WorldWideScience

Sample records for quantum chemistry characteristics

  1. Quantum chemistry

    CERN Document Server

    Lowe, John P

    1993-01-01

    Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,

  2. Quantum chemistry calculation and experimental study on coal ash fusion characteristics of coal blend

    Energy Technology Data Exchange (ETDEWEB)

    Chen Yushuang; Zhang Zhong-xiao; Wu Xiao-jiang; Li Jie; Guang Rong-qing; Yan Bo [University of Shanghai for Science and Technology, Shanghai (China). Department of Power Engineering

    2009-07-01

    The coal ash fusion characteristics of high fusibility coal blending with two low fusibility coals respectively were studied. The data were analyzed using quantum chemistry methods and experiment from micro-and macro-molecular structures. The results show that Ca{sup 2+}, as the electron acceptor, easily enters into the lattice of mullite, causing a transition from mullite to anorthite. Mullite is much more stable than anorthite. Ca{sup 2+} of anorthite occupies the larger cavities with the (SiO{sub 4}){sup 4-} tetrahedral or (AlO{sub 4}){sup 5-} tetrahedral rings respectively. Ca atom linked O weakens Si-O bond, leading ash fusion point to reduce effectively. The chemistry, reactivity sites and bond-formation characteristics of minerals can well explain the reaction mechanism refractory minerals and flux ash melting process at high temperature. The results of experiment are agreed with the theory analysis by using ternary phase diagrams and quantitative calculation. 27 refs., 9 figs., 3 tabs.

  3. Principles of quantum chemistry

    CERN Document Server

    George, David V

    2013-01-01

    Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems.This book describes chemical bonding and its two specific problems - bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum c

  4. Advances in quantum chemistry

    CERN Document Server

    Sabin, John R

    2013-01-01

    Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features

  5. Quantum mechanics in chemistry

    CERN Document Server

    Schatz, George C

    2002-01-01

    Intended for graduate and advanced undergraduate students, this text explores quantum mechanical techniques from the viewpoint of chemistry and materials science. Dynamics, symmetry, and formalism are emphasized. An initial review of basic concepts from introductory quantum mechanics is followed by chapters examining symmetry, rotations, and angular momentum addition. Chapter 4 introduces the basic formalism of time-dependent quantum mechanics, emphasizing time-dependent perturbation theory and Fermi's golden rule. Chapter 5 sees this formalism applied to the interaction of radiation and matt

  6. Computational quantum chemistry website

    International Nuclear Information System (INIS)

    1997-01-01

    This report contains the contents of a web page related to research on the development of quantum chemistry methods for computational thermochemistry and the application of quantum chemistry methods to problems in material chemistry and chemical sciences. Research programs highlighted include: Gaussian-2 theory; Density functional theory; Molecular sieve materials; Diamond thin-film growth from buckyball precursors; Electronic structure calculations on lithium polymer electrolytes; Long-distance electronic coupling in donor/acceptor molecules; and Computational studies of NOx reactions in radioactive waste storage

  7. Quantum chemistry an introduction

    CERN Document Server

    Kauzmann, Walter

    2013-01-01

    Quantum Chemistry: An Introduction provides information pertinent to the fundamental aspects of quantum mechanics. This book presents the theory of partial differentiation equations by using the classical theory of vibrations as a means of developing physical insight into this essential branch of mathematics.Organized into five parts encompassing 16 chapters, this book begins with an overview of how quantum mechanical deductions are made. This text then describes the achievements and limitations of the application of quantum mechanics to chemical problems. Other chapters provide a brief survey

  8. Introductory quantum chemistry

    International Nuclear Information System (INIS)

    Chandra, A.K.

    1974-01-01

    This book on quantum chemistry is primarily intended for university students at the senior undergraduate level. It serves as an aid to the basic understanding of the important concepts of quantum mechanics introduced in the field of chemistry. Various chapters of the book are devoted to the following : (i) Waves and quanta, (ii) Operator concept in quantum chemistry, (iii) Wave mechanics of some simple systems, (iv) Perturbation theory, (v) Many-electron atoms and angular momenta (vi) Molecular orbital theory and its application to the electronic structure of diatomic molecules, (vii) Chemical bonding in polyatomic molecules and (viii) Chemical applications of Hellmann-Feynman theorem. At the end of each chapter, a set of problems is given and the answers to these problems are given at the end of the book. (A.K.)

  9. Fundamentals of quantum chemistry

    CERN Document Server

    House, J E

    2004-01-01

    An introduction to the principles of quantum mechanics needed in physical chemistry. Mathematical tools are presented and developed as needed and only basic calculus, chemistry, and physics is assumed. Applications include atomic and molecular structure, spectroscopy, alpha decay, tunneling, and superconductivity. New edition includes sections on perturbation theory, orbital symmetry of diatomic molecules, the Huckel MO method and Woodward/Hoffman rules as well as a new chapter on SCF and Hartree-Fock methods. * This revised text clearly presents basic q

  10. Handbook of relativistic quantum chemistry

    International Nuclear Information System (INIS)

    Liu, Wenjian

    2017-01-01

    This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the ''Handbook of Computational Chemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.

  11. Handbook of relativistic quantum chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Wenjian (ed.) [Peking Univ., Beijing (China). Center for Computational Science and Engineering

    2017-03-01

    This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the ''Handbook of Computational Chemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.

  12. Quantum chemistry on a superconducting quantum processor

    Energy Technology Data Exchange (ETDEWEB)

    Kaicher, Michael P.; Wilhelm, Frank K. [Theoretical Physics, Saarland University, 66123 Saarbruecken (Germany); Love, Peter J. [Department of Physics and Astronomy, Tufts University, Medford, MA 02155 (United States)

    2016-07-01

    Quantum chemistry is the most promising civilian application for quantum processors to date. We study its adaptation to superconducting (sc) quantum systems, computing the ground state energy of LiH through a variational hybrid quantum classical algorithm. We demonstrate how interactions native to sc qubits further reduce the amount of quantum resources needed, pushing sc architectures as a near-term candidate for simulations of more complex atoms/molecules.

