent reauthorization of TSCA in the US, which require consideration of the potential impacts of a much greater number of chemicals than in the past. The data needed to address these types of legislated mandates cannot realistically be obtained solely through using the whole animal testing approaches historically employed for chemical risk assessment. Rather, there needs to be an increased emphasis on cost-effective tools that enable robust prediction of potential chemical impacts when empirical data are lacking. Concurrent with the realization that predictive methods will need to play an increasingly prominent role in regulatory toxicology has been the recent explosion in technology in the biological sciences enabling collection of large amounts of pathway-based molecular and biochemical data. For example, genomic techniques and high-throughput (robotic-based) in vitro testing enable the generation of knowledge concerning the effects of chemical perturbation on biological systems in an increasingly efficient and rapid manner. However, a pressing need stemming from these technological advances is the ability to actually apply th

A framework for predicting impacts on ecosystem services ...

Science.gov (United States)

Protection of ecosystem services is increasingly emphasized as a risk-assessment goal, but there are wide gaps between current ecological risk-assessment endpoints and potential effects on services provided by ecosystems. The authors present a framework that links common ecotoxicological endpoints to chemical impacts on populations and communities and the ecosystem services that they provide. This framework builds on considerable advances in mechanistic effects models designed to span multiple levels of biological organization and account for various types of biological interactions and feedbacks. For illustration, the authors introduce 2 case studies that employ well-developed and validated mechanistic effects models: the inSTREAM individual-based model for fish populations and the AQUATOX ecosystem model. They also show how dynamic energy budget theory can provide a common currency for interpreting organism-level toxicity. They suggest that a framework based on mechanistic models that predict impacts on ecosystem services resulting from chemical exposure, combined with economic valuation, can provide a useful approach for informing environmental management. The authors highlight the potential benefits of using this framework as well as the challenges that will need to be addressed in future work. The framework introduced here represents an ongoing initiative supported by the National Institute of Mathematical and Biological Synthesis (NIMBioS; http://www.nimbi

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...

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.

2016-01-01

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 63-90N 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 13 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.

Estimating chemical footprint: Contamination with mercury and its compounds

DEFF Research Database (Denmark)

Tarasova, Natalia; Makarova, Anna; Fantke, Peter

2018-01-01

-SETAC scientific consensus model USEtox, which is recommended for and widely applied in life cycle impact assessment. Our approach was tested using the example of mercury, which has been shown to be a hazardous pollutant at regional and global scales. Results show that the main contribution to the overall chemical......Chemical pollution is a problem of global importance. However, there are currently no agreed approaches for integrated environmental impact assessment (EIA) of chemical effects at global scale. We present a new systems-based approach to EIA of chemicals. Our methodology considers propagation...... of chemical pollutants in the environment, in conjunction with the approach followed in the Russian regulatory system. To estimate chemical footprints related to environmental contamination by potentially toxic substances, measured environmental concentrations were combined with results from the UNEP...

Chemical exchange effects in spectral line shapes

International Nuclear Information System (INIS)

Diaz, M.A.; Veguillas, J.

1990-01-01

A theory of spectral-line shapes has been extended to the case in which relaxation broadening may be influenced by reactive interactions. This extension is valid for gaseous systems in the same way it is valid for condensed media, and particularly, for such chemical mechanisms as isomerizations. The dependence of the spectral rate on the chemical exchange rate is clarified. Finally, a discussion concerning the above aspects and their applications has been included. (author)

The theory of hyrogenic plasmas and fluids

International Nuclear Information System (INIS)

Dharma-Wardana, M.W.C.

1978-01-01

A comprehensive theory of the transverse dielectric function, light absorption and other aspects of photon propagation as well as level shifts, the chemical potential and statistical mechanics of hydrogenic fluids ranging from the fully ionized plasma to the atomic fluid, is presented. A coulomb basis is used instead of the usual plane waves for second quantization. The commutation rules for these operators are discussed and a simplification valid for electron-ion systems is considered. The Coulomb basis simplifies the theory by replacing the six interaction potentials involving atoms, ions and electrons by a single term. The free bound and photo processes also reduce to a single term. As in the best available theory of the uniform electron gas we have calculated the mass operator contained in the polarization operator of the photon Green function to second order and included a partial summation of higher order effects via a screening function. The shifted and broadened energy levels, the chemical potential and the modified Saha equation are obtained from the one-particle Green function. The complex refractive index, the absorption profile, etc. contain terms in first order thus easily recovering effects not recovered in the existing theories. In the fully ionized plasma limit the results lead to the usual Geldart and Taylor type Fermi gas response theory. In the atomic fluid limit the polarizable atom models of, for example, Bullough et al., are compared with our microscopic theory. Explicit algebraic expressions together with details of the evaluation of the matrix elements are given for the final results. (Auth.)

X-ray electron density investigation of chemical bonding in van der Waals materials

Science.gov (United States)

Kasai, Hidetaka; Tolborg, Kasper; Sist, Mattia; Zhang, Jiawei; Hathwar, Venkatesha R.; Filsø, Mette Ø.; Cenedese, Simone; Sugimoto, Kunihisa; Overgaard, Jacob; Nishibori, Eiji; Iversen, Bo B.

2018-03-01

Van der Waals (vdW) solids have attracted great attention ever since the discovery of graphene, with the essential feature being the weak chemical bonding across the vdW gap. The nature of these weak interactions is decisive for many extraordinary properties, but it is a strong challenge for current theory to accurately model long-range electron correlations. Here we use synchrotron X-ray diffraction data to precisely determine the electron density in the archetypal vdW solid, TiS2, and compare the results with density functional theory calculations. Quantitative agreement is observed for the chemical bonding description in the covalent TiS2 slabs, but significant differences are identified for the interactions across the gap, with experiment revealing more electron deformation than theory. The present data provide an experimental benchmark for testing theoretical models of weak chemical bonding.

Petroleum contamination impact on macrobenthic communities under the influence of an oil refinery: Integrating chemical and biological multivariate data

Science.gov (United States)

Venturini, Natalia; Muniz, Pablo; Bícego, Márcia C.; Martins, César C.; Tommasi, Luiz Roberto

2008-07-01

Petroleum contamination impact on macrobenthic communities in the northeast portion of Todos os Santos Bay was assessed combining in multivariate analyses, chemical parameters such as aliphatic and polycyclic aromatic hydrocarbon indices and concentration ratios with benthic ecological parameters. Sediment samples were taken in August 2000 with a 0.05 m 2 van Veen grab at 28 sampling locations. The predominance of n-alkanes with more than 24 carbons, together with CPI values close to one, and the fact that most of the stations showed UCM/resolved aliphatic hydrocarbons ratios (UCM:R) higher than two, indicated a high degree of anthropogenic contribution, the presence of terrestrial plant detritus, petroleum products and evidence of chronic oil pollution. The indices used to determine the origin of PAH indicated the occurrence of a petrogenic contribution. A pyrolytic contribution constituted mainly by fossil fuel combustion derived PAH was also observed. The results of the stepwise multiple regression analysis performed with chemical data and benthic ecological descriptors demonstrated that not only total PAH concentrations but also specific concentration ratios or indices such as ≥C24:petroleum related variables seemed to have a main influence on macrofauna community structure. The PCA ordination performed with the chemical data resulted in the formation of three groups of stations. The decrease in macrofauna density, number of species and diversity from groups III to I seemed to be related to the occurrence of high aliphatic hydrocarbon and PAH concentrations associated with fine sediments. Our results showed that macrobenthic communities in the northeast portion of Todos os Santos Bay are subjected to the impact of chronic oil pollution as was reflected by the reduction in the number of species and diversity. These results emphasise the importance to combine in multivariate approaches not only total hydrocarbon concentrations but also indices, isomer pair

Impact assessment of artificial recharge and geo-chemical characterization of the waters of the slick Tebolba (Eastern Tunisia)

International Nuclear Information System (INIS)

Ferchichi, Hajer

2007-01-01

This study concerned the impact assessment of artificial recharge of a coastal aquifer (Tebolba) from the waters of the dam Nebhana and chemical characterization of its waters. The analysis maps piezometric drawn and salinity at various dates since 1940, the establishment of chronic recharge from the years 1992 to 2006, as well as geochemical study of groundwater in the slick Tebolba have enabled us to reach the many results. This study using a multidisciplinary approach (hydrodynamics and geochemical) seeks an assessment of impacts of recharging the water table in Tebolba from the waters of the dam Nebhana through the history of the qualitative and quantitative water the water and a hydro-geochemical study the current state of the waters of the water. (Author). 45 refs

Thermodynamics and relativistic kinetic theory for q-generalized Bose-Einstein and Fermi-Dirac systems

Energy Technology Data Exchange (ETDEWEB)

Mitra, Sukanya [Indian Institute of Technology Gandhinagar, Gandhinagar, Gujarat (India)

2018-01-15

The thermodynamics and covariant kinetic theory are elaborately investigated in a non-extensive environment considering the non-extensive generalization of Bose-Einstein (BE) and Fermi-Dirac (FD) statistics. Starting with Tsallis' entropy formula, the fundamental principles of thermostatistics are established for a grand canonical system having q-generalized BE/FD degrees of freedom. Many particle kinetic theory is set up in terms of the relativistic transport equation with q-generalized Uehling-Uhlenbeck collision term. The conservation laws are realized in terms of appropriate moments of the transport equation. The thermodynamic quantities are obtained in a weak non-extensive environment for a massive pion-nucleon and a massless quark-gluon system with non-zero baryon chemical potential. In order to get an estimate of the impact of non-extensivity on the system dynamics, the q-modified Debye mass and hence the q-modified effective coupling are estimated for a quark-gluon system. (orig.)

Radiological and related Chemical Health Impact Assessments of ...

African Journals Online (AJOL)

Ogunjo Samuel

concentrations obtained and the relation from United State Environmental Protection Agency (USEPA), the chemical ... radioactive elements uranium-238 and thorium-232 decay .... Using Equation 2, the elemental concentrations in pipe.

Impact of scarcity on consumer behavior

Directory of Open Access Journals (Sweden)

T.U. Kulakovsky

2016-09-01

Full Text Available This article analyzes the impact of scarcity on consumer behavior and on perception of scarce goods consumer qualities. The author examines and subjects to the critical analysis the impact of scarcity on consumer behavior within economic theory, the theory of reactance and commodity theory. The differences in explaining the impact of scarcity on consumer behavior in economic and psychological sciences is highlighted. The current researcher experimentally proves the impact of the scarcity as an isolated factor on consumer behavior and the impact of scarcity on consumer perception of product quality. According to the reactance theory, an individual perceives scarcity as the restriction of his freedom that causes resistance in response to a possible restriction of freedom of actions. This reinforces the desire to have such a scarce product. To confirm the psychological impact of scarcity on a domestic consumer the author designs and conducts the experiment that confirms the following hypotheses: scarcity affects consumer behavior and stimulates consumers to purchase scarce commodities; scarcity has impact on the perception of scarce product consumer qualities. Such consumer behavior relatively to scarce goods can be used by marketers to promote products on the market.

The Relevance of Social Theory in the Practice of Environmental Management.

Science.gov (United States)

Meissner, Richard

2016-10-01

In this paper I argue that the dominance of certain paradigms and theories on policies can have an influence on the value added by impact assessments. A link exists between paradigms and theories and policies and consequently the practices humans develop to tackle real world problems. I also argue that different types of thinking (contained in paradigms and theories) need to be integrated, at least at the scientific level, to enhance our understanding of social phenomena. This in turn can have a positive influence on policy processes that follow impact assessment recommendations. I am not arguing for the adoption of theoretical positions by practitioners, Instead, I contend that if impact assessments are informed by a variety of paradigms and theories, the policy practitioner might have a better understanding of the issue and the moral choices he or she needs to make. I will highlight the connection between theory and policies with practical examples from the social impact assessment of the De Hoop Dam, which was constructed on the Steelpoort River. I also argue for an integration of different theories to give a deeper understanding of real world problems.

Reggeon field theory and Markov processes

International Nuclear Information System (INIS)

Grassberger, P.; Sundermeyer, K.

1978-01-01

Reggeon field theory with a quartic coupling in addition to the standard cubic one is shown to be mathematically equivalent to a chemical process where a radical can undergo diffusion, absorption, recombination, and autocatalytic production. Physically, these 'radicals' are wee partons. (Auth.)

Resolving the ethical dilemma of nurse managers over chemically-dependent colleagues.

Science.gov (United States)

Chiu, W; Wilson, D

1996-12-01

This paper addresses the nurse manager's role regarding chemically-dependent nurses in the workplace. The manager may intervene by: terminating the contract of the impaired colleague; notifying a disciplinary committee; consulting with a counselling committee; or referring the impaired nurse to an employee assistance programme. A dilemma may arise about which of these interventions is ethically the best. The ethical theories relevant to nursing involve ethical relativism, utilitarianism, Kantian ethics, Kohlberg's justice, and Gilligan's ethic of care. Nurse managers first need to understand these theories in order to clarify their own perceptions and attitudes towards chemical dependency, and then satisfactorily resolve this ethical dilemma. Education and social learning are routes to a better understanding of chemical dependency and to broadening the ethical dimensions of nurse managers.

Origin of the chemical elements

Energy Technology Data Exchange (ETDEWEB)

Tayler, R J [Sussex Univ., Brighton (UK). Astronomy Centre

1984-11-08

An account is first given of the observed chemical composition of objects in the Universe (Sun, Solar System, stars, gas clouds) and of important variations of composition from object to object. The initial composition is then discussed in terms of the Hot Big Bang cosmological theory, and the different types of nuclear reaction which are believed to have occurred in stars and to have modified this composition are considered. Finally, an account is given of the interpretation of the present observations in terms of the initial chemical composition and of galactic and stellar formation and evolution.

Technology of combined chemical-mechanical fabrication of durable coatings

Science.gov (United States)

Smolentsev, V. P.; Ivanov, V. V.; Portnykh, A. I.