  13. Elementary quantum chemistry

    CERN Document Server

    Pilar, Frank L

    2003-01-01

    Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.

  14. Relativistic quantum chemistry on quantum computers

    DEFF Research Database (Denmark)

    Veis, L.; Visnak, J.; Fleig, T.

    2012-01-01

    The past few years have witnessed a remarkable interest in the application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, proof-of-principle experimental realizations have been reported. However, so far only...... the nonrelativistic regime (i.e., the Schrodinger equation) has been explored, while it is well known that relativistic effects can be very important in chemistry. We present a quantum algorithm for relativistic computations of molecular energies. We show how to efficiently solve the eigenproblem of the Dirac......-Coulomb Hamiltonian on a quantum computer and demonstrate the functionality of the proposed procedure by numerical simulations of computations of the spin-orbit splitting in the SbH molecule. Finally, we propose quantum circuits with three qubits and nine or ten controlled-NOT (CNOT) gates, which implement a proof...

  15. Remedial mathematics for quantum chemistry

    NARCIS (Netherlands)

    Koopman, L.; Brouwer, N.; Heck, A.; Buma, W.J.

    2008-01-01

    Proper mathematical skills are important for every science course and mathematics-intensive chemistry courses rely on a sound mathematical pre-knowledge. In the first-year quantum chemistry course at this university, it was noticed that many students lack basic mathematical knowledge. To tackle the

  16. Introducing Relativity into Quantum Chemistry

    Science.gov (United States)

    Li, Wai-Kee; Blinder, S. M.

    2011-01-01

    It is not often realized by chemists that the special theory of relativity is behind several aspects of quantum chemistry. The Schrdinger equation itself is based on relations between space-time and energy-momentum four vectors. Electron spin is, of course, the most obvious manifestation of relativity. The chemistry of some heavy elements is…

  17. Handbook of computational quantum chemistry

    CERN Document Server

    Cook, David B

    2005-01-01

    Quantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations.Wri

  18. Quantum chemistry and scientific calculus

    International Nuclear Information System (INIS)

    Gervais, H.P.

    1988-01-01

    The 1988 progress report of the Polytechnic School research team, concerning the quantum chemistry and the scientific calculus. The research program involves the following topics: the transition metals - carbon monoxide systems, which are a suitable model for the chemisorption phenomena; the introduction of the vibronic perturbations in the magnetic screen constants; the gauge invariance method (used in the calculation of the magnetic perturbations), extended to the case of the static or dynamic electrical polarizabilities. The published papers, the congress communications and the thesis are listed [fr

  19. Computing protein infrared spectroscopy with quantum chemistry.

    Science.gov (United States)

    Besley, Nicholas A

    2007-12-15

    Quantum chemistry is a field of science that has undergone unprecedented advances in the last 50 years. From the pioneering work of Boys in the 1950s, quantum chemistry has evolved from being regarded as a specialized and esoteric discipline to a widely used tool that underpins much of the current research in chemistry today. This achievement was recognized with the award of the 1998 Nobel Prize in Chemistry to John Pople and Walter Kohn. As the new millennium unfolds, quantum chemistry stands at the forefront of an exciting new era. Quantitative calculations on systems of the magnitude of proteins are becoming a realistic possibility, an achievement that would have been unimaginable to the early pioneers of quantum chemistry. In this article we will describe ongoing work towards this goal, focusing on the calculation of protein infrared amide bands directly with quantum chemical methods.

  20. Exploiting Locality in Quantum Computation for Quantum Chemistry.

    Science.gov (United States)

    McClean, Jarrod R; Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

    2014-12-18

    Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

  1. Second quantized approach to quantum chemistry

    International Nuclear Information System (INIS)

    Surjan, P.R.

    1989-01-01

    The subject of this book is the application of the second quantized approach to quantum chemistry. Second quantization is an alternative tool for dealing with many-electron theory. The vast majority of quantum chemical problems are more easily treated using second quantization as a language. This book offers a simple and pedagogical presentation of the theory and some applications. The reader is not supposed to be trained in higher mathematics, though familiarity with elementary quantum mechanics and quantum chemistry is assumed. Besides the basic formalism and standard illustrative applications, some recent topics of quantum chemistry are reviewed in some detail. This book bridges the gap between sophisticated quantum theory and practical quantum chemistry. (orig.)

  2. Quantum chemistry literature data base

    International Nuclear Information System (INIS)

    Ohno, Kimio; Morokuma, Keiji

    1982-01-01

    Ab initio computations of atomic and molecular electronic structure now appear in so many journals that it is very difficult for interested scientistics to locate proper and comprehensive references. This book is designed to help them and contains more than 2500 references to the literature published in the years 1978-1980. These have been gathered from nineteen well-known international core journals by quantum chemists themselves and the result is a thorough bibliography. Each entry is a full reference consisting of the following items: (1) authors, (2) journal name, volume, page and year, (3) compounds, (4) methods of calculation, (5) basis sets, (6) calculated properties, and (7) comments. For easy access to the references, the reader can consult the compound and author indexes. A short article on the reliability of ab initio calculations is included as an appendix; this gives a rough idea about the accuracy of the calculated results reported. As the book has been complied using the resources of a computer data base of quantum chemistry literature, it is particularly up to date and the authors will be able to provide supplements regularly. This bibliography will be an asset to large departments of chemistry and all university libraries. (orig.)

  3. From wave mechanics to quantum chemistry

    International Nuclear Information System (INIS)

    Daudel, R.

    1996-01-01

    The origin of wave mechanics, which is now called quantum mechanics, is evoked. The main stages of the birth of quantum chemistry are related as resulting from the application of quantum mechanics to the study of molecular properties and chemical reactions. (author). 14 refs

  4. Quantum Nanobiology and Biophysical Chemistry

    DEFF Research Database (Denmark)

    2013-01-01

    An introduction was provided in the first issue by way of an Editorial to this special two issue volume of Current Physical Chemistry – “Quantum Nanobiology and Biophysical Chemistry” [1]. The Guest Editors would like to thank all the authors and referees who have contributed to this second issue....... Wu et al. use density functional theory to explore the use of Ni/Fe bimetallic nanotechnology in the bioremediation of decabromo-diphenyl esters. Araújo-Chaves et al. explore the binding and reactivity of Mn(III) porphyrins in the membrane mimetic setting of model liposomal systems. Claussen et al....... demonstrate extremely low detection performance of acyl-homoserine lactone in a biologically relevant system using surface enhanced Raman spectroscopy. Sugihara and Bondar evaluate the influence of methyl-groups and the protein environment on retinal geometries in rhodopsin and bacteriorhodopsin, two...

  5. A Quantum Chemistry Concept Inventory for Physical Chemistry Classes

    Science.gov (United States)

    Dick-Perez, Marilu; Luxford, Cynthia J.; Windus, Theresa L.; Holme, Thomas

    2016-01-01

    A 14-item, multiple-choice diagnostic assessment tool, the quantum chemistry concept inventory or QCCI, is presented. Items were developed based on published student misconceptions and content coverage and then piloted and used in advanced physical chemistry undergraduate courses. In addition to the instrument itself, data from both a pretest,…

  6. Quantum chemistry simulation on quantum computers: theories and experiments.

    Science.gov (United States)

    Lu, Dawei; Xu, Boruo; Xu, Nanyang; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

    2012-07-14

    It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

  7. Density functional theory in quantum chemistry

    CERN Document Server

    Tsuneda, Takao

    2014-01-01

    This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.

  8. Simulating chemistry using quantum computers.

    Science.gov (United States)

    Kassal, Ivan; Whitfield, James D; Perdomo-Ortiz, Alejandro; Yung, Man-Hong; Aspuru-Guzik, Alán

    2011-01-01

    The difficulty of simulating quantum systems, well known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantum computation, now a well-established field, have been applied to chemical problems. We describe algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks. Although theory is still ahead of experiment, we outline recent advances that have led to the first chemical calculations on small quantum information processors.

  9. Towards quantum chemistry on a quantum computer.

    Science.gov (United States)

    Lanyon, B P; Whitfield, J D; Gillett, G G; Goggin, M E; Almeida, M P; Kassal, I; Biamonte, J D; Mohseni, M; Powell, B J; Barbieri, M; Aspuru-Guzik, A; White, A G

    2010-02-01

    Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the application of the latest photonic quantum computer technology to calculate properties of the smallest molecular system: the hydrogen molecule in a minimal basis. We calculate the complete energy spectrum to 20 bits of precision and discuss how the technique can be expanded to solve large-scale chemical problems that lie beyond the reach of modern supercomputers. These results represent an early practical step toward a powerful tool with a broad range of quantum-chemical applications.

  10. Relativistic quantum chemistry on quantum computers

    Czech Academy of Sciences Publication Activity Database

    Veis, Libor; Višňák, Jakub; Fleig, T.; Knecht, S.; Saue, T.; Visscher, L.; Pittner, Jiří

    2012-01-01

    Roč. 85, č. 3 (2012), 030304 ISSN 1050-2947 R&D Projects: GA ČR GA203/08/0626 Institutional support: RVO:61388955 Keywords : simulation * algorithm * computation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.042, year: 2012

  11. Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

    Science.gov (United States)

    Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias

    2017-10-01

    Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

  12. Quantum chemistry in environmental pesticide risk assessment.

    Science.gov (United States)

    Villaverde, Juan J; López-Goti, Carmen; Alcamí, Manuel; Lamsabhi, Al Mokhtar; Alonso-Prados, José L; Sandín-España, Pilar

    2017-11-01

    The scientific community and regulatory bodies worldwide, currently promote the development of non-experimental tests that produce reliable data for pesticide risk assessment. The use of standard quantum chemistry methods could allow the development of tools to perform a first screening of compounds to be considered for the experimental studies, improving the risk assessment. This fact results in a better distribution of resources and in better planning, allowing a more exhaustive study of the pesticides and their metabolic products. The current paper explores the potential of quantum chemistry in modelling toxicity and environmental behaviour of pesticides and their by-products by using electronic descriptors obtained computationally. Quantum chemistry has potential to estimate the physico-chemical properties of pesticides, including certain chemical reaction mechanisms and their degradation pathways, allowing modelling of the environmental behaviour of both pesticides and their by-products. In this sense, theoretical methods can contribute to performing a more focused risk assessment of pesticides used in the market, and may lead to higher quality and safer agricultural products. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  13. Faster quantum chemistry simulation on fault-tolerant quantum computers

    International Nuclear Information System (INIS)

    Cody Jones, N; McMahon, Peter L; Yamamoto, Yoshihisa; Whitfield, James D; Yung, Man-Hong; Aspuru-Guzik, Alán; Van Meter, Rodney

    2012-01-01

    Quantum computers can in principle simulate quantum physics exponentially faster than their classical counterparts, but some technical hurdles remain. We propose methods which substantially improve the performance of a particular form of simulation, ab initio quantum chemistry, on fault-tolerant quantum computers; these methods generalize readily to other quantum simulation problems. Quantum teleportation plays a key role in these improvements and is used extensively as a computing resource. To improve execution time, we examine techniques for constructing arbitrary gates which perform substantially faster than circuits based on the conventional Solovay–Kitaev algorithm (Dawson and Nielsen 2006 Quantum Inform. Comput. 6 81). For a given approximation error ϵ, arbitrary single-qubit gates can be produced fault-tolerantly and using a restricted set of gates in time which is O(log ϵ) or O(log log ϵ); with sufficient parallel preparation of ancillas, constant average depth is possible using a method we call programmable ancilla rotations. Moreover, we construct and analyze efficient implementations of first- and second-quantized simulation algorithms using the fault-tolerant arbitrary gates and other techniques, such as implementing various subroutines in constant time. A specific example we analyze is the ground-state energy calculation for lithium hydride. (paper)

  14. Per-Olov Löwdin - father of quantum chemistry

    Science.gov (United States)

    Brändas, Erkki J.