2018-03-01

The article presents the scientific fundamentals of methodology for calculating the modes and structuring the technological processes of combined chemical-mechanical fabrication of durable coatings. It is shown that they are based on classical patterns, describing the processes of simultaneous chemical and mechanical impact. The paper demonstrates the possibility of structuring a technological process, taking into account the systematic approach to impact management and strengthening the reciprocal positive influence of each impact upon the combined process. The combined processes have been planned for fabricating the model types of chemical-mechanical coatings of durable products in machine construction. The planning methodology is underpinned by a scientific hypothesis of a single source of impact management through energy potential of process components themselves, or by means of external energy supply through mechanical impact. The control of it is fairly thoroughly studied in the case of pulsed external strikes of hard pellets, similar to processes of vibroimpact hardening, thoroughly studied and mastered in many scientific schools of Russia.

From theory to practice: improving the impact of health services research

Directory of Open Access Journals (Sweden)

Levine Robert

2005-01-01

Full Text Available Abstract Background While significant strides have been made in health research, the incorporation of research evidence into healthcare decision-making has been marginal. The purpose of this paper is to provide an overview of how the utility of health services research can be improved through the use of theory. Integrating theory into health services research can improve research methodology and encourage stronger collaboration with decision-makers. Discussion Recognizing the importance of theory calls for new expectations in the practice of health services research. These include: the formation of interdisciplinary research teams; broadening the training for those who will practice health services research; and supportive organizational conditions that promote collaboration between researchers and decision makers. Further, funding bodies can provide a significant role in guiding and supporting the use of theory in the practice of health services research. Summary Institutions and researchers should incorporate the use of theory if health services research is to fulfill its potential for improving the delivery of health care.

Chemical effects of low-energy electron impact on hydrocarbons in the gas phase. II. Propene

International Nuclear Information System (INIS)

Derai, R.; Danon, J.

1977-01-01

The chemical effects of low-energy (3.5 to 15.0 eV) electron impact on propene were investigated. The setup used for the irradiations has previously been described. Appearance curves for stable products were determined, from which correlations between products and precursors were deduced. In the excitation range, the main precursors are the triplet state at 4.4 eV and various singlet states around 7.0 and 9.0 eV. Above the ionization potential, contribution from superexcited molecules and ions was noted. Superexcited molecules are formed with a much higher cross section than excited molecules. A reaction scheme was proposed to account for the chemical effects associated with excited states and the yields of excited molecules in dissociating states were derived from experimental data. Results concerning the fragmentation of propene excited in singlet states conform to photolysis data. The following new results were obtained: the decomposition of propene excited in the triplet state at 4.4 eV involves mainly C--C bond rupture; the decomposition processes of superexcited and excited molecules are similar. A higher degree of fragmentation is observed in the case of superexcited molecules

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. Copyright © 2013 Elsevier Ltd. All rights reserved.

Health Belief Model and Labelling Theory in the Analysis of Preventive Behaviors to Address Biopsychosocial Impacts of Sexual Violence Among Street Children in YOGYAKARTA

OpenAIRE

Intan Noor Khalifah; Argyo Demartoto; Harsono Salimo

2017-01-01

Background: Street children are at high risk of sexual violence. Necessary measures should be undertaken to address deleterious biopsychosocial impacts of sexual violence. This study aimed to analyze the preventive behaviors to address biopsychosocial impacts of sexual violence among street children in Yogyakarta using Health Belief Model and Labelling Theory.Subjects and Method: This study was qualitative descriptive with phenomenology approach. The key informants for this study included Hea...

Climate-based archetypes for the environmental fate assessment of chemicals.

Science.gov (United States)

Ciuffo, Biagio; Sala, Serenella

2013-11-15

Emissions of chemicals have been on the rise for years, and their impacts are greatly influenced by spatial differentiation. Chemicals are usually emitted locally but their impact can be felt both locally and globally, due to their chemical properties and persistence. The variability of environmental parameters in the emission compartment may affect the chemicals' fate and the exposure at different orders of magnitude. The assessment of the environmental fate of chemicals and the inherent spatial differentiation requires the use of multimedia models at various levels of complexity (from a simple box model to complex computational and high-spatial-resolution models). The objective of these models is to support ecological and human health risk assessment, by reducing the uncertainty of chemical impact assessments. The parameterisation of spatially resolved multimedia models is usually based on scenarios of evaluative environments, or on geographical resolutions related to administrative boundaries (e.g. countries/continents) or landscape areas (e.g. watersheds, eco-regions). The choice of the most appropriate scale and scenario is important from a management perspective, as a balance should be reached between a simplified approach and computationally intensive multimedia models. In this paper, which aims to go beyond the more traditional approach based on scale/resolution (cell, country, and basin), we propose and assess climate-based archetypes for the impact assessment of chemicals released in air. We define the archetypes based on the main drivers of spatial variability, which we systematically identify by adopting global sensitivity analysis techniques. A case study that uses the high resolution multimedia model MAPPE (Multimedia Assessment of Pollutant Pathways in the Environment) is presented. Results of the analysis showed that suitable archetypes should be both climate- and chemical-specific, as different chemicals (or groups of them) have different traits

Application of elasticity theory at Sandia Labortories

International Nuclear Information System (INIS)

Davison, L.

1975-01-01

Examples are given of the application of linear elasticity theory to the solution of practical problems encountered at Sandia Laboratories. It is being applied to a very broad range of problems: those in one, two, and three spatial dimensions, some involving static and some dynamic response, to materials having isotropic and anisotropic symmetry, to homogeneous and inhomogeneous bodies, etc. Various extensions of the theory to include electric, magnetic and thermal effects, to account for material microstructure, for radiation and spall damage, chemical reactions, and other phenomena have been developed and/or applied. In some applications linear elasticity represents the physics of a problem well and is the theory of choice. In others the theory was used because it lent insight into a larger problem that was also attacked by means of other theories and/or experiment, and in some cases it serves as a part of a more encompassing theory

First principles density functional theory study of Pb doped α-MnO2 catalytic materials

Science.gov (United States)

Song, Zilin; Yan, Zhiguo; Yang, Xiaojun; Bai, Hang; Duan, Yuhua; Yang, Bin; Leng, Li

2018-03-01

The impact of Pb in the tunnels of manganese oxide octahedral molecular sieves on chemical state of Mn species and lattice oxygen were investigated utilizing density functional theory calculations. The results show that the Pb dopant in the tunnels of OMS-2 could reduce the average valence states of Mn. The lower energy required for bulk oxygen defects formation in Pb-OMS-2 validates the activation of lattice oxygen by inclusion of tunnel dopant. The inclusion of Pb promotes the catalytic oxidation activity of OMS-2 by reducing the energy required for the surface lattice oxygen migration during the Mars - van Krevelen oxidation process.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences; Volume 121; Issue 5 ... self-affine fractals: Comparative study of statistically corrugated and isotropic roughness ... Theory of coherent molecule to surface electron injection: An analytical model.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 6 ... Nitrogen rich compounds; high energy materials; density functional theory. ... India; School of Chemistry, University of Hyderabad, Hyderabad, Telengana 500 046, India ...

Supporting Alternative Strategies for Learning Chemical Applications of Group Theory

Science.gov (United States)

Southam, Daniel C.; Lewis, Jennifer E.

2013-01-01

A group theory course for chemists was taught entirely with process oriented guided inquiry learning (POGIL) to facilitate alternative strategies for learning. Students completed a test of one aspect of visuospatial aptitude to determine their individual approaches to solving spatial tasks, and were sorted into groups for analysis on the basis of…

[United theory of aging].

Science.gov (United States)

Trubitsyn, A G

2012-01-01

In attempts to develop a means of life prolongation the humankind has created more than three hundred theories of the aging; each of them offers the original cause of aging. However, none of them has given practical result by now. The majority of the theories have now only historical interest. There are several different theories that are mainly under consideration currently. They are based on reliable, proven evidence: the free radical theory, the protein error theory, the replicative senescence theory, the theory of reparation weakening, the immunological theory, several versions of neuroendocrinal theories, and programmed aging theory. The theory presented here is based on conception that the life as the phenomenon represents many of the interconnected physical and chemical processes propelled by energy of the mitochondrial bioenergetical machine. Gradual degradation of all vital processes is caused by the programmed decrease in level of bioenergetics. This theory unites all existing theories of aging constructed on authentic facts: it is shown, that such fundamental phenomena accompanying aging process as the increase in level of reactive oxygen species (ROS), the decrease in the general level of protein synthesis, the limitation of cellular dividing (Haiflick limit), decrease in efficiency of reparation mechanisms are caused by bioenergetics attenuation. Each of these phenomena in turn generates a number of harmful secondary processes. Any of the theories bases on one of these destructive phenomena or their combination. Hence, each of them describes one of sides of process of the aging initially caused by programmed decrease of level of bioenergetics. This united theory gives the chance to understand the nature of aging clock and explains a phenomenon of increase in longevity at the condition of food restriction. Failures of attempts to develop means from aging are explained by that the manipulations with the separate secondary phenomena of attenuation of

Computational Approaches to Chemical Hazard Assessment

Science.gov (United States)

Luechtefeld, Thomas; Hartung, Thomas

2018-01-01

Summary Computational prediction of toxicity has reached new heights as a result of decades of growth in the magnitude and diversity of biological data. Public packages for statistics and machine learning make model creation faster. New theory in machine learning and cheminformatics enables integration of chemical structure, toxicogenomics, simulated and physical data in the prediction of chemical health hazards, and other toxicological information. Our earlier publications have characterized a toxicological dataset of unprecedented scale resulting from the European REACH legislation (Registration Evaluation Authorisation and Restriction of Chemicals). These publications dove into potential use cases for regulatory data and some models for exploiting this data. This article analyzes the options for the identification and categorization of chemicals, moves on to the derivation of descriptive features for chemicals, discusses different kinds of targets modeled in computational toxicology, and ends with a high-level perspective of the algorithms used to create computational toxicology models. PMID:29101769

chemical concepts sjif impact factor evaluation [sjif 2012 = 3.963

African Journals Online (AJOL)

Temechegn

Although there seems to be no agreement about the nature of concepts, one can safely say that chemical concepts are ideas about matter. The major problem in teaching chemical concepts, however, is individuals (students) construct their own ideas about matter depending on their previous experiences in a way that in a ...

Fundamental papers in wavelet theory

CERN Document Server

Walnut, David F

2006-01-01

This book traces the prehistory and initial development of wavelet theory, a discipline that has had a profound impact on mathematics, physics, and engineering. Interchanges between these fields during the last fifteen years have led to a number of advances in applications such as image compression, turbulence, machine vision, radar, and earthquake prediction. This book contains the seminal papers that presented the ideas from which wavelet theory evolved, as well as those major papers that developed the theory into its current form. These papers originated in a variety of journals from differ

Application of supersonic linear theory and hypersonic impact methods to three nonslender hypersonic airplane concepts at Mach numbers from 1.10 to 2.86

Science.gov (United States)

Pittman, J. L.

1979-01-01

Aerodynamic predictions from supersonic linear theory and hypersonic impact theory were compared with experimental data for three hypersonic research airplane concepts over a Mach number range from 1.10 to 2.86. The linear theory gave good lift prediction and fair to good pitching-moment prediction over the Mach number (M) range. The tangent-cone theory predictions were good for lift and fair to good for pitching moment for M more than or equal to 2.0. The combined tangent-cone theory predictions were good for lift and fair to good for pitching moment for M more than or equal to 2.0. The combined tangent-cone/tangent-wedge method gave the least accurate prediction of lift and pitching moment. The zero-lift drag was overestimated, especially for M less than 2.0. The linear theory drag prediction was generally poor, with areas of good agreement only for M less than or equal to 1.2. For M more than or equal to 2.), the tangent-cone method predicted the zero-lift drag most accurately.

Chemical memory reactions induced bursting dynamics in gene expression.

Science.gov (United States)

Tian, Tianhai

2013-01-01

Memory is a ubiquitous phenomenon in biological systems in which the present system state is not entirely determined by the current conditions but also depends on the time evolutionary path of the system. Specifically, many memorial phenomena are characterized by chemical memory reactions that may fire under particular system conditions. These conditional chemical reactions contradict to the extant stochastic approaches for modeling chemical kinetics and have increasingly posed significant challenges to mathematical modeling and computer simulation. To tackle the challenge, I proposed a novel theory consisting of the memory chemical master equations and memory stochastic simulation algorithm. A stochastic model for single-gene expression was proposed to illustrate the key function of memory reactions in inducing bursting dynamics of gene expression that has been observed in experiments recently. The importance of memory reactions has been further validated by the stochastic model of the p53-MDM2 core module. Simulations showed that memory reactions is a major mechanism for realizing both sustained oscillations of p53 protein numbers in single cells and damped oscillations over a population of cells. These successful applications of the memory modeling framework suggested that this innovative theory is an effective and powerful tool to study memory process and conditional chemical reactions in a wide range of complex biological systems.

Human Capital Theory: A Holistic Criticism

Science.gov (United States)

Tan, Emrullah

2014-01-01

Human capital theory has had a profound impact on a range of disciplines from economics to education and sociology. The theory has always been the subject of bitter criticisms from the very beginning, but it has comfortably survived and expanded its influence over other research disciplines. Not surprisingly, a considerable number of criticisms…

Quantum mechanical tunneling in chemical physics

CERN Document Server

Nakamura, Hiroki

2016-01-01

Quantum mechanical tunneling plays important roles in a wide range of natural sciences, from nuclear and solid-state physics to proton transfer and chemical reactions in chemistry and biology. Responding to the need for further understanding of multidimensional tunneling, the authors have recently developed practical methods that can be applied to multidimensional systems. Quantum Mechanical Tunneling in Chemical Physics presents basic theories, as well as original ones developed by the authors. It also provides methodologies and numerical applications to real molecular systems. The book offers information so readers can understand the basic concepts and dynamics of multidimensional tunneling phenomena and use the described methods for various molecular spectroscopy and chemical dynamics problems. The text focuses on three tunneling phenomena: (1) energy splitting, or tunneling splitting, in symmetric double well potential, (2) decay of metastable state through tunneling, and (3) tunneling effects in chemical...

Integrable theories that are asymptotically CFT

CERN Document Server

Evans, J M; Jonathan M Evans; Timothy J Hollowood

1995-01-01

A series of sigma models with torsion are analysed which generate their mass dynamically but whose ultra-violet fixed points are non-trivial conformal field theories -- in fact SU(2) WZW models at level k. In contrast to the more familiar situation of asymptotically free theories in which the fixed points are trivial, the sigma models considered here may be termed ``asymptotically CFT''. These theories have previously been conjectured to be quantum integrable; we confirm this by proposing a factorizable S-matrix to describe their infra-red behaviour and then carrying out a stringent test of this proposal. The test involves coupling the theory to a conserved charge and evaluating the response of the free-energy both in perturbation theory to one loop and directly from the S-matrix via the Thermodynamic Bethe Ansatz with a chemical potential at zero temperature. Comparison of these results provides convincing evidence in favour of the proposed S-matrix; it also yields the universal coefficients of the beta-func...

Chemical driving force for rafting in superalloys

CSIR Research Space (South Africa)

Nabarro, FRN

1997-08-15

Full Text Available The author provides a brief overview of the chemical driving forces for rafting in superalloys. Until recently, all theories of the driving force for rafting have considered the compositions of the two phases to be fixed, although accepting...

THE IMPACT OF EMPLOYEE-ORGANIZATION RELATIONSHIP ON INDIVIDUALS’ BEHAVIORAL OUTCOMES OF TASK-RELATED PERFORMANCE, CONTEXTUAL PERFORMANCE AND INTENTION TO TURNOVER: AN EVALUATION WITH SOCIAL EXCHANGE THEORY

Directory of Open Access Journals (Sweden)

Seçil BAL TAŞTAN

2014-01-01

Full Text Available THE IMPACT OF EMPLOYEE-ORGANIZATION RELATIONSHIP ON INDIVIDUALS’ BEHAVIORAL OUTCOMES OF TASK-RELATED PERFORMANCE, CONTEXTUAL PERFORMANCE AND INTENTION TO TURNOVER: AN EVALUATION WITH SOCIAL EXCHANGE THEORY

Lagrangian descriptors of driven chemical reaction manifolds.

Science.gov (United States)

Craven, Galen T; Junginger, Andrej; Hernandez, Rigoberto

2017-08-01

The persistence of a transition state structure in systems driven by time-dependent environments allows the application of modern reaction rate theories to solution-phase and nonequilibrium chemical reactions. However, identifying this structure is problematic in driven systems and has been limited by theories built on series expansion about a saddle point. Recently, it has been shown that to obtain formally exact rates for reactions in thermal environments, a transition state trajectory must be constructed. Here, using optimized Lagrangian descriptors [G. T. Craven and R. Hernandez, Phys. Rev. Lett. 115, 148301 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.148301], we obtain this so-called distinguished trajectory and the associated moving reaction manifolds on model energy surfaces subject to various driving and dissipative conditions. In particular, we demonstrate that this is exact for harmonic barriers in one dimension and this verification gives impetus to the application of Lagrangian descriptor-based methods in diverse classes of chemical reactions. The development of these objects is paramount in the theory of reaction dynamics as the transition state structure and its underlying network of manifolds directly dictate reactivity and selectivity.

Effects of biologically-active chemical mixtures on fish in a wastewater-impacted urban stream

Science.gov (United States)

Barber, Larry B.; Brown, Gregory K.; Nettesheim, Todd G.; Murphy, Elizabeth W.; Bartell, Stephen E.; Schoenfuss, Heiko L.

2011-01-01

Stream flow in urban aquatic ecosystems often is maintained by water-reclamation plant (WRP) effluents that contain mixtures of natural and anthropogenic chemicals that persist through the treatment processes. In effluent-impactedstreams, aquatic organisms such as fish are continuously exposed to biologically-activechemicals throughout their life cycles. The North Shore Channel of the Chicago River (Chicago, Illinois) is part of an urban ecosystem in which > 80% of the annual flow consists of effluent from the North Side WRP. In this study, multiple samplings of the effluent and stream water were conducted and fish (largemouth bass and carp) were collected on 2 occasions from the North Shore Channel. Fish also were collected once from the Outer Chicago Harbor in Lake Michigan, a reference site not impacted by WRP discharges. Over 100 organic chemicals with differing behaviors and biological effects were measured, and 23 compounds were detected in all of the water samples analyzed. The most frequently detected and highest concentration (> 100 μg/L) compounds were ethylenediaminetetraacetic acid and 4-nonylphenolmono-to-tetraethoxycarboxylic acids. Other biologically-activechemicals including bisphenol A, 4-nonylphenol, 4-nonylphenolmono-to-tetraethoxylates, 4-tert-octylphenol, and 4-tert-octylphenolmono-to-tetraethoxylates were detected at lower concentrations (cis-androsterone were detected at even lower concentrations (the North Side WRP effluent and the North Shore Channel, indicating minimal in-stream attenuation. Fish populations are continuously exposed to mixtures of biologically-activechemicals because of the relative persistency of the chemicals with respect to stream hydraulic residence time, and the lack of a fresh water source for dilution. The majority of male fish exhibited vitellogenin induction, a physiological response consistent with exposure to estrogenic compounds. Tissue-level signs of reproductive disruption, such as ovatestis, were not

An overall theory of separation on column or on square cascade

International Nuclear Information System (INIS)

Hodor, I.

1984-01-01

An overall theory of column or square cascade separation has been developed on the basis of only a few assumptions, irrespective of the particular structure of the separating element or the involved physical-chemical processes. The main advantage of the theory is that it clarifies and facilitates the derivation of the mass transfer parameters. Using examples, it is demonstrated that well-known theories, e.g. that of the thermal diffusion column, can be reproduced. The theory is also applied to spray columns whose theory has so far been only slightly developed. (author)

Impact of aging on the solid phase chemical fractionation of uranium in soil

International Nuclear Information System (INIS)

Rout, Sabyasachi; Ajay Kumar; Ravi, P.M.; Tripathi, R.M.

2015-01-01

A distinction should be made between persistence of total uranium (U) in soil and persistence of its bioavailable forms. As U age in soil, there is a change in bioavailability. The aging process is partially reversible if environmental parameters change, although a portion of the U ion will be securely entrapped in the soil particle lattice and not available to be re-solubilized. A study was carried out to reveals the impact of aging on chemical fractionation of U in amended soils from three different origin (Soil A: Metamorphic; Soil B: Sedimentary and Soil C: Ingenious basalt). For the study, 5g from each soil were amended with the 50 ml of water containing 100.0 mg/L of U in a falcon tube. After 7 days the supernatant was removed by centrifugation and the soil was allowed to air dry at room temperature

Fate modelling of chemical compounds with incomplete data sets

DEFF Research Database (Denmark)

Birkved, Morten; Heijungs, Reinout

2011-01-01

Impact assessment of chemical compounds in Life Cycle Impact Assessment (LCIA) and Environmental Risk Assessment (ERA) requires a vast amount of data on the properties of the chemical compounds being assessed. These data are used in multi-media fate and exposure models, to calculate risk levels...... in an approximate way. The idea is that not all data needed in a multi-media fate and exposure model are completely independent and equally important, but that there are physical-chemical and biological relationships between sets of chemical properties. A statistical model is constructed to underpin this assumption...... and other indicators. ERA typically addresses one specific chemical, but in an LCIA, the number of chemicals encountered may be quite high, up to hundreds or thousands. This study explores the development of meta-models, which are supposed to reflect the “true”multi-media fate and exposure model...

A network dynamics approach to chemical reaction networks

Science.gov (United States)

van der Schaft, A. J.; Rao, S.; Jayawardhana, B.

2016-04-01

A treatment of a chemical reaction network theory is given from the perspective of nonlinear network dynamics, in particular of consensus dynamics. By starting from the complex-balanced assumption, the reaction dynamics governed by mass action kinetics can be rewritten into a form which allows for a very simple derivation of a number of key results in the chemical reaction network theory, and which directly relates to the thermodynamics and port-Hamiltonian formulation of the system. Central in this formulation is the definition of a balanced Laplacian matrix on the graph of chemical complexes together with a resulting fundamental inequality. This immediately leads to the characterisation of the set of equilibria and their stability. Furthermore, the assumption of complex balancedness is revisited from the point of view of Kirchhoff's matrix tree theorem. Both the form of the dynamics and the deduced behaviour are very similar to consensus dynamics, and provide additional perspectives to the latter. Finally, using the classical idea of extending the graph of chemical complexes by a 'zero' complex, a complete steady-state stability analysis of mass action kinetics reaction networks with constant inflows and mass action kinetics outflows is given, and a unified framework is provided for structure-preserving model reduction of this important class of open reaction networks.

Molecular codes in biological and chemical reaction networks.

Directory of Open Access Journals (Sweden)

Dennis Görlich

Full Text Available Shannon's theory of communication has been very successfully applied for the analysis of biological information. However, the theory neglects semantic and pragmatic aspects and thus cannot directly be applied to distinguish between (bio- chemical systems able to process "meaningful" information from those that do not. Here, we present a formal method to assess a system's semantic capacity by analyzing a reaction network's capability to implement molecular codes. We analyzed models of chemical systems (martian atmosphere chemistry and various combustion chemistries, biochemical systems (gene expression, gene translation, and phosphorylation signaling cascades, an artificial chemistry, and random reaction networks. Our study suggests that different chemical systems possess different semantic capacities. No semantic capacity was found in the model of the martian atmosphere chemistry, the studied combustion chemistries, and highly connected random networks, i.e. with these chemistries molecular codes cannot be implemented. High semantic capacity was found in the studied biochemical systems and in random reaction networks where the number of second order reactions is twice the number of species. We conclude that our approach can be applied to evaluate the information processing capabilities of a chemical system and may thus be a useful tool to understand the origin and evolution of meaningful information, e.g. in the context of the origin of life.

Ionization Potentials of Chemical Warfare Agents and Related Compounds Determined with Density Functional Theory

National Research Council Canada - National Science Library

Wright, J

2000-01-01

...) agents at contaminated sites. Reported herein are theoretical ionization potentials for CW agents and their related compounds calculated using density functional theory at the B3LYP/6-311+G(2d,p) level of theory...

Meta-Analysis of the Chemical and Non-Chemical Stressors Affecting Childhood Obesity?

Science.gov (United States)

Background: Worldwide, approximately 42 million children under the age of 5 years are considered overweight or obese. While much research has focused on individual behaviors impacting obesity, little research has emphasized the complex interactions of numerous chemical and non-ch...

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.

Short review on chemical bath deposition of thin film and characterization

Energy Technology Data Exchange (ETDEWEB)

Mugle, Dhananjay, E-mail: dhananjayforu@gmail.com; Jadhav, Ghanshyam, E-mail: ghjadhav@rediffmail.com [Depertment of Physics, Shri Chhatrapati Shivaji College, Omerga-413606 (India)

2016-05-06

This reviews the theory of early growth of the thin film using chemical deposition methods. In particular, it critically reviews the chemical bath deposition (CBD) method for preparation of thin films. The different techniques used for characterizations of the chemically films such as X-ray diffractometer (XRD), Scanning electron microscopy (SEM), Transmission electron microscopy (TEM), Electrical conductivity and Energy Dispersive Spectroscopy (EDS) are discussed. Survey shows the physical and chemical properties solely depend upon the time of deposition, temperature of deposition.

Time-of-flight secondary ion mass spectrometry with energetic cluster ion impact ionization for highly sensitive chemical structure characterization

Energy Technology Data Exchange (ETDEWEB)

Hirata, K., E-mail: k.hirata@aist.go.jp [National Metrology Institute of Japan, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565 (Japan); Saitoh, Y.; Chiba, A.; Yamada, K.; Narumi, K. [Takasaki Advanced Radiation Research Institute (TARRI), Japan Atomic Energy Agency (JAEA), Takasaki, Gumma 370-1292 (Japan)

2013-11-01

Energetic cluster ions with energies of the order of sub MeV or greater were applied to time-of-flight (TOF) secondary ion (SI) mass spectrometry. This gave various advantages including enhancement of SIs required for chemical structure characterization and prevention of charging effects in SI mass spectra for organic targets. We report some characteristic features of TOF SI mass spectrometry using energetic cluster ion impact ionization and discuss two future applications of it.

SIMS chemical analysis of extended impacts on the leading and trailing edges of LDEF experiment AO187-2

Science.gov (United States)

Amari, S.; Foote, J.; Swan, P.; Walker, R. M.; Zinner, E.; Lange, G.

1993-01-01

Numerous 'extended impacts' found in both leading and trailing edge capture cells were successfully analyzed for the chemical composition of projectile residues by secondary ion mass spectrometry (SIMS). Most data were obtained from the trailing edge cells where 45 of 58 impacts were classified as 'probably natural' and the remainder as 'possibly man-made debris.' This is in striking contrast to leading edge cells where 9 of 11 impacts so far measured are definitely classified as orbital debris. Although all the leading edge cells had lost their plastic entrance foils during flight, the rate of foil failure was similar to that of the trailing edge cells, 10 percent of which were recovered intact. Ultraviolet embrittlement is suspected as the major cause of failure on both leading and trailing edges. The major impediment to the accurate determination of projectile chemistry is the fractionation of volatile and refractory elements in the hypervelocity impact and redeposition processes. This effect had been noted in a simulation experiment but is more pronounced in the LDEF capture cells, probably due to the higher average velocities of the space impacts. Surface contamination of the pure Ge surfaces with a substance rich in Si, but also containing Mg and Al, provides an additional problem for the accurate determination of impactor chemistry. The effect is variable, being much larger on surfaces that were exposed to space than in those cells that remained intact. Future work will concentrate on the analyses of more leading edge impacts and the development of new SIMS techniques for the measurement of elemental abundances in extended impacts.

The Scientific Work We Love: A Duplex Theory of Scientific Impact and Its Application to the Top-Cited Articles in the First 30 Years of APS Journals.

Science.gov (United States)

Sternberg, Robert J

2018-03-01

This article proposes a duplex theory for understanding the scientific impact of contributions to psychological science. I argue that articles that we "love" can be understood in terms of (a) triangular elements of intimacy, passion, and commitment and (b) types of stories that characterize high-impact articles. Certain kinds of stories (e.g., review articles) are more likely to have lasting impact, on average, than other kinds of stories (e.g., data-driven empirical articles).

Women's strategies for coping with the impacts of domestic violence in Kyrgyzstan: A grounded theory study.