    2017-09-01

    During 2016, we celebrate the 100th anniversary of the birth of Per-Olov Löwdin. He was appointed to the first Lehrstuhl in quantum chemistry at Uppsala University in 1960. Löwdin introduced quantum chemistry as a field in its own right by formulating its goals, establishing fundamental concepts, like the correlation energy, the method of configuration interaction, reduced density matrices, natural spin orbitals, charge and bond order matrices, symmetric orthogonalisation, and generalised self-consistent fields. His exposition of partitioning technique and perturbation theory, wave and reaction operators and associated non-linear summation techniques, introduced mathematical rigour and deductive order in the interpretative organisation of the new field. He brought the first computer to Uppsala University and pioneered the initiation of 'electronic brains' and anticipated their significance for quantum chemistry. Perhaps his single most influential contribution to the field was his education of two generations of future faculty in quantum chemistry through Summer Schools in the Scandinavian Mountains, Winter Institutes at Sanibel Island in the Gulf of Mexico. Per-Olov Löwdin founded the book series Advances in Quantum Chemistry and the International Journal of Quantum Chemistry. The evolution of quantum chemistry is appraised, starting from a collection of cross-disciplinary applications of quantum mechanics to the technologically advanced and predominant field of today, virtually used in all branches of chemistry. The scientific work of Per-Olov Löwdin has been crucial for the development of this new important province of science.

  15. Alternative algebraic approaches in quantum chemistry

    International Nuclear Information System (INIS)

    Mezey, Paul G.

    2015-01-01

    Various algebraic approaches of quantum chemistry all follow a common principle: the fundamental properties and interrelations providing the most essential features of a quantum chemical representation of a molecule or a chemical process, such as a reaction, can always be described by algebraic methods. Whereas such algebraic methods often provide precise, even numerical answers, nevertheless their main role is to give a framework that can be elaborated and converted into computational methods by involving alternative mathematical techniques, subject to the constraints and directions provided by algebra. In general, algebra describes sets of interrelations, often phrased in terms of algebraic operations, without much concern with the actual entities exhibiting these interrelations. However, in many instances, the very realizations of two, seemingly unrelated algebraic structures by actual quantum chemical entities or properties play additional roles, and unexpected connections between different algebraic structures are often giving new insight. Here we shall be concerned with two alternative algebraic structures: the fundamental group of reaction mechanisms, based on the energy-dependent topology of potential energy surfaces, and the interrelations among point symmetry groups for various distorted nuclear arrangements of molecules. These two, distinct algebraic structures provide interesting interrelations, which can be exploited in actual studies of molecular conformational and reaction processes. Two relevant theorems will be discussed

  16. Alternative algebraic approaches in quantum chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Mezey, Paul G., E-mail: paul.mezey@gmail.com [Canada Research Chair in Scientific Modeling and Simulation, Department of Chemistry and Department of Physics and Physical Oceanography, Memorial University of Newfoundland, 283 Prince Philip Drive, St. John' s, NL A1B 3X7 (Canada)

    2015-01-22

    Various algebraic approaches of quantum chemistry all follow a common principle: the fundamental properties and interrelations providing the most essential features of a quantum chemical representation of a molecule or a chemical process, such as a reaction, can always be described by algebraic methods. Whereas such algebraic methods often provide precise, even numerical answers, nevertheless their main role is to give a framework that can be elaborated and converted into computational methods by involving alternative mathematical techniques, subject to the constraints and directions provided by algebra. In general, algebra describes sets of interrelations, often phrased in terms of algebraic operations, without much concern with the actual entities exhibiting these interrelations. However, in many instances, the very realizations of two, seemingly unrelated algebraic structures by actual quantum chemical entities or properties play additional roles, and unexpected connections between different algebraic structures are often giving new insight. Here we shall be concerned with two alternative algebraic structures: the fundamental group of reaction mechanisms, based on the energy-dependent topology of potential energy surfaces, and the interrelations among point symmetry groups for various distorted nuclear arrangements of molecules. These two, distinct algebraic structures provide interesting interrelations, which can be exploited in actual studies of molecular conformational and reaction processes. Two relevant theorems will be discussed.

  17. Disciplines, models, and computers: the path to computational quantum chemistry.

    Science.gov (United States)

    Lenhard, Johannes

    2014-12-01

    Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computational quantum chemistry. The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computa- tional quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computational quantum chemistry around 1990.

  18. Ab initio quantum chemistry for combustion

    International Nuclear Information System (INIS)

    Page, M.; Lengsfield, B.H.

    1991-01-01

    Advances in theoretical and computational methods, coupled with the rapid development of powerful and inexpensive computers, fuel the current rapid development in computational quantum chemistry (QC). Nowhere is this more evident than in the areas of QC most relevant to combustion: the description of bond breaking and rate phenomena. although the development of faster computers with larger memories has had a major impact on the scope of problems that can be addressed with QC, the development of new theoretical techniques and capabilities is responsible for adding new dimensions in QC and has paved the way for the unification of QC electronic structure calculations with statistical and dynamical models of chemical reactions. These advances will be stressed in this chapter. This paper describes past accomplishments selectively to set the stage for discussion of ideas or techniques that we believe will have significant impact on combustion research. Thus, the focus of the chapter is as much on the future as it is on the past

  19. Quantum chemistry-assisted synthesis route development

    International Nuclear Information System (INIS)

    Hori, Kenji; Sumimoto, Michinori; Murafuji, Toshihiro

    2015-01-01

    We have been investigating “quantum chemistry-assisted synthesis route development” using in silico screenings and applied the method to several targets. Another example was conducted to develop synthesis routes for a urea derivative, namely 1-(4-(trifluoromethyl)-2-oxo-2H-chromen-7-yl)urea. While five synthesis routes were examined, only three routes passed the second in silico screening. Among them, the reaction of 7-amino-4-(trifluoromethyl)-2H-chromen-2-one and O-methyl carbamate with BF 3 as an additive was ranked as the first choice for synthetic work. We were able to experimentally obtain the target compound even though its yield was as low as 21 %. The theoretical result was thus consistent with that observed. The summary of transition state data base (TSDB) is also provided. TSDB is the key to reducing time of in silico screenings

  20. From transistor to trapped-ion computers for quantum chemistry.

    Science.gov (United States)

    Yung, M-H; Casanova, J; Mezzacapo, A; McClean, J; Lamata, L; Aspuru-Guzik, A; Solano, E

    2014-01-07

    Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.

  1. Virtually going green: The role of quantum computational chemistry in reducing pollution and toxicity in chemistry

    Science.gov (United States)

    Stevens, Jonathan

    2017-07-01

    Continuing advances in computational chemistry has permitted quantum mechanical calculation to assist in research in green chemistry and to contribute to the greening of chemical practice. Presented here are recent examples illustrating the contribution of computational quantum chemistry to green chemistry, including the possibility of using computation as a green alternative to experiments, but also illustrating contributions to greener catalysis and the search for greener solvents. Examples of applications of computation to ambitious projects for green synthetic chemistry using carbon dioxide are also presented.

  2. Solutions to selected exercise problems in quantum chemistry and spectroscopy

    DEFF Research Database (Denmark)

    Spanget-Larsen, Jens

    2016-01-01

    Suggested solutions to a number of problems from the collection "Exercise Problems in Quantum Chemistry and Spectroscopy", previously published on ResearchGate (DOI: 10.13140/RG.2.1.4024.8162).......Suggested solutions to a number of problems from the collection "Exercise Problems in Quantum Chemistry and Spectroscopy", previously published on ResearchGate (DOI: 10.13140/RG.2.1.4024.8162)....

  3. Quantum mechanics a comprehensive text for chemistry

    CERN Document Server

    Arora, Kishor

    2010-01-01

    This book contains 14 chapters. The text includes the inadequacy of classical mechanics and covers basic and fundamental concepts of quantum mechanics including concepts of transitional, vibration rotation and electronic energies, introduction to concepts of angular momenta, approximatemethods and their application concepts related to electron spin, symmetery concepts and quantum mechanics and ultimately the book features the theories of chemical bonding and use of softwares in quantum mechanics. the text of the book is presented in a lucid manner with ample examples and illustrations wherever

  4. Quantum information and computation for chemistry

    CERN Document Server

    Kais, Sabre; Rice, Stuart A

    2014-01-01

    Examines the intersection of quantum information and chemical physics The Advances in Chemical Physics series is dedicated to reviewing new and emerging topics as well as the latest developments in traditional areas of study in the field of chemical physics. Each volume features detailed comprehensive analyses coupled with individual points of view that integrate the many disciplines of science that are needed for a full understanding of chemical physics. This volume of the series explores the latest research findings, applications, and new research paths from the quantum information science

  5. Quantum Chemistry; A concise introduction for students of physics, chemistry, biochemistry and materials science

    Science.gov (United States)

    Thakkar, Ajit J.

    2017-09-01

    This book provides non-specialists with a basic understanding of the underlying concepts of quantum chemistry. It is both a text for second- or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely use spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference.

  6. Optimizing qubit resources for quantum chemistry simulations in second quantization on a quantum computer

    International Nuclear Information System (INIS)

    Moll, Nikolaj; Fuhrer, Andreas; Staar, Peter; Tavernelli, Ivano

    2016-01-01

    Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the Fermionic problem in a system of qubits. By exploiting the block diagonality of a Fermionic Hamiltonian, we show that the number of required qubits can be reduced while the number of terms in the Hamiltonian will increase. All operations for this reduction can be performed in operator space. The scheme is conceived as a pre-computational step that would be performed prior to the actual quantum simulation. We apply this scheme to reduce the number of qubits necessary to simulate both the Hamiltonian of the two-site Fermi–Hubbard model and the hydrogen molecule. Both quantum systems can then be simulated with a two-qubit quantum computer. Despite the increase in the number of Hamiltonian terms, the scheme still remains a useful tool to reduce the dimensionality of specific quantum systems for quantum simulators with a limited number of resources. (paper)

  7. Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

    Science.gov (United States)

    Rappoport, Dmitrij; Galvin, Cooper J; Zubarev, Dmitry Yu; Aspuru-Guzik, Alán

    2014-03-11

    While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

  8. Numerical characteristics of quantum computer simulation

    Science.gov (United States)

    Chernyavskiy, A.; Khamitov, K.; Teplov, A.; Voevodin, V.; Voevodin, Vl.

    2016-12-01

    The simulation of quantum circuits is significantly important for the implementation of quantum information technologies. The main difficulty of such modeling is the exponential growth of dimensionality, thus the usage of modern high-performance parallel computations is relevant. As it is well known, arbitrary quantum computation in circuit model can be done by only single- and two-qubit gates, and we analyze the computational structure and properties of the simulation of such gates. We investigate the fact that the unique properties of quantum nature lead to the computational properties of the considered algorithms: the quantum parallelism make the simulation of quantum gates highly parallel, and on the other hand, quantum entanglement leads to the problem of computational locality during simulation. We use the methodology of the AlgoWiki project (algowiki-project.org) to analyze the algorithm. This methodology consists of theoretical (sequential and parallel complexity, macro structure, and visual informational graph) and experimental (locality and memory access, scalability and more specific dynamic characteristics) parts. Experimental part was made by using the petascale Lomonosov supercomputer (Moscow State University, Russia). We show that the simulation of quantum gates is a good base for the research and testing of the development methods for data intense parallel software, and considered methodology of the analysis can be successfully used for the improvement of the algorithms in quantum information science.

  9. Quantum Chemistry of Solids LCAO Treatment of Crystals and Nanostructures

    CERN Document Server

    Evarestov, Robert A

    2012-01-01

    Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods  applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods  for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization.  In the second edition two new chapters are added in the application part II of t...