Science.gov (United States)

Childress, Saltanat; Gioia, Deborah; Campbell, Jacquelyn C

2018-03-01

This paper provides an account of the adverse impacts of domestic violence on women in Kyrgyzstan and develops a grounded theory of coping among survivors of abuse. The results indicate that women adopt a range of strategies to prevent, avert, and minimize anticipated violence. Two key aspects of coping appeared in the narratives: 1) maintaining the status quo and 2) developing agency to resist the abuse. The results suggest that Government and nongovernmental organizations must take additional action to draw women to formal violence prevention services. Providing professional help at several levels (e.g., clinical, community, and societal) and promoting problem-focused strategies as part of therapeutic intervention are essential.

Solar energy conversion. Chemical aspects

Energy Technology Data Exchange (ETDEWEB)

Likhtenshtein, Gertz [Ben-Gurion Univ. of the Negev, Beersheba (Israel). Dept. of Chemistry

2012-07-01

Finally filling a gap in the literature for a text that also adopts the chemist's view of this hot topic, Professor Likhtenshtein, an experienced author and internationally renowned scientist, considers different physical and engineering aspects in solar energy conversion. From theory to real-life systems, he shows exactly which chemical reactions take place when converting light energy, providing an overview of the chemical perspective from fundamentals to molecular harvesting systems and solar cells. This essential guide will thus help researchers in academia and industry better understand solar energy conversion, and so ultimately help this promising, multibillion euro/dollar field to expand. (orig.)

Origin of the chemical elements

Energy Technology Data Exchange (ETDEWEB)

Tayler, R J

1984-05-01

The subject is discussed in relation to the composition of initially created matter and changes which have occurred during the life history of the universe, with particular reference to our galaxy and nearby galaxies. Headings are: observations of element abundances (stars, gas clouds in our own and nearby galaxies, hot gas in galaxy clusters, the solar system); the originally created matter (Big Bang theory and early nuclear reactions); processes changing observed composition (galactic evolution; nuclear fusion reactions in stellar interiors; chemical composition of a highly evolved massive star); supernovae (production of heavy elements); chemical evolution of the galaxy; production of very heavy elements (s process, r process).

Unquenched Complex Dirac Spectra at Nonzero Chemical Potential: Two-Color QCD Lattice Data versus Matrix Model

International Nuclear Information System (INIS)

Akemann, Gernot; Bittner, Elmar

2006-01-01

We compare analytic predictions of non-Hermitian chiral random matrix theory with the complex Dirac operator eigenvalue spectrum of two-color lattice gauge theory with dynamical fermions at nonzero chemical potential. The Dirac eigenvalues come in complex conjugate pairs, making the action of this theory real and positive for our choice of two staggered flavors. This enables us to use standard Monte Carlo simulations in testing the influence of the chemical potential and quark mass on complex eigenvalues close to the origin. We find excellent agreement between the analytic predictions and our data for two different volumes over a range of chemical potentials below the chiral phase transition. In particular, we detect the effect of unquenching when going to very small quark masses

Surface Tension of Binary Mixtures Including Polar Components Modeled by the Density Gradient Theory Combined with the PC-SAFT Equation of State

Czech Academy of Sciences Publication Activity Database

Vinš, Václav; Planková, Barbora; Hrubý, Jan

2013-01-01

Roč. 34, č. 5 (2013), s. 792-812 ISSN 0195-928X R&D Projects: GA AV ČR IAA200760905; GA ČR(CZ) GPP101/11/P046; GA ČR GA101/09/1633 Institutional research plan: CEZ:AV0Z20760514 Institutional support: RVO:61388998 Keywords : chemical polarity * gradient theory * surface tension Subject RIV: BJ - Thermodynamics Impact factor: 0.623, year: 2013 http://www.springerlink.com/openurl.asp?genre=article&id=doi:10.1007/s10765-012-1207-z

On Restructurable Control System Theory

Science.gov (United States)

Athans, M.

1983-01-01

The state of stochastic system and control theory as it impacts restructurable control issues is addressed. The multivariable characteristics of the control problem are addressed. The failure detection/identification problem is discussed as a multi-hypothesis testing problem. Control strategy reconfiguration, static multivariable controls, static failure hypothesis testing, dynamic multivariable controls, fault-tolerant control theory, dynamic hypothesis testing, generalized likelihood ratio (GLR) methods, and adaptive control are discussed.

Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis.

Directory of Open Access Journals (Sweden)

Somchai Rice

Full Text Available Recent U.S. legislation permitting recreational use of marijuana in certain states brings the use of marijuana odor as probable cause for search and seizure to the forefront of forensic science, once again. This study showed the use of solid-phase microextraction with multidimensional gas chromatography--mass spectrometry and simultaneous human olfaction to characterize the total aroma of marijuana. The application of odor activity analysis offers an explanation as to why high volatile chemical concentration does not equate to most potent odor impact of a certain compound. This suggests that more attention should be focused on highly odorous compounds typically present in low concentrations, such as nonanal, decanol, o-cymene, benzaldehyde, which have more potent odor impact than previously reported marijuana headspace volatiles.

Modeling in applied sciences a kinetic theory approach

CERN Document Server

Pulvirenti, Mario

2000-01-01

Modeling complex biological, chemical, and physical systems, in the context of spatially heterogeneous mediums, is a challenging task for scientists and engineers using traditional methods of analysis Modeling in Applied Sciences is a comprehensive survey of modeling large systems using kinetic equations, and in particular the Boltzmann equation and its generalizations An interdisciplinary group of leading authorities carefully develop the foundations of kinetic models and discuss the connections and interactions between model theories, qualitative and computational analysis and real-world applications This book provides a thoroughly accessible and lucid overview of the different aspects, models, computations, and methodology for the kinetic-theory modeling process Topics and Features * Integrated modeling perspective utilized in all chapters * Fluid dynamics of reacting gases * Self-contained introduction to kinetic models * Becker–Doring equations * Nonlinear kinetic models with chemical reactions * Kinet...

Understanding the impact of accreditation on quality in healthcare: A grounded theory approach.

Science.gov (United States)

Desveaux, L; Mitchell, J I; Shaw, J; Ivers, N M

2017-11-01

To explore how organizations respond to and interact with the accreditation process and the actual and potential mechanisms through which accreditation may influence quality. Qualitative grounded theory study. Organizations who had participated in Accreditation Canada's Qmentum program during January 2014-June 2016. Individuals who had coordinated the accreditation process or were involved in managing or promoting quality. The accreditation process is largely viewed as a quality assurance process, which often feeds in to quality improvement activities if the feedback aligns with organizational priorities. Three key stages are required for accreditation to impact quality: coherence, organizational buy-in and organizational action. These stages map to constructs outlined in Normalization Process Theory. Coherence is established when an organization and its staff perceive that accreditation aligns with the organization's beliefs, context and model of service delivery. Organizational buy-in is established when there is both a conceptual champion and an operational champion, and is influenced by both internal and external contextual factors. Quality improvement action occurs when organizations take purposeful action in response to observations, feedback or self-reflection resulting from the accreditation process. The accreditation process has the potential to influence quality through a series of three mechanisms: coherence, organizational buy-in and collective quality improvement action. Internal and external contextual factors, including individual characteristics, influence an organization's experience of accreditation. © The Author 2017. Published by Oxford University Press in association with the International Society for Quality in Health Care. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com

The impact of non-motor manifestations of Parkinson's disease on partners: understanding and application of chronic sorrow theory.

Science.gov (United States)

Mercer, Christine J

2015-09-01

Parkinson's disease (PD) can cause many emotions, including grief and a sense of isolation for both the person with PD (referred to as Parkinsonian) and their partner. Such ongoing grief and emotional turmoil can be termed chronic sorrow. The aim of this research is to present accounts of partners' perspectives, analysed in the context of chronic sorrow theory, to offer health professionals an insight into the impact of non-motor PD symptoms on partners. A group of partners of Parkinsonians provided the data through individual stories. These stories were subjected to thematic analysis, using a seven-step process leading to the establishment of themes. Caregiver burden and chronic sorrow is not related to providing physical care, but the emotional care of attempting to minimise the effect of PD, coping with disturbance to sleep, and helping the Parkinsonian to maintain as much independence as possible. Contributors to this article found chronic sorrow theory provided a framework for understanding their emotions. Sharing their experiences with others provided an opportunity to be heard, and enabled them to make sense of individual situations. Chronic sorrow theory provides a useful framework for both partners of Parkinsonians in understanding their emotional responses, and for health professionals in considering the challenges partners face in coping with living with a person with PD.

[Impacts of numerology on acupuncture].

Science.gov (United States)

Chen, Min; Wu, Changqiu; Wu, Xueyi

2016-04-01

Numerology has a long history in China and has the profound impacts on every academic field in TCM, with acupuncture involved. In this paper, the impacts on acupuncture were discussed in different aspects such as the numbers of meridians, the length of meridian, the time taboo of acupuncture, acupuncture manipulation and time acupuncture. It was found that numerology had laid the critical impact on acupuncture and had the profound imprint nowadays. It is of great significance to study the numerology theory in its impacts on acupuncture, in the exploration on the theories behind acupuncture as well as the comprehensive understanding of acupuncture.

Does the QCD vacuum build up a colour chemical potential dynamically?

International Nuclear Information System (INIS)

Sailer, K.; Greiner, W.

1998-01-01

The one-loop effective theory is found for QCD assuming an overcritical homogeneous gluon vector potential background that corresponds to a non-vanishing colour chemical potential. It is found that the vacuum is unstable against building up a non-vanishing colour chemical potential for sufficiently large number of flavours. (author)

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

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry.

Science.gov (United States)

Domingo, Luis R

2016-09-30

A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

Grounded Theory for Creating Adolescent Readers

Science.gov (United States)

Tacy, Cheryl Melissa

2017-01-01

The purpose of this qualitative grounded theory study was to discover the impact on adolescent reading motivation as students were given an opportunity to select recreational reading material and read consistently during class time. This study also explored the motivational impact of student engagement from dialogue with peers about their reading…

Knot theory in modern chemistry.

Science.gov (United States)

Horner, Kate E; Miller, Mark A; Steed, Jonathan W; Sutcliffe, Paul M

2016-11-21

Knot theory is a branch of pure mathematics, but it is increasingly being applied in a variety of sciences. Knots appear in chemistry, not only in synthetic molecular design, but also in an array of materials and media, including some not traditionally associated with knots. Mathematics and chemistry can now be used synergistically to identify, characterise and create knots, as well as to understand and predict their physical properties. This tutorial review provides a brief introduction to the mathematics of knots and related topological concepts in the context of the chemical sciences. We then survey the broad range of applications of the theory to contemporary research in the field.

Fate of chemical warfare agents and toxic indutrial chemicals in landfills

DEFF Research Database (Denmark)

Bartelt-Hunt, D.L.; Barlaz, M.A.; Knappe, D.R.U.

2006-01-01

One component of preparedness for a chemical attack is planning for the disposal of contaminated debris. To assess the feasibility of contaminated debris disposal in municipal solid waste (MSW) landfills, the fate of selected chemical warfare agents (CWAs) and toxic industrial chemicals (TICs......], and two TICs [furan and carbon disulfide] were studied. The effects of both infiltration (climate) and contaminant biodegradability on fate predictions were assessed. Model results showed that hydrolysis and gas-phase advection were the principal fate pathways for CWAs and TICs, respectively. Apart from...... CX and the TICs, none of the investigated compounds was predicted to persist in a landfill for more than 5 years. Climate had little impact on CWA/TIC fate, and biodegradability was only important for compounds with long hydrolysis halflives. Monte Carlo simulations were performed to assess...

PROBIOTIC CLEANING PREPARATIONS VERSUS CHEMICAL DISINFECTANTS

Directory of Open Access Journals (Sweden)

W. Luepcke

2017-12-01

Full Text Available Probiotic detergents are increasingly used and are a real alternative for limiting the use of chemical cleaners, chemical disinfectants and antibiotics. They therefore have a great future because they contribute to animal health, to the hygienic production of food products of animal origin and to their harmlessness and to consumer health and environmental protection where they even have a beneficial effect on the microflora apart from chemical disinfectants that have a negative impact and destroy the beneficial microflora.

On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. V. Comparison and Properties of Electrochemical and Chemical Rate Constants

Science.gov (United States)

Marcus, R. A.

1962-01-01

Using a theory of electron transfers which takes cognizance of reorganization of the medium outside the inner coordination shell and of changes of bond lengths inside it, relations between electrochemical and related chemical rate constants are deduced and compared with the experimental data. A correlation is found, without the use of arbitrary parameters. Effects of weak complexes with added electrolytes are included under specified conditions. The deductions offer a way of coordinating a variety of data in the two fields, internally as well as with each those in another. For example, the rate of oxidation or reduction of a series of related reactants by one reagent is correlated with that of another and with that of the corresponding electrochemical oxidation-reduction reaction, under certain specified conditions. These correlations may also provide a test for distinguishing an electron from an atom transfer mechanism. (auth)

O the Size Dependence of the Chemical Properties of Cloud Droplets: Exploratory Studies by Aircraft

Science.gov (United States)

Twohy, Cynthia H.

1992-09-01

Clouds play an important role in the climate of the earth and in the transport and transformation of chemical species, but many questions about clouds remain unanswered. In particular, the chemical properties of droplets may vary with droplet size, with potentially important consequences. The counterflow virtual impactor (CVI) separates droplets from interstitial particles and gases in a cloud and also can collect droplets in discrete size ranges. As such, the CVI is a useful tool for investigating the chemical components present in droplets of different sizes and their potential interactions with cloud processes. The purpose of this work is twofold. First, the sampling characteristics of the airborne CVI are investigated, using data from a variety of experiments. A thorough understanding of CVI properties is necessary in order to utilize the acquired data judiciously and effectively. Although the impaction characteristics of the CVI seem to be predictable by theory, the airborne instrument is subject to influences that may result in a reduced transmission efficiency for droplets, particularly if the inlet is not properly aligned. Ways to alleviate this problem are being investigated, but currently the imperfect sampling efficiency must be taken into account during data interpretation. Relationships between the physical and chemical properties of residual particles from droplets collected by the CVI and droplet size are then explored in both stratiform and cumulus clouds. The effects of various cloud processes and measurement limitations upon these relationships are discussed. In one study, chemical analysis of different -sized droplets sampled in stratiform clouds showed a dependence of chemical composition on droplet size, with larger droplets containing higher proportions of sodium than non-sea-salt sulfate and ammonium. Larger droplets were also associated with larger residual particles, as expected from simple cloud nucleation theory. In a study of marine

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. © 2013 Published by Elsevier Ltd.

Radiation Dose Measurement Using Chemical Dosimeters

International Nuclear Information System (INIS)

Lee, Min Sun; Kim, Eun Hee; Kim, Yu Ri; Han, Bum Soo

2010-01-01

The radiation dose can be estimated in various ways. Dose estimates can be obtained by either experiment or theoretical analysis. In experiments, radiation impact is assessed by measuring any change caused by energy deposition to the exposed matter, in terms of energy state (physical change), chemical production (chemical change) or biological abnormality (biological change). The chemical dosimetry is based on the implication that the energy deposited to the matter can be inferred from the consequential change in chemical production. The chemical dosimetry usually works on the sample that is an aqueous solution, a biological matter, or an organic substance. In this study, we estimated absorbed doses by quantitating chemical changes in matter caused by radiation exposure. Two different chemical dosimeters, Fricke and ECB (Ethanol-Chlorobenzene) dosimeter, were compared in several features including efficacy as dose indicator and effective dose range

Quantum backreaction in string theory

International Nuclear Information System (INIS)

Evnin, O.

2012-01-01

There are situations in string theory when a finite number of string quanta induce a significant backreaction upon the background and render the perturbation theory infrared-divergent. The simplest example is D0-brane recoil under an impact by closed strings. A more physically interesting case is backreaction on the evolution of a totally compact universe due to closed string gas. Such situations necessitate qualitative amendments to the traditional formulation of string theory in a fixed classical background. In this contribution to the proceedings of the XVII European Workshop on String Theory in Padua, I review solved problems and current investigations in relation to this kind of quantum backreaction effects. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

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).

Hazardous air pollutant emissions from process units in the synthetic organic chemical manufacturing industry: Background information for proposed standards. Volume 1A. National impacts assessment. Draft report

International Nuclear Information System (INIS)

1992-11-01

A draft rule for the regulation of emissions of organic hazardous air pollutants (HAP's) from chemical processes of the synthetic organic chemical manufacturing industry (SOCMI) is being proposed under the authority of Sections 112, 114, 116, and 301 of the Clean Air Act, as amended in 1990. The volume of the Background Information Document presents the results of the national impacts assessment for the proposed rule

Risk assessment of chemicals in foundries: The International Chemical Toolkit pilot-project

International Nuclear Information System (INIS)

Ribeiro, Marcela G.; Filho, Walter R.P.

2006-01-01

In Brazil, problems regarding protection from hazardous substances in small-sized enterprises are similar to those observed in many other countries. Looking for a simple tool to assess and control such exposures, FUNDACENTRO has started in 2005 a pilot-project to implement the International Chemical Control Toolkit. During the series of visits to foundries, it was observed that although many changes have occurred in foundry technology, occupational exposures to silica dust and metal fumes continue to occur, due to a lack of perception of occupational exposure in the work environment. After introducing the Chemical Toolkit concept to the foundry work group, it was possible to show that the activities undertaken to improve the management of chemicals, according to its concept, will support companies in fulfilling government legislations related to chemical management, occupational health and safety, and environmental impact. In the following meetings, the foundry work group and FUNDACENTRO research team will identify 'inadequate work situations'. Based on the Chemical Toolkit, improvement measures will be proposed. Afterwards, a survey will verify the efficency of those measures in the control of hazards and consequently on the management of chemicals. This step is now in course

Chemical-gene interaction networks and causal reasoning for ...

Science.gov (United States)

Evaluating the potential human health and ecological risks associated with exposures to complex chemical mixtures in the environment is one of the main challenges of chemical safety assessment and environmental protection. There is a need for approaches that can help to integrate chemical monitoring and biological effects data to evaluate risks associated with chemicals present in the environment. Here, we used prior knowledge about chemical-gene interactions to develop a knowledge assembly model for detected chemicals at five locations near the North Branch and Chisago wastewater treatment plants (WWTP) in the St. Croix River Basin, MN and WI. The assembly model was used to generate hypotheses about the biological impacts of the chemicals at each location. The hypotheses were tested using empirical hepatic gene expression data from fathead minnows exposed for 12 d at each location. Empirical gene expression data were also mapped to the assembly models to evaluate the likelihood of a chemical contributing to the observed biological responses using richness and concordance statistics. The prior knowledge approach was able predict the observed biological pathways impacted at one site but not the other. Atrazine was identified as a potential contributor to the observed gene expression responses at a location upstream of the North Branch WTTP. Four chemicals were identified as contributors to the observed biological responses at the effluent and downstream o

Management applications of discontinuity theory

Science.gov (United States)

Angeler, David G.; Allen, Craig R.; Barichievy, Chris; Eason, Tarsha; Garmestani, Ahjond S.; Graham, Nicholas A.J.; Granholm, Dean; Gunderson, Lance H.; Knutson, Melinda; Nash, Kirsty L.; Nelson, R. John; Nystrom, Magnus; Spanbauer, Trisha; Stow, Craig A.; Sundstrom, Shana M.

2015-01-01

Human impacts on the environment are multifaceted and can occur across distinct spatiotemporal scales. Ecological responses to environmental change are therefore difficult to predict, and entail large degrees of uncertainty. Such uncertainty requires robust tools for management to sustain ecosystem goods and services and maintain resilient ecosystems.We propose an approach based on discontinuity theory that accounts for patterns and processes at distinct spatial and temporal scales, an inherent property of ecological systems. Discontinuity theory has not been applied in natural resource management and could therefore improve ecosystem management because it explicitly accounts for ecological complexity.Synthesis and applications. We highlight the application of discontinuity approaches for meeting management goals. Specifically, discontinuity approaches have significant potential to measure and thus understand the resilience of ecosystems, to objectively identify critical scales of space and time in ecological systems at which human impact might be most severe, to provide warning indicators of regime change, to help predict and understand biological invasions and extinctions and to focus monitoring efforts. Discontinuity theory can complement current approaches, providing a broader paradigm for ecological management and conservation.

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.

The Role of Electronic Excitations on Chemical Reaction Dynamics at Metal, Semiconductor and Nanoparticle Surfaces

Energy Technology Data Exchange (ETDEWEB)

Tully, John C. [Yale Univ., New Haven, CT (United States)

2017-06-10

Chemical reactions are often facilitated and steered when carried out on solid surfaces, essential for applications such as heterogeneous catalysis, solar energy conversion, corrosion, materials processing, and many others. A critical factor that can determine the rates and pathways of chemical reactions at surfaces is the efficiency and specificity of energy transfer; how fast does energy move around and where does it go? For reactions on insulator surfaces energy transfer generally moves in and out of vibrations of the adsorbed molecule and the underlying substrate. By contrast, on metal surfaces, metallic nanoparticles and semiconductors, another pathway for energy flow opens up, excitation and de-excitation of electrons. This so-called “nonadiabatic” mechanism often dominates the transfer of energy and can directly impact the course of a chemical reaction. Conventional computational methods such as molecular dynamics simulation do not account for this nonadiabatic behavior. The current DOE-BES funded project has focused on developing the underlying theoretical foundation and the computational methodology for the prediction of nonadiabatic chemical reaction dynamics at surfaces. The research has successfully opened up new methodology and new applications for molecular simulation. In particular, over the last three years, the “Electronic Friction” theory, pioneered by the PI, has now been developed into a stable and accurate computational method that is sufficiently practical to allow first principles “on-the-fly” simulation of chemical reaction dynamics at metal surfaces.

Chemical protection against ionizing radiation

International Nuclear Information System (INIS)

Livesey, J.C.; Reed, D.J.

1987-01-01

Over 40 years have passed since the research of the Manhattan Project suggested the possibility of chemical protection against ionizing radiation. During that time, much has been learned about the nature of radiation-induced injury and the factors governing the expression of that injury. Thousands of compounds have been tested for radioprotective efficacy, and numerous theories have been proposed to account for these actions. The literature on chemical radioprotection is large. In this article, the authors consider several of the mechanisms by which chemicals may protect against radiation injury. They have chosen to accent this view of radioprotector research as opposed to that research geared toward developing specific molecules as protective agents because they feel that such an approach is more beneficial in stimulating research of general applicability. This paper describes the matrix of biological factors upon which an exogenous radioprotector is superimposed, and examines evidence for and against various mechanisms by which these agents may protect biological systems against ionizing radiation. It concludes with a brief outlook for research in chemical radioprotection

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. Copyright © 2014 Elsevier Ltd. All rights reserved.

Susceptibility based upon Chemical Interaction with Disease ...

Science.gov (United States)

One of the challenges facing toxicology and risk assessment is that numerous host and environmental factors may modulate vulnerability and risk. An area of increasing interest is the potential for chemicals to interact with background aging and disease processes, an interaction that may yield cumulative damage, altered chemical potency, and increased disease incidence. This review outlines the interactions possible between chemicals and background disease and identifies the type of information needed to evaluate such interactions. Key among these is the existence of a clinically relevant and easy to measure biomarker of disease risk which allows the identification of vulnerable individuals based upon the level of risk biomarker. The impact of toxic chemicals on this biomarker can then be used to predict how the chemical modifies disease risk as long as related mechanistic and toxicological data are consistent with toxicant effect on the disease process. Several case studies are briefly presented which describe the toxic chemical, the clinical biomarker and the impacted disease including: fine particulate matter/decreased heart rate variability/increased cardiopulmonary events; cadmium/decreased glomerular filtration rate/increased chronic kidney disease; methyl mercury/decreased paraoxonase-1/increased cardiovascular risk; trichloroethylene/increased anti-nuclear antibody/autoimmunity; dioxin/increased CYP1A1/hypertension. These case studies point o

A New Topology of Solutions of Chemical Equations

International Nuclear Information System (INIS)

Risteski, Ice B.

2013-01-01

In this work is induced a new topology of solutions of chemical equations by virtue of point-set topology in an abstract stoichiometrical space. Subgenerators of this topology are the coefficients of chemical reaction. Complex chemical reactions, as those of direct reduction of hematite with a carbon, often exhibit distinct properties which can be interpreted as higher level mathematical structures. Here we used a mathematical model that exploits the stoichiometric structure, which can be seen as a topology too, to derive an algebraic picture of chemical equations. This abstract expression suggests exploring the chemical meaning of topological concept. Topological models at different levels of realism can be used to generate a large number of reaction modifications, with a particular aim to determine their general properties. The more abstract the theory is, the stronger the cognitive power is

Zoogeomorphology and resilience theory

Science.gov (United States)

Butler, David R.; Anzah, Faisal; Goff, Paepin D.; Villa, Jennifer

2018-03-01

Zoogeomorphology, the study of animals as geomorphic agents, has been largely overlooked in the context of resilience theory and biogeomorphic systems. In this paper, examples are provided of the interactions between external landscape disturbances and zoogeomorphological agents. We describe cases in which naturally occurring zoogeomorphological agents occupy a landscape, and examine whether those zoogeomorphic agents provide resilience to a landscape or instead serve as a landscape stress capable of inducing a phase-state shift. Several cases are described whereby the presence of exotic (introduced) zoogeomorphic agents overwhelms a landscape and induce collapse. The impact of climate change on species with zoogeomorphological importance is discussed in the context of resilience of a landscape. We conclude with a summary diagram illustrating the relationships existing between zoogeomorphic impacts and landscape resilience in the context of our case studies, and speculate about the future of the study of zoogeomorphology in the framework of resilience theory.

Bio-based chemicals - green, but also sustainable?

DEFF Research Database (Denmark)

Ögmundarson, Ólafur; Herrgard, Markus; Förster, Jochen

For almost two decades, the chemical industry has put great effort into developing bio-chemicals,among others to fight global warming caused by greenhouse gas emissions, one of the biggest threats that are faced by our society today. To facilitate a growing and versatile bio-based chemical...... production, the US Department of Energy proposed in 2004 a list of 12 building block chemicals which can either be converged through biological or chemical conversions. Moving toward more bio-based chemicals, the chemical industry does not only claim to reduce climate change impacts, but also...... that they are increasing overall sustainability in chemical production. Whether such claims are justifiable is unclear. When sustainability of bio-based polymer production is assessed, various environmental trade-offs occur that need to be considered. It is not enough to claim that a bio-chemical is sustainable...

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.

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

2016-01-01

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. PMID:27091972

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.

Development of a simple 12-item theory-based instrument to assess the impact of continuing professional development on clinical behavioral intentions.

Directory of Open Access Journals (Sweden)

France Légaré

Full Text Available Decision-makers in organizations providing continuing professional development (CPD have identified the need for routine assessment of its impact on practice. We sought to develop a theory-based instrument for evaluating the impact of CPD activities on health professionals' clinical behavioral intentions.Our multipronged study had four phases. 1 We systematically reviewed the literature for instruments that used socio-cognitive theories to assess healthcare professionals' clinically-oriented behavioral intentions and/or behaviors; we extracted items relating to the theoretical constructs of an integrated model of healthcare professionals' behaviors and removed duplicates. 2 A committee of researchers and CPD decision-makers selected a pool of items relevant to CPD. 3 An international group of experts (n = 70 reached consensus on the most relevant items using electronic Delphi surveys. 4 We created a preliminary instrument with the items found most relevant and assessed its factorial validity, internal consistency and reliability (weighted kappa over a two-week period among 138 physicians attending a CPD activity. Out of 72 potentially relevant instruments, 47 were analyzed. Of the 1218 items extracted from these, 16% were discarded as improperly phrased and 70% discarded as duplicates. Mapping the remaining items onto the constructs of the integrated model of healthcare professionals' behaviors yielded a minimum of 18 and a maximum of 275 items per construct. The partnership committee retained 61 items covering all seven constructs. Two iterations of the Delphi process produced consensus on a provisional 40-item questionnaire. Exploratory factorial analysis following test-retest resulted in a 12-item questionnaire. Cronbach's coefficients for the constructs varied from 0.77 to 0.85.A 12-item theory-based instrument for assessing the impact of CPD activities on health professionals' clinical behavioral intentions showed adequate validity and

An Approach to Stochastic Peridynamic Theory.