  10. Quantum Chemistry via Walks in Determinant Space

    Energy Technology Data Exchange (ETDEWEB)

    Umrigar, Cyrus J. [Cornell Univ., Ithaca, NY (United States)

    2016-01-05

    There are many chemical questions of practical interest to the DOE that could be answered if there were an electronic structure method that provided consistently accurate results for all systems at an affordable computational cost. The coupled cluster method with single, double and perturbative triple excitations (CCSD(T)) is the most frequently used high-order method, but it has known deficiencies, e.g., in the description of stretched bonds. The full configuration interaction (FCI) method is the most robust method for treating electronic correlations, but it is little used because its computational cost scales exponentially in the size of the system. The largest calculation that has been done to date employed 10 billion determinants. In this regard, there was a major advance in 2010. The Alavi group at Cambridge University developed a stochastic approach to FCI --- combining it with ideas from quantum Monte Carlo (QMC) --- called FCIQMC, that allows one to go to a far larger number of determinants in certain circumstances. The computational cost is exponential in the system and basis size but with a much reduced exponent compared to conventional FCI. In this project Umrigar's group made several major improvements to the FCIQMC method that increased its efficiency by many orders of magnitude. In addition this project resulted in a cross-fertilization of ideas between the FCIQMC method, the older phaseless auxilliary-field quantum Monte Carlo (AFQMC) method developed by Zhang and Krakauer (two of the PI's of this project), and symmetry-restored wavefunctions developed by Scuseria (also a PI of this project).

  11. NWChem: Quantum Chemistry Simulations at Scale

    Energy Technology Data Exchange (ETDEWEB)

    Apra, Edoardo; Kowalski, Karol; Hammond, Jeff R.; Klemm, Michael

    2015-01-17

    Methods based on quantum mechanics equations have been developed since the 1930's with the purpose of accurately studying the electronic structure of molecules. However, it is only during the last two decades that intense development of new computational algorithms has opened the possibility of performing accurate simulations of challenging molecular processes with high-order many-body methods. A wealth of evidence indicates that the proper inclusion of instantaneous interactions between electrons (or the so-called electron correlation effects) is indispensable for the accurate characterization of chemical reactivity, molecular properties, and interactions of light with matter. The availability of reliable methods for benchmarking of medium-size molecular systems provides also a unique chance to propagate high-level accuracy across spatial scales through the multiscale methodologies. Some of these methods have potential to utilize computational resources in an effi*cient way since they are characterized by high numerical complexity and appropriate level of data granularity, which can be effi*ciently distributed over multi-processor architectures. The broad spectrum of coupled cluster (CC) methods falls into this class of methodologies. Several recent CC implementations clearly demonstrated the scalability of CC formalisms on architectures composed of hundreds thousand computational cores. In this context NWChem provides a collection of Tensor Contraction Engine (TCE) generated parallel implementations of various coupled cluster methods capable of taking advantage of many thousand of cores on leadership class parallel architectures.

  12. Spiers Memorial Lecture. Quantum chemistry: the first seventy years.

    Science.gov (United States)

    McWeeny, Roy

    2007-01-01

    Present-day theoretical chemistry is rooted in Quantum Mechanics. The aim of the opening lecture is to trace the evolution of Quantum Chemistry from the Heitler-London paper of 1927 up to the end of the last century, emphasizing concepts rather than calculations. The importance of symmetry concepts became evident in the early years: one thinks of the necessary anti-symmetry of the wave function under electron permutations, the Pauli principle, the aufbau scheme, and the classification of spectroscopic states. But for chemists perhaps the key concept is embodied in the Hellmann-Feynman theorem, which provides a pictorial interpretation of chemical bonding in terms of classical electrostatic forces exerted on the nuclei by the electron distribution. Much of the lecture is concerned with various electron distribution functions--the electron density, the current density, the spin density, and other 'property densities'--and with their use in interpreting both molecular structure and molecular properties. Other topics touched upon include Response theory and propagators; Chemical groups in molecules and the group function approach; Atoms in molecules and Bader's theory; Electron correlation and the 'pair function'. Finally, some long-standing controversies, in particular the EPR paradox, are re-examined in the context of molecular dissociation. By admitting the concept of symmetry breaking, along with the use of the von Neumann-Dirac statistical ensemble, orthodox quantum mechanics can lead to a convincing picture of the dissociation mechanism.

  13. 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

  14. Development of massively parallel quantum chemistry program SMASH

    Energy Technology Data Exchange (ETDEWEB)

    Ishimura, Kazuya [Department of Theoretical and Computational Molecular Science, Institute for Molecular Science 38 Nishigo-Naka, Myodaiji, Okazaki, Aichi 444-8585 (Japan)

    2015-12-31

    A massively parallel program for quantum chemistry calculations SMASH was released under the Apache License 2.0 in September 2014. The SMASH program is written in the Fortran90/95 language with MPI and OpenMP standards for parallelization. Frequently used routines, such as one- and two-electron integral calculations, are modularized to make program developments simple. The speed-up of the B3LYP energy calculation for (C{sub 150}H{sub 30}){sub 2} with the cc-pVDZ basis set (4500 basis functions) was 50,499 on 98,304 cores of the K computer.

  15. Development of massively parallel quantum chemistry program SMASH

    International Nuclear Information System (INIS)

    Ishimura, Kazuya

    2015-01-01

    A massively parallel program for quantum chemistry calculations SMASH was released under the Apache License 2.0 in September 2014. The SMASH program is written in the Fortran90/95 language with MPI and OpenMP standards for parallelization. Frequently used routines, such as one- and two-electron integral calculations, are modularized to make program developments simple. The speed-up of the B3LYP energy calculation for (C 150 H 30 ) 2 with the cc-pVDZ basis set (4500 basis functions) was 50,499 on 98,304 cores of the K computer

  16. Cold molecules: Progress in quantum engineering of chemistry and quantum matter

    Science.gov (United States)

    Bohn, John L.; Rey, Ana Maria; Ye, Jun

    2017-09-01

    Cooling atoms to ultralow temperatures has produced a wealth of opportunities in fundamental physics, precision metrology, and quantum science. The more recent application of sophisticated cooling techniques to molecules, which has been more challenging to implement owing to the complexity of molecular structures, has now opened the door to the longstanding goal of precisely controlling molecular internal and external degrees of freedom and the resulting interaction processes. This line of research can leverage fundamental insights into how molecules interact and evolve to enable the control of reaction chemistry and the design and realization of a range of advanced quantum materials.

  17. Expression of results in quantum chemistry physical chemistry division commission on physicochemical symbols, terminology and units

    CERN Document Server

    Whiffen, D H

    2013-01-01

    Expression of Results in Quantum Chemistry recommends the appropriate insertion of physical constants in the output information of a theoretical paper in order to make the numerical end results of theoretical work easily transformed to SI units by the reader. The acceptance of this recommendation would circumvent the need for a set of atomic units each with its own symbol and name. It is the traditional use of the phrase """"atomic units"""" in this area which has obscured the real problem. The four SI dimensions of length, mass, time, and current require four physical constants to be permitte

  18. Characteristics of meaningful chemistry education - The case of water quality

    NARCIS (Netherlands)

    Westbroek, Hanna Barbara

    2005-01-01

    This thesis addresses the question of how to involve students in meaningful chemistry education by a proper implementation of three characteristics of meaningful: a context, a need-to-know approach and attention for student input. The characteristics were adopted as solution strategies for

  19. The unitary-group formulation of quantum chemistry

    International Nuclear Information System (INIS)

    Campbell, L.L.

    1990-01-01

    The major part of this dissertation establishes group theoretical techniques that are applicable to the quantum-mechanical many-body atomic and molecular problems. Several matrix element evaluation methods for many-body states are developed. The generator commutation method using generator states is presented for the first time as a complete algorithm, and a computer implementation of the method is developed. A major result of this work is the development of a new method of calculation called the freeon tensor product (FTP) method. This method is much simpler and for many purposes superior to the GUGA procedure (graphical unitary group approach), widely used in configuration interaction calculations. This dissertation is also concerned with the prediction of atomic spectra. In principle spectra can be computed by the methods of ab initio quantum chemistry. In practice these computations are difficult, expensive, time consuming, and not uniformly successful. In this dissertation, the author employs a semi-empirical group theoretical analysis of discrete spectra is the exact analog of the Fourier analysis of continuous functions. In particular, he focuses on the spectra of atoms with incomplete p, d, and f shells. The formulas and techniques are derived in a fashion that apply equally well for more complex systems, as well as the isofreeon model of spherical nuclei

  20. Solved and unsolved problems in relativistic quantum chemistry

    International Nuclear Information System (INIS)

    Kutzelnigg, Werner

    2012-01-01

    Graphical abstract: The graphical abstract represents the Dirac-Coulomb Hamiltonian in Fock space in a diagrammatic notation. A line (vertical or slanted) with an upgoing arrow represents an eletron, with a downgoing arrow a positron. A cross in the first line means the potential created by a nucleus, a broken line represents the Coulomb interaction between electrons and positrons. Highlights: ► Relativistic many-electron theory needs a Fock space and a field-dependent vacuum. ► A good starting point is QED in Coulomb gauge without transversal photons. ► The Dirac underworld picture is obsolete. ► A kinetically balanced even-tempered Gaussian basis is complete. ► ‘Quantum chemistry in Fock space is preferable over QED. - Abstract: A hierarchy of approximations in relativistic many-electron theory is discussed that starts with the Dirac equation and its expansion in a kinetically balanced basis, via a formulation of non-interacting electrons in Fock space (which is the only consistent way to deal with negative-energy states). The most straightforward approximate Hamiltonian for interacting electrons is derived from quantum electrodynamics (QED) in Coulomb gauge with the neglect of transversal photons. This allows an exact (non-perturbative) decoupling of the electromagnetic field from the fermionic field. The electric interaction of the fermions is non-retarded and non-quantized. The quantization of the fermionic field leads to a polarizable vacuum. The simplest (but somewhat problematic) approximation is a no-pair projected theory with external-field projectors. The Dirac-Coulomb operator in configuration space (first quantization) is not acceptable, even if the Brown–Ravenhall disease is much less virulent than often claimed. Effects of transversal photons, such as the Breit interaction and renormalized self-interaction can be taken care of perturbatively at the end, but there are still many open questions.

  1. Performance characteristics of a quantum Diesel refrigeration cycle

    International Nuclear Information System (INIS)

    He Jizhou; Wang Hao; Liu Sanqiu

    2009-01-01

    The Diesel refrigeration cycle using an ideal quantum gas as the working substance is called quantum Diesel refrigeration cycle, which is different from Carnot, Ericsson, Brayton, Otto and Stirling refrigeration cycles. For ideal quantum gases, a corrected equation of state, which considers the quantum behavior of gas particles, is used instead of the classical one. The purpose of this paper is to investigate the effect of quantum gas as the working substance on the performance of a quantum Diesel refrigeration cycle. It is found that coefficients of performance of the cycle are not affected by the quantum degeneracy of the working substance, which is the same as that of the classical Diesel refrigeration cycle. However, the refrigeration load is different from those of the classical Diesel refrigeration cycle. Lastly, the influence of the quantum degeneracy on the performance characteristics of the quantum Diesel refrigeration cycle operated in different temperature regions is discussed

  2. Application of the CRAY-1 for quantum chemistry calculations

    International Nuclear Information System (INIS)

    Saunders, V.R.; Guest, M.F.