Energy Technology Data Exchange (ETDEWEB)

Demmie, Paul N.

2018-04-01

In many material systems, man-made or natural, we have an incomplete knowledge of geometric or material properties, which leads to uncertainty in predicting their performance under dynamic loading. Given the uncertainty and a high degree of spatial variability in properties of materials subjected to impact, a stochastic theory of continuum mechanics would be useful for modeling dynamic response of such systems. Peridynamic theory is such a theory. It is formulated as an integro- differential equation that does not employ spatial derivatives, and provides for a consistent formulation of both deformation and failure of materials. We discuss an approach to stochastic peridynamic theory and illustrate the formulation with examples of impact loading of geological materials with uncorrelated or correlated material properties. We examine wave propagation and damage to the material. The most salient feature is the absence of spallation, referred to as disorder toughness, which generalizes similar results from earlier quasi-static damage mechanics. Acknowledgements This research was made possible by the support from DTRA grant HDTRA1-08-10-BRCWM. I thank Dr. Martin Ostoja-Starzewski for introducing me to the mechanics of random materials and collaborating with me throughout and after this DTRA project.

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.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 6 ..... in NaClO4 aqueous solutions by specific ion interaction theory and Pitzer equations .... it be part of the basis set of valence internal coordinates in normal mode analysis?

Quantifying the impact of an upwelling filament on the physical-chemical-biological interactions off SW Iberia

Science.gov (United States)

Cravo, A.; Sanchez, R.; Monteiro, C.; Cardeira, S.; Madureira, M.; Rita, F.; Relvas, P.

2017-12-01

Upwelling filaments are mesoscale structures of cold water that stretch seaward in a tongue-like shape with origin in the coastal upwelling zone. Filaments off the Iberian Peninsula are recurrent, showing similarities with those in the Californian coast. The Cape São Vicente, the SW tip of the Iberian Peninsula, is the root of recurrent filaments observed in the satellite imagery during the upwelling season. However, the understanding of its physical and chemical impact on the biological productivity is rather limited. There, a relatively small filament ( 80 km long) was investigated through remote sensing and in situ multidisciplinary observations during an upwelling favourable wind relaxation event, but just after an intense upwelling period. A total of 42 CTD+Rosette casts up to 400 m depth were distributed on an almost regular grid of 15 km mean spacing guided by guided by satellite SST imagery transmitted to the ship in near-real time. The parameters sampled during the sea campaign included: velocity field sampled along the ship track through a hull-mounted 38 kHz RDI ADCP, meteorological variables, temperature, salinity, chlorophyll a, dissolved oxygen, nitrate, phosphate, silicate, cadmium, lead and zinc. The extent of the impact of the filament was evaluated by quantifying the cross-shelf transports of several properties. The amounts conveyed by the filament were much stronger than those expected by the wind-driven Ekman mechanism, showing that it represents an efficient feature for the exchange of water, dissolved and particulate matter from the productive shelf towards the oligotrophic offshore region. Considering the periods of strong upwelling events and the extent of their duration along the year, the amounts of exported matter will certainly enhance the biological productivity of these waters, including its fisheries. These filament data contribute to better understand the physical-chemical-biological interactions of this regional ecosystem.

Applications of Balance Theory to Faculty Effectiveness: An Assessment

Science.gov (United States)

Peterson, Robin T.; Limbu, Yam B.; Xu, Bing; Fischbach, Sarah

2012-01-01

This paper provides a critical examination of the potential role of balance theory and student liking (affect) of instructors as tools for marketing professors in assisting student learning. The nature of balance theory and evidence of the learning impact of affect toward instructors are discussed. An empirical test of the theory is provided, and…

Nanomotor dynamics in a chemically oscillating medium

Energy Technology Data Exchange (ETDEWEB)

Robertson, Bryan, E-mail: bryan.robertson@mail.utoronto.ca; Kapral, Raymond, E-mail: rkapral@chem.utoronto.ca [Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6 (Canada)

2015-04-21

Synthetic nanomotors powered by chemical reactions have potential uses as cargo transport vehicles in both in vivo and in vitro applications. In many situations, motors will have to operate in out-of-equilibrium complex chemically reacting media, which supply fuel to the motors and remove the products they produce. Using molecular simulation and mean-field theory, this paper describes some of the new features that arise when a chemically powered nanomotor, operating through a diffusiophoretic mechanism, moves in an environment that supports an oscillatory chemical reaction network. It is shown how oscillations in the concentrations in chemical species in the environment give rise to oscillatory motor dynamics. More importantly, since the catalytic reactions on the motor that are responsible for its propulsion couple to the bulk phase reaction network, the motor can change its local environment. This process can give rise to distinctive spatiotemporal structures in reaction-diffusion media that occur as a result of active motor motion. Such locally induced nonequilibrium structure will play an important role in applications that involve motor dynamics in complex chemical media.

Nanomotor dynamics in a chemically oscillating medium

International Nuclear Information System (INIS)

Robertson, Bryan; Kapral, Raymond

2015-01-01

Synthetic nanomotors powered by chemical reactions have potential uses as cargo transport vehicles in both in vivo and in vitro applications. In many situations, motors will have to operate in out-of-equilibrium complex chemically reacting media, which supply fuel to the motors and remove the products they produce. Using molecular simulation and mean-field theory, this paper describes some of the new features that arise when a chemically powered nanomotor, operating through a diffusiophoretic mechanism, moves in an environment that supports an oscillatory chemical reaction network. It is shown how oscillations in the concentrations in chemical species in the environment give rise to oscillatory motor dynamics. More importantly, since the catalytic reactions on the motor that are responsible for its propulsion couple to the bulk phase reaction network, the motor can change its local environment. This process can give rise to distinctive spatiotemporal structures in reaction-diffusion media that occur as a result of active motor motion. Such locally induced nonequilibrium structure will play an important role in applications that involve motor dynamics in complex chemical media

The raison d'être of chemical ecology.

Science.gov (United States)

Raguso, Robert A; Agrawal, Anurag A; Douglas, Angela E; Jander, Georg; Kessler, André; Poveda, Katja; Thaler, Jennifer S

2015-03-01

Chemical ecology is a mechanistic approach to understanding the causes and consequences of species interactions, distribution, abundance, and diversity. The promise of chemical ecology stems from its potential to provide causal mechanisms that further our understanding of ecological interactions and allow us to more effectively manipulate managed systems. Founded on the notion that all organisms use endogenous hormones and chemical compounds that mediate interactions, chemical ecology has flourished over the past 50 years since its origin. In this essay we highlight the breadth of chemical ecology, from its historical focus on pheromonal communication, plant-insect interactions, and coevolution to frontier themes including community and ecosystem effects of chemically mediated species interactions. Emerging approaches including the -omics, phylogenetic ecology, the form and function of microbiomes, and network analysis, as well as emerging challenges (e.g., sustainable agriculture and public health) are guiding current growth of this field. Nonetheless, the directions and approaches we advocate for the future are grounded in classic ecological theories and hypotheses that continue to motivate our broader discipline.

Defect-engineered graphene chemical sensors with ultrahigh sensitivity.

Science.gov (United States)

Lee, Geonyeop; Yang, Gwangseok; Cho, Ara; Han, Jeong Woo; Kim, Jihyun

2016-05-25

We report defect-engineered graphene chemical sensors with ultrahigh sensitivity (e.g., 33% improvement in NO2 sensing and 614% improvement in NH3 sensing). A conventional reactive ion etching system was used to introduce the defects in a controlled manner. The sensitivity of graphene-based chemical sensors increased with increasing defect density until the vacancy-dominant region was reached. In addition, the mechanism of gas sensing was systematically investigated via experiments and density functional theory calculations, which indicated that the vacancy defect is a major contributing factor to the enhanced sensitivity. This study revealed that defect engineering in graphene has significant potential for fabricating ultra-sensitive graphene chemical sensors.

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

Directory of Open Access Journals (Sweden)

Luis R. Domingo

2016-09-01

Full Text Available A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT, is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT, the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

Nematic elastomers: from a microscopic model to macroscopic elasticity theory.

Science.gov (United States)

Xing, Xiangjun; Pfahl, Stephan; Mukhopadhyay, Swagatam; Goldbart, Paul M; Zippelius, Annette

2008-05-01

A Landau theory is constructed for the gelation transition in cross-linked polymer systems possessing spontaneous nematic ordering, based on symmetry principles and the concept of an order parameter for the amorphous solid state. This theory is substantiated with help of a simple microscopic model of cross-linked dimers. Minimization of the Landau free energy in the presence of nematic order yields the neoclassical theory of the elasticity of nematic elastomers and, in the isotropic limit, the classical theory of isotropic elasticity. These phenomenological theories of elasticity are thereby derived from a microscopic model, and it is furthermore demonstrated that they are universal mean-field descriptions of the elasticity for all chemical gels and vulcanized media.

Hospital Impact After a Chemical Spill That Compromised the Potable Water Supply: West Virginia, January 2014.

Science.gov (United States)

Hsu, Joy; Del Rosario, Maria C; Thomasson, Erica; Bixler, Danae; Haddy, Loretta; Duncan, Mary Anne

2017-10-01

In January 2014, a chemical spill of 4-methylcyclohexanemethanol and propylene glycol phenyl ethers contaminated the potable water supply of approximately 300,000 West Virginia residents. To understand the spill's impact on hospital operations, we surveyed representatives from 10 hospitals in the affected area during January 2014. We found that the spill-related loss of potable water affected many aspects of hospital patient care (eg, surgery, endoscopy, hemodialysis, and infection control of Clostridium difficile). Hospital emergency preparedness planning could be enhanced by specifying alternative sources of potable water sufficient for hemodialysis, C. difficile infection control, and hospital processing and cleaning needs (in addition to drinking water). (Disaster Med Public Health Preparedness. 2017;11:621-624).

Toxicity of selected organic chemicals to the earthworm Eisenia fetida

Energy Technology Data Exchange (ETDEWEB)

Neuhauser, E.F.; Loehr, R.C.; Malecki, M.R.; Milligan, D.L.; Durkin, P.R.

A number of methods recently have been developed to biologically evaluate the impact of man's activities on soil ecosystems. Two test methods, the 2-d contact test and the 14-d artificial soil test, were used to evaluate the impact of six major classes of organic chemicals on the earthworm Eisenia fetida (Savigny). Of the organic chemicals tested, phenols and amines were the most toxic to the worms, followed in descending order of toxicity by the substituted aromatics, halogenated aliphatics, polycyclic aromatic hydrocarbons, and phthalates. No relationship was found between earthworm toxicity as determined by the contact test and rat, Rattus norvegicus Berkenhout and mouse, Mus musculus L. LD/sub 50/ values. The physicochemical parameters of water solubility, vapor pressure, and octanol/water partition coefficient for the chemicals tested in the contact test did not show a significant relationship to the E. fetida LC/sub 50/ values. These studies indicate that: (i) earthworms can be a suitable biomonitoring tool to assist in measuring the impact of organic chemicals in wastes added to soils and (ii) contact and artificial soil tests can be useful in measuring biological impacts.

Asymmetry Reduction Theory of FDI

DEFF Research Database (Denmark)

Li, Xin

In this paper, I first briefly introduce Moon & Roehl’s (1993, 2001) imbalance theory of FDI, then I identify its three deficiencies that may be responsible for the relative lack of impact of the potentially powerful imbalance logic, and then I propose an asymmetry reduction theory (ARC) of FDI...... and explain its aspiration-resource-control (ARC) framework. I conclude the paper with a brief discussion of the OLI framework being a special case of the ARC framework....

Crisis in Context Theory: An Ecological Model

Science.gov (United States)

Myer, Rick A.; Moore, Holly B.

2006-01-01

This article outlines a theory for understanding the impact of a crisis on individuals and organizations. Crisis in context theory (CCT) is grounded in an ecological model and based on literature in the field of crisis intervention and on personal experiences of the authors. A graphic representation denotes key components and premises of CCT,…

Theory summary

International Nuclear Information System (INIS)

Tang, W.M.

2001-01-01

This is a summary of the advances in magnetic fusion energy theory research presented at the 17th International Atomic Energy Agency Fusion Energy Conference from 19 24 October, 1998 in Yokohama, Japan. Theory and simulation results from this conference provided encouraging evidence of significant progress in understanding the physics of thermonuclear plasmas. Indeed, the grand challenge for this field is to acquire the basic understanding that can readily enable the innovations which would make fusion energy practical. In this sense, research in fusion energy is increasingly able to be categorized as fitting well the 'Pasteur's Quadrant' paradigm, where the research strongly couples basic science ('Bohr's Quadrant') to technological impact ('Edison's Quadrant'). As supported by some of the work presented at this conference, this trend will be further enhanced by advanced simulations. Eventually, realistic three-dimensional modeling capabilities, when properly combined with rapid and complete data interpretation of results from both experiments and simulations, can contribute to a greatly enhanced cycle of understanding and innovation. Plasma science theory and simulation have provided reliable foundations for this improved modeling capability, and the exciting advances in high-performance computational resources have further accelerated progress. There were 68 papers presented at this conference in the area of magnetic fusion energy theory

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

Chemical databases evaluated by order theoretical tools.

Science.gov (United States)

Voigt, Kristina; Brüggemann, Rainer; Pudenz, Stefan

2004-10-01

Data on environmental chemicals are urgently needed to comply with the future chemicals policy in the European Union. The availability of data on parameters and chemicals can be evaluated by chemometrical and environmetrical methods. Different mathematical and statistical methods are taken into account in this paper. The emphasis is set on a new, discrete mathematical method called METEOR (method of evaluation by order theory). Application of the Hasse diagram technique (HDT) of the complete data-matrix comprising 12 objects (databases) x 27 attributes (parameters + chemicals) reveals that ECOTOX (ECO), environmental fate database (EFD) and extoxnet (EXT)--also called multi-database databases--are best. Most single databases which are specialised are found in a minimal position in the Hasse diagram; these are biocatalysis/biodegradation database (BID), pesticide database (PES) and UmweltInfo (UMW). The aggregation of environmental parameters and chemicals (equal weight) leads to a slimmer data-matrix on the attribute side. However, no significant differences are found in the "best" and "worst" objects. The whole approach indicates a rather bad situation in terms of the availability of data on existing chemicals and hence an alarming signal concerning the new and existing chemicals policies of the EEC.