    1982-01-01

    The following steps in a typical quantum chemistry calculation will be considered: 1. Gaussian integrals evaluation. 2. Hartree-Fock computation of an uncorrelated wavefunction. 3. 4-index transformation of two-electron integrals. 4. Configuration interaction calculations of a correlated wavefunction. In all the above steps we have found that algorithms may be devised which formulate the problem as being dominated by a series of matrix multiplications: R=AB, where A (or B) is sparse. A routine for performing the sparse matrix multiply has been prepared with a maximum measured performance of 147 M flops. When this routine is used in our applications packages, overall performance of approximately 50, 100 and 120 M flops are observed for steps 1, 3 and 4, respectively. The result in step 2 is not so successful, as effective implementation of the matrix multiplication requires efficient performance of data gather and scatter sequences (not vectorisable on the CRAY-1), and a performance of 10 M flops is observed. The importance of gather/scatter sequences in such operations as file sorting is pointed out. The present performance is compared with that previously obtained on CDC 7600 equipment and from this data we deduce the cost-effectiveness of the CRAY-1 in our field. (orig.)

  3. Characteristics of chirped quantum dot superluminescent diodes

    Energy Technology Data Exchange (ETDEWEB)

    Bae, H.C.; Park, H.L. [Department of Physics, Yonsei University, Seoul 120-749 (Korea); You, Y.C. [Department of Information and Communication Engineering, Sungkyunkwan University, Seoul 440-746 (Korea); Han, I.K. [Nano Device Research Center, Korea Institute of Science and Technology, Seoul 130-650 (Korea); Kim, J.S. [Department of Image System Science and Engineering, Pukyong National University, Pusan Department of Image System Science and Engineering, Pukyong National University, Pusan 608-739 (Korea)

    2009-04-15

    We compared the superluminescent diodes (SLDs) of two types in order to see the effect of embedding another quantum dots (QDs) layer. The insertion of another QDs layer showed a new possibility for a wider spectrum. In addition, through comparing two kinds of SLD structures, the peak positions of the ground state and excited state were observed to be affected differently by band-filling, thermal effect, and the overlap of tails of excited state (ES) gain, according to the wafer structure, and the effect of the cap layer is superior to the carrier non-uniformity. We also revealed the temperature sensitivity of carriers in QDs through measuring characteristic temperature. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  4. Principles of conjugating quantum dots to proteins via carbodiimide chemistry

    International Nuclear Information System (INIS)

    Song Fayi; Chan, Warren C W

    2011-01-01

    The covalent coupling of nanomaterials to bio-recognition molecules is a critical intermediate step in using nanomaterials for biology and medicine. Here we investigate the carbodiimide-mediated conjugation of fluorescent quantum dots to different proteins (e.g., immunoglobulin G, bovine serum albumin, and horseradish peroxidase). To enable these studies, we developed a simple method to isolate quantum dot bioconjugates from unconjugated quantum dots. The results show that the reactant concentrations and protein type will impact the overall number of proteins conjugated onto the surfaces of the quantum dots, homogeneity of the protein–quantum dot conjugate population, quantum efficiency, binding avidity, and enzymatic kinetics. We propose general principles that should be followed for the successful coupling of proteins to quantum dots.

  5. Quantum channels and their entropic characteristics

    International Nuclear Information System (INIS)

    Holevo, A S; Giovannetti, V

    2012-01-01

    One of the major achievements of the recently emerged quantum information theory is the introduction and thorough investigation of the notion of a quantum channel which is a basic building block of any data-transmitting or data-processing system. This development resulted in an elaborated structural theory and was accompanied by the discovery of a whole spectrum of entropic quantities, notably the channel capacities, characterizing information-processing performance of the channels. This paper gives a survey of the main properties of quantum channels and of their entropic characterization, with a variety of examples for finite-dimensional quantum systems. We also touch upon the 'continuous-variables' case, which provides an arena for quantum Gaussian systems. Most of the practical realizations of quantum information processing were implemented in such systems, in particular based on principles of quantum optics. Several important entropic quantities are introduced and used to describe the basic channel capacity formulae. The remarkable role of specific quantum correlations—entanglement—as a novel communication resource is stressed.

  6. Enabling new capabilities and insights from quantum chemistry by using component architectures

    International Nuclear Information System (INIS)

    Janssen, C L; Kenny, J P; Nielsen, I M B; Krishnan, M; Gurumoorthi, V; Valeev, E F; Windus, T L

    2006-01-01

    Steady performance gains in computing power, as well as improvements in Scientific computing algorithms, are making possible the study of coupled physical phenomena of great extent and complexity. The software required for such studies is also very complex and requires contributions from experts in multiple disciplines. We have investigated the use of the Common Component Architecture (CCA) as a mechanism to tackle some of the resulting software engineering challenges in quantum chemistry, focusing on three specific application areas. In our first application, we have developed interfaces permitting solvers and quantum chemistry packages to be readily exchanged. This enables our quantum chemistry packages to be used with alternative solvers developed by specialists, remedying deficiencies we discovered in the native solvers provided in each of the quantum chemistry packages. The second application involves development of a set of components designed to improve utilization of parallel machines by allowing multiple components to execute concurrently on subsets of the available processors. This was found to give substantial improvements in parallel scalability. Our final application is a set of components permitting different quantum chemistry packages to interchange intermediate data. These components enabled the investigation of promising new methods for obtaining accurate thermochemical data for reactions involving heavy elements

  7. Problems and solutions in quantum chemistry and physics

    CERN Document Server

    Johnson, Charles S

    1988-01-01

    Unusually varied problems, with detailed solutions, cover quantum mechanics, wave mechanics, angular momentum, molecular spectroscopy, scattering theory, more. 280 problems, plus 139 supplementary exercises.

  8. Human development VIII: a theory of "deep" quantum chemistry and cell consciousness: quantum chemistry controls genes and biochemistry to give cells and higher organisms consciousness and complex behavior.

    Science.gov (United States)

    Ventegodt, Søren; Hermansen, Tyge Dahl; Flensborg-Madsen, Trine; Nielsen, Maj Lyck; Merrick, Joav

    2006-11-14

    Deep quantum chemistry is a theory of deeply structured quantum fields carrying the biological information of the cell, making it able to remember, intend, represent the inner and outer world for comparison, understand what it "sees", and make choices on its structure, form, behavior and division. We suggest that deep quantum chemistry gives the cell consciousness and all the qualities and abilities related to consciousness. We use geometric symbolism, which is a pre-mathematical and philosophical approach to problems that cannot yet