Managing major chemical accidents in China: Towards effective risk information

NARCIS (Netherlands)

He, G.; Zhang, L.; Lu, Y.; Mol, A.P.J.

2011-01-01

Chemical industries, from their very inception, have been controversial due to the high risks they impose on safety of human beings and the environment. Recent decades have witnessed increasing impacts of the accelerating expansion of chemical industries and chemical accidents have become a major

Critical Race Theory and the Limits of Relational Theory in Social Work with Women.

Science.gov (United States)

Quinn, Camille R; Grumbach, Giesela

2015-01-01

The authors present a conceptual framework for expanding the use of relational theory with African-American women. Relational theory (RT) informs practice with women but is inadequate in addressing all aspects of culture and identity. RT presumes that all women desire or are able to make therapeutic connections, yet race, gender, and cultural experiences influence their ability to do so. Successful practice with minority women must address racism and its impact. Critical race theory (CRT) that incorporates a solution-focused (SF) approach is well-suited to address the limits of RT. This overview of a CRT/SF approach describes treatment for diverse women that extends RT and enhances effective social work practice to provide culturally sensitive treatment to women.

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......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 atmospheric impacts of monoterpene ozonolysis on global stabilised Criegee intermediate budgets and SO2 oxidation: experiment, theory and modelling

Directory of Open Access Journals (Sweden)

M. J. Newland

2018-05-01

CHOO. The experimental results are interpreted through theoretical studies of the SCI unimolecular reactions and bimolecular reactions with H2O, characterised for α-pinene and β-pinene at the M06-2X/aug-cc-pVTZ level of theory. The theoretically derived rates agree with the experimental results within the uncertainties. A global modelling study, applying the experimental results within the GEOS-Chem chemical transport model, suggests that > 97 % of the total monoterpene-derived global SCI burden is comprised of SCIs with a structure that determines that they react slowly with water and that their atmospheric fate is dominated by unimolecular reactions. Seasonally averaged boundary layer concentrations of monoterpene-derived SCIs reach up to 1.4  ×  104 cm−3 in regions of elevated monoterpene emissions in the tropics. Reactions of monoterpene-derived SCIs with SO2 account for < 1 % globally but may account for up to 60 % of the gas-phase SO2 removal over areas of tropical forests, with significant localised impacts on the formation of sulfate aerosol and hence the lifetime and distribution of SO2.

The atmospheric impacts of monoterpene ozonolysis on global stabilised Criegee intermediate budgets and SO2 oxidation: experiment, theory and modelling

Science.gov (United States)

Newland, Mike J.; Rickard, Andrew R.; Sherwen, Tomás; Evans, Mathew J.; Vereecken, Luc; Muñoz, Amalia; Ródenas, Milagros; Bloss, William J.

2018-05-01

interpreted through theoretical studies of the SCI unimolecular reactions and bimolecular reactions with H2O, characterised for α-pinene and β-pinene at the M06-2X/aug-cc-pVTZ level of theory. The theoretically derived rates agree with the experimental results within the uncertainties. A global modelling study, applying the experimental results within the GEOS-Chem chemical transport model, suggests that > 97 % of the total monoterpene-derived global SCI burden is comprised of SCIs with a structure that determines that they react slowly with water and that their atmospheric fate is dominated by unimolecular reactions. Seasonally averaged boundary layer concentrations of monoterpene-derived SCIs reach up to 1.4 × 104 cm-3 in regions of elevated monoterpene emissions in the tropics. Reactions of monoterpene-derived SCIs with SO2 account for < 1 % globally but may account for up to 60 % of the gas-phase SO2 removal over areas of tropical forests, with significant localised impacts on the formation of sulfate aerosol and hence the lifetime and distribution of SO2.

Cross-coupling effects in chemically non-equilibrium viscous compressible flows

International Nuclear Information System (INIS)

Kustova, E.V.; Giordano, D.

2011-01-01

Graphical abstract: Self-cosistent kinetic-theory description of chemical-reaction rates and mean normal stress in one-temperature viscous compressible gas flows. Reaearch highlights: → In chemically non-equilibrium viscous compressible flows, the rate of each reaction depends on the velocity divergence and rates of all other reactions. → Cross effects between the rates of chemical reactions and normal mean stress can be found in the symmetric form and expressed in terms of the reaction affinities. → In the case of small affinities, the entropy production is unconditionally non-negative; in the case of finite affinities, the entropy production related to the scalar forces has no definite sign. - Abstract: A closed self-consistent description of a one-temperature non-equilibrium reacting flow is presented on the basis of the kinetic theory methods. A general case including internal degrees of freedom, dissociation-recombination and exchange reactions, and arbitrary values of affinities of chemical reactions is considered. Chemical-reaction rates and mean normal stress in viscous compressible flows are studied and a symmetric cross coupling between these terms is found. It is shown that the rate of each chemical reaction and the mean normal stress depend on velocity divergence and affinities of all chemical reactions; the law of mass action is violated in viscous flows. The results obtained in the frame of linear irreversible thermodynamics can be deduced from the proposed model for the particular case of small affinities. The reciprocal Onsager-Casimir relations are verified, the symmetry of kinetic coefficients is demonstrated, and the entropy production in a viscous flow is studied.

The impact of lignin downregulation on alfalfa yield, chemical composition, and in vitro gas production.

Science.gov (United States)

Getachew, Girma; Laca, Emilio A; Putnam, Daniel H; Witte, Dave; McCaslin, Mark; Ortega, Kara P; DePeters, Edward J

2018-02-06

Lignin is a complex, phenolic polymer found in plant cell walls that is essential for mechanical support, water and mineral transport, and defense in vascular plants. Over ten different enzymes play a role in the synthesis of lignin in plants. Suppression of any one enzyme or combinations of these enzymes may change the concentration and composition of lignin in the genetically transformed plants. Two lines of alfalfa that were downregulated for caffeoyl coenzyme A O-methyltransferase were used to assess the impact of lignin downregulation on chemical composition and fermentation rate and extent using an in vitro gas production technique. A total of 64 samples consisting of two reduced lignin (RL) and two controls (CL), four field replicates, two cutting intervals (CIs; 28 and 35 days), and two cuts (Cut-1 and Cut-3) were used. No differences were detected in yield, crude protein, neutral detergent fiber (aNDF), and acid detergent fiber between the lines when harvested at the 28-day CI. The acid detergent lignin (ADL) concentration in RL alfalfa lines was significantly (P gas production and metabolizable energy content were greater in RL than in CL alfalfa. RL lines had 3.8% indigestible aNDF per unit ADL, whereas CL had 3.4% (P < 0.01). The positive effect of lignin downregulation was more pronounced when intervals between harvests were longer (35-day CI compared with the 28-day CI). Lignin downregulation in alfalfa offers an opportunity to extend harvesting time (CI) for higher yield without compromising the nutritional quality of the alfalfa forage for dairy and livestock feeding. However, the in vitro results reported here warrant further study using in vivo methods. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

The chemical reactivity descriptors, such as electronegativity, hardness and electrophilicity of major oxides computed from density functional theory are reported in this paper. These parameters are plotted within a fitness landscape diagram, showing that the principles of minimum electrophilicity (MEP) and maximum ...

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

adamantan-2-ylidene)benzohydrazide followed by the quantum chemical calculations at the DFT level of theory have identified four stable conformers of this potential antibacterial agent in solution: one “central” cis- and three (“central”, “left” and “right”) ...

Developing a theory-based instrument to assess the impact of continuing professional development activities on clinical practice: a study protocol

Directory of Open Access Journals (Sweden)

Rousseau Michel

2011-03-01

Full Text Available Abstract Background Continuing professional development (CPD is one of the principal means by which health professionals (i.e. primary care physicians and specialists maintain, improve, and broaden the knowledge and skills required for optimal patient care and safety. However, the lack of a widely accepted instrument to assess the impact of CPD activities on clinical practice thwarts researchers' comparisons of the effectiveness of CPD activities. Using an integrated model for the study of healthcare professionals' behaviour, our objective is to develop a theory-based, valid, reliable global instrument to assess the impact of accredited CPD activities on clinical practice. Methods Phase 1: We will analyze the instruments identified in a systematic review of factors influencing health professionals' behaviours using criteria that reflect the literature on measurement development and CPD decision makers' priorities. The outcome of this phase will be an inventory of instruments based on social cognitive theories. Phase 2: Working from this inventory, the most relevant instruments and their related items for assessing the concepts listed in the integrated model will be selected. Through an e-Delphi process, we will verify whether these instruments are acceptable, what aspects need revision, and whether important items are missing and should be added. The outcome of this phase will be a new global instrument integrating the most relevant tools to fit our integrated model of healthcare professionals' behaviour. Phase 3: Two data collections are planned: (1 a test-retest of the new instrument, including item analysis, to assess its reliability and (2 a study using the instrument before and after CPD activities with a randomly selected control group to explore the instrument's mere-measurement effect. Phase 4: We will conduct individual interviews and focus groups with key stakeholders to identify anticipated barriers and enablers for implementing the

The role of science in environmental impact assessment: process and procedure versus purpose in the development of theory

International Nuclear Information System (INIS)

Cashmore, Matthew

2004-01-01

Increasing emphasis has been placed in recent years on development of the theory of Environmental Impact Assessment (EIA), primarily as a consequence of increasing recognition that the theoretical basis of 'state-of-the-art' EIA is inadequately developed and detailed. This study reviews consideration given in the research literature to the role of science in EIA in order to identify implicit theories. It is suggested that there are two main interpretations of the role of science in EIA (EIA as applied science and EIA as civic science) and five distinct models are identified within these paradigms. These models appear to be based predominantly on existing philosophies of science (such as positivism or relativism) and simplistic and ill-defined conceptions of the purposes of EIA. A broad model is proposed for the advancement of theory regarding the role of science in EIA which emphasises conceptual consideration and empirical investigation of the purposes, and hence outcomes, of EIA and the causal processes utilised to achieve these purposes. The model necessitates a reorientation of the research agenda, away from process and procedure to focus on substantive purposes, and this will require more integrative and connective research than has been commonplace in the past. The EIA research agenda must evolve and mature if this globally significant decision tool is to fulfil its potential

Fetal protection and potential liability: judicial application of the Pregnancy Discrimination Act and the disparate impact theory.

Science.gov (United States)

Moelis, L S

1985-01-01

"Fetal vulnerability programs," which are employer attempts to protect employees' unborn fetuses from harm caused by the mothers' exposure to hazardous material in the workplace, have been challenged as a form of employment discrimination. This Note analyzes the recent judicial application of the Pregnancy Discrimination Act (PDA) and the disparate impact theory to fetal vulnerability cases. The Note also examines the business necessity defense's accommodation of legitimate employer interests. The Note concludes that a more potent business necessity defense, a stricter standard for evaluating alternative protective measures, and a judicial interpretation of the PDA which is more consistent with congressional intent are necessary for fair and reasonable resolution of these cases.

Single-Molecule Electronics: Chemical and Analytical Perspectives.

Science.gov (United States)

Nichols, Richard J; Higgins, Simon J

2015-01-01

It is now possible to measure the electrical properties of single molecules using a variety of techniques including scanning probe microcopies and mechanically controlled break junctions. Such measurements can be made across a wide range of environments including ambient conditions, organic liquids, ionic liquids, aqueous solutions, electrolytes, and ultra high vacuum. This has given new insights into charge transport across molecule electrical junctions, and these experimental methods have been complemented with increasingly sophisticated theory. This article reviews progress in single-molecule electronics from a chemical perspective and discusses topics such as the molecule-surface coupling in electrical junctions, chemical control, and supramolecular interactions in junctions and gating charge transport. The article concludes with an outlook regarding chemical analysis based on single-molecule conductance.

CHEMICAL AND PHYSICAL CHARACTERIZATION OF COLLAPSING LOW-MASS PRESTELLAR DENSE CORES

Energy Technology Data Exchange (ETDEWEB)

Hincelin, U. [Department of Chemistry, University of Virginia, Charlottesville, VA 22904 (United States); Commerçon, B. [Ecole Normale Supérieure de Lyon, CRAL, UMR 5574 du CNRS, Université Lyon I, 46 Allée d’Italie, F-69364 Lyon cedex 07 (France); Wakelam, V.; Hersant, F.; Guilloteau, S. [Univ. Bordeaux, LAB, UMR 5804, F-33270, Floirac (France); Herbst, E., E-mail: ugo.hincelin@gmail.com [Departments of Chemistry and Astronomy, University of Virginia, Charlottesville, VA 22904 (United States)

2016-05-01

The first hydrostatic core, also called the first Larson core, is one of the first steps in low-mass star formation as predicted by theory. With recent and future high-performance telescopes, the details of these first phases are becoming accessible, and observations may confirm theory and even present new challenges for theoreticians. In this context, from a theoretical point of view, we study the chemical and physical evolution of the collapse of prestellar cores until the formation of the first Larson core, in order to better characterize this early phase in the star formation process. We couple a state-of-the-art hydrodynamical model with full gas-grain chemistry, using different assumptions for the magnetic field strength and orientation. We extract the different components of each collapsing core (i.e., the central core, the outflow, the disk, the pseudodisk, and the envelope) to highlight their specific physical and chemical characteristics. Each component often presents a specific physical history, as well as a specific chemical evolution. From some species, the components can clearly be differentiated. The different core models can also be chemically differentiated. Our simulation suggests that some chemical species act as tracers of the different components of a collapsing prestellar dense core, and as tracers of the magnetic field characteristics of the core. From this result, we pinpoint promising key chemical species to be observed.

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....

Finite density two color chiral perturbation theory revisited

Science.gov (United States)

Adhikari, Prabal; Beleznay, Soma B.; Mannarelli, Massimo

2018-06-01

We revisit two-color, two-flavor chiral perturbation theory at finite isospin and baryon density. We investigate the phase diagram obtained varying the isospin and the baryon chemical potentials, focusing on the phase transition occurring when the two chemical potentials are equal and exceed the pion mass (which is degenerate with the diquark mass). In this case, there is a change in the order parameter of the theory that does not lend itself to the standard picture of first order transitions. We explore this phase transition both within a Ginzburg-Landau framework valid in a limited parameter space and then by inspecting the full chiral Lagrangian in all the accessible parameter space. Across the phase transition between the two broken phases the order parameter becomes an SU(2) doublet, with the ground state fixing the expectation value of the sum of the magnitude squared of the pion and the diquark fields. Furthermore, we find that the Lagrangian at equal chemical potentials is invariant under global SU(2) transformations and construct the effective Lagrangian of the three Goldstone degrees of freedom by integrating out the radial fluctuations.

Observant, Nonaggressive Temperament Predicts Theory-of-Mind Development

Science.gov (United States)

Wellman, Henry M.; Lane, Jonathan D.; LaBounty, Jennifer; Olson, Sheryl L.

2011-01-01

Temperament dimensions influence children's approach to and participation in social interactive experiences which reflect and impact children's social understandings. Therefore, temperament differences might substantially impact theory-of-mind development in early childhood. Using longitudinal data, we report that certain early temperament…

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

Density-functional theory of atoms and molecules

CERN Document Server

Parr, Robert G

1995-01-01

Provides an account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. This book contains a discussion of the chemical potential and its derivatives. It is intended for physicists, chemists, and advanced students in chemistry.

The origin of the chemical elements

International Nuclear Information System (INIS)

Tayler, R.J.

1984-01-01

The subject is discussed in relation to the composition of initially created matter and changes which have occurred during the life history of the universe, with particular reference to our galaxy and nearby galaxies. Headings are: observations of element abundances (stars, gas clouds in our own and nearby galaxies, hot gas in galaxy clusters, the solar system); the originally created matter (Big Bang theory and early nuclear reactions); processes changing observed composition (galactic evolution; nuclear fusion reactions in stellar interiors; chemical composition of a highly evolved massive star); supernovae (production of heavy elements); chemical evolution of the galaxy; production of very heavy elements (s process, r process). (U.K.)

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

Science.gov (United States)

2010-01-01

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 available as an XML file in

Evaluating the "Threshold Theory": Can Head Impact Indicators Help?

Science.gov (United States)

Mihalik, Jason P; Lynall, Robert C; Wasserman, Erin B; Guskiewicz, Kevin M; Marshall, Stephen W

2017-02-01

This study aimed to determine the clinical utility of biomechanical head impact indicators by measuring the sensitivity, specificity, positive predictive value (PV+), and negative predictive value (PV-) of multiple thresholds. Head impact biomechanics (n = 283,348) from 185 football players in one Division I program were collected. A multidisciplinary clinical team independently made concussion diagnoses (n = 24). We dichotomized each impact using diagnosis (yes = 24, no = 283,324) and across a range of plausible impact indicator thresholds (10g increments beginning with a resultant linear head acceleration of 50g and ending with 120g). Some thresholds had adequate sensitivity, specificity, and PV-. All thresholds had low PV+, with the best recorded PV+ less than 0.4% when accounting for all head impacts sustained by our sample. Even when conservatively adjusting the frequency of diagnosed concussions by a factor of 5 to account for unreported/undiagnosed injuries, the PV+ of head impact indicators at any threshold was no greater than 1.94%. Although specificity and PV- appear high, the low PV+ would generate many unnecessary evaluations if these indicators were the sole diagnostic criteria. The clinical diagnostic value of head impact indicators is considerably questioned by these data. Notwithstanding, valid sensor technologies continue to offer objective data that have been used to improve player safety and reduce injury risk.

Aquatic exposures of chemical mixtures in urban environments: Approaches to impact assessment.

Science.gov (United States)

de Zwart, Dick; Adams, William; Galay Burgos, Malyka; Hollender, Juliane; Junghans, Marion; Merrington, Graham; Muir, Derek; Parkerton, Thomas; De Schamphelaere, Karel A C; Whale, Graham; Williams, Richard

2018-03-01

Urban regions of the world are expanding rapidly, placing additional stress on water resources. Urban water bodies serve many purposes, from washing and sources of drinking water to transport and conduits for storm drainage and effluent discharge. These water bodies receive chemical emissions arising from either single or multiple point sources, diffuse sources which can be continuous, intermittent, or seasonal. Thus, aquatic organisms in these water bodies are exposed to temporally and compositionally variable mixtures. We have delineated source-specific signatures of these mixtures for diffuse urban runoff and urban point source exposure scenarios to support risk assessment and management of these mixtures. The first step in a tiered approach to assessing chemical exposure has been developed based on the event mean concentration concept, with chemical concentrations in runoff defined by volumes of water leaving each surface and the chemical exposure mixture profiles for different urban scenarios. Although generalizations can be made about the chemical composition of urban sources and event mean exposure predictions for initial prioritization, such modeling needs to be complemented with biological monitoring data. It is highly unlikely that the current paradigm of routine regulatory chemical monitoring alone will provide a realistic appraisal of urban aquatic chemical mixture exposures. Future consideration is also needed of the role of nonchemical stressors in such highly modified urban water bodies. Environ Toxicol Chem 2018;37:703-714. © 2017 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. on behalf of SETAC. © 2017 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. on behalf of SETAC.

Marcus wins nobel prize in chemistry for electron transfer theory

International Nuclear Information System (INIS)

Levi, B.G.

1993-01-01

This article describes the work of Rudolf Marcus of Caltech leading to his receipt of the 1992 Nobel Prize in Chemistry open-quotes for his contributions to the theory of electron transfer reactions in chemical systems.close quotes Applications of Marcus' theory include such diverse phenomena as photosynthesis, electrically conducting polymers, chemiluminescence, and corrosion. Historical aspects of his career are given. 10 refs., 1 fig

Prescription Drug Use among College Students: A Test of Criminal Spin Theory

Science.gov (United States)

Lin, Wan-Chun

2017-01-01

Criminal spin theory developed by Ronel intends to provide a more comprehensive explanation of criminal behavior. It includes wide-ranging factors that impact human behavior at an individual, group, and cultural level. According to criminal spin theory, an event or a set of events can impact human emotions, thoughts, and behaviors. With the…

Lattice simulations of QCD-like theories at finite baryon density

Energy Technology Data Exchange (ETDEWEB)

Scior, Philipp Friedrich

2016-07-13

The exploration of the phase diagram of quantum chromodynamics (QCD) is of great importance to describe e.g. the properties of neutron stars or heavy-ion collisions. Due to the sign problem of lattice QCD at finite chemical potential we need effective theories to study QCD at finite density. Here, we use a three-dimensional Polyakov-loop theory to study the phase diagrams of QCD-like theories. In particular, we investigate the heavy quark limit of the QCD-like theories where the effective theory can be derived from the full theory by a combined strong coupling and hopping expansion. This expansion can be systematically improved order by order. Since there is no sign problem for the QCD-like theories we consider, we can compare our results to data from lattice calculations of the full theories to make qualitative and quantitative statements of the effective theory's validity. We start by deriving the effective theory up to next-to-next-to leading-order, in particular for two-color and G{sub 2}-QCD where replace the three colors in QCD with only two colors or respectively replace the gauge group SU(3) of QCD with G{sub 2}. We will then apply the effective theory at finite temperature mainly to test the theory and the implementation but also to make some predictions for the deconfinement phase transition in G{sub 2} Yang-Mills theory. Finally, we turn our attention to the cold and dense regime of the phase diagram where we observe a sharp increase of the baryon density with the quark chemical potential μ, when μ reaches half the diquark mass. At vanishing temperature this is expected to happen in a quantum phase transition with Bose-Einstein-condensation of diquarks. In contrast to the liquid-gas transition in QCD, the phase transition to the Bose-Einstein condensate is continuous. We find evidence that the effective theories for heavy quarks are able to describe the qualitative difference between first and second order phase transitions. For even higher μ we

Lattice simulations of QCD-like theories at finite baryon density

International Nuclear Information System (INIS)

Scior, Philipp Friedrich

2016-01-01

The exploration of the phase diagram of quantum chromodynamics (QCD) is of great importance to describe e.g. the properties of neutron stars or heavy-ion collisions. Due to the sign problem of lattice QCD at finite chemical potential we need effective theories to study QCD at finite density. Here, we use a three-dimensional Polyakov-loop theory to study the phase diagrams of QCD-like theories. In particular, we investigate the heavy quark limit of the QCD-like theories where the effective theory can be derived from the full theory by a combined strong coupling and hopping expansion. This expansion can be systematically improved order by order. Since there is no sign problem for the QCD-like theories we consider, we can compare our results to data from lattice calculations of the full theories to make qualitative and quantitative statements of the effective theory's validity. We start by deriving the effective theory up to next-to-next-to leading-order, in particular for two-color and G_2-QCD where replace the three colors in QCD with only two colors or respectively replace the gauge group SU(3) of QCD with G_2. We will then apply the effective theory at finite temperature mainly to test the theory and the implementation but also to make some predictions for the deconfinement phase transition in G_2 Yang-Mills theory. Finally, we turn our attention to the cold and dense regime of the phase diagram where we observe a sharp increase of the baryon density with the quark chemical potential μ, when μ reaches half the diquark mass. At vanishing temperature this is expected to happen in a quantum phase transition with Bose-Einstein-condensation of diquarks. In contrast to the liquid-gas transition in QCD, the phase transition to the Bose-Einstein condensate is continuous. We find evidence that the effective theories for heavy quarks are able to describe the qualitative difference between first and second order phase transitions. For even higher μ we find the rise of the

Long-Term Impact of Valid Case Criterion on Capturing Population-Level Growth under Item Response Theory Equating. Research Report. ETS RR-17-17

Science.gov (United States)

Deng, Weiling; Monfils, Lora

2017-01-01

Using simulated data, this study examined the impact of different levels of stringency of the valid case inclusion criterion on item response theory (IRT)-based true score equating over 5 years in the context of K-12 assessment when growth in student achievement is expected. Findings indicate that the use of the most stringent inclusion criterion…

Chemical kinetics and reaction mechanism

International Nuclear Information System (INIS)

Jung, Ou Sik; Park, Youn Yeol

1996-12-01

This book is about chemical kinetics and reaction mechanism. It consists of eleven chapters, which deal with reaction and reaction speed on reaction mechanism, simple reaction by rate expression, reversible reaction and simultaneous reaction, successive reaction, complicated reaction mechanism, assumption for reaction mechanism, transition state theory, successive reaction and oscillating reaction, reaction by solution, research method high except kinetics on reaction mechanism, high reaction of kinetics like pulsed radiolysis.

Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

Science.gov (United States)

Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

2018-06-13

An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

Academic Training Lecture | Game Theory | 8 - 9 May

CERN Multimedia

2014-01-01

Game Theory (1 & 2), by Elias Koutsoupias (Professor of Computer Science, University of Oxford, UK).   Thursday 8 May and Friday 9 May from 11 a.m. to 12 a.m. CERN (500-1-001 - Main Auditorium) Description: This lecture series will present the main directions of Algorithmic Game Theory, a new field that has emerged in the last two decades at the interface of Game Theory and Computer Science, because of the unprecedented growth in size, complexity, and impact of the Internet and the Web. These include the price of anarchy (what is the impact of selfishness on a system of competing entities), computational complexity (can the market find a reasonable solution), mechanisms and auctions (what incentives to give to selfish individuals). See the Indico page here.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Time-dependent density functional theory (TDDFT)was used to assign the electronic absorption bands observed experimentally. Pyridine derivative showed two bands at shorter λmax compared to the others, both experimentally and theoretically. The NMR chemical shifts were computed for protons and carbons using GIAO ...

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Keywords. Hardness; softness; hard & soft acids bases (HSAB); principle of maximum hardness (PMH) density functional theory (DFT). Abstract. The concept of chemical hardness is reviewed from a personal point of view. Author Affiliations. Ralph G Pearson1. Chemistry Department, University of California, Santa Barbara, ...

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Diabatic potential energy surfaces of H + CO .... to locate the minimum energy conformation using quantum chemical theory. ... Effect of electrostatic interactions on the formation of proton transfer pathways in human carbonic anhydrase II ... In silico characterization of antifreeze proteins using computational tools and servers.

Anisotropic chemical strain in cubic ceria due to oxygen-vacancy-induced elastic dipoles.

Science.gov (United States)

Das, Tridip; Nicholas, Jason D; Sheldon, Brian W; Qi, Yue

2018-06-06

Accurate characterization of chemical strain is required to study a broad range of chemical-mechanical coupling phenomena. One of the most studied mechano-chemically active oxides, nonstoichiometric ceria (CeO2-δ), has only been described by a scalar chemical strain assuming isotropic deformation. However, combined density functional theory (DFT) calculations and elastic dipole tensor theory reveal that both the short-range bond distortions surrounding an oxygen-vacancy and the long-range chemical strain are anisotropic in cubic CeO2-δ. The origin of this anisotropy is the charge disproportionation between the four cerium atoms around each oxygen-vacancy (two become Ce3+ and two become Ce4+) when a neutral oxygen-vacancy is formed. Around the oxygen-vacancy, six of the Ce3+-O bonds elongate, one of the Ce3+-O bond shorten, and all seven of the Ce4+-O bonds shorten. Further, the average and maximum chemical strain values obtained through tensor analysis successfully bound the various experimental data. Lastly, the anisotropic, oxygen-vacancy-elastic-dipole induced chemical strain is polarizable, which provides a physical model for the giant electrostriction recently discovered in doped and non-doped CeO2-δ. Together, this work highlights the need to consider anisotropic tensors when calculating the chemical strain induced by dilute point defects in all materials, regardless of their symmetry.

On the Mathematical Structure of Balanced Chemical Reaction Networks Governed by Mass Action Kinetics

NARCIS (Netherlands)

Schaft, Arjan van der; Rao, Shodhan; Jayawardhana, Bayu

2013-01-01

Motivated by recent progress on the interplay between graph theory, dynamics, and systems theory, we revisit the analysis of chemical reaction networks described by mass action kinetics. For reaction networks possessing a thermodynamic equilibrium we derive a compact formulation exhibiting at the

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 ...

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

OpenAIRE

Luis R. Domingo

2016-01-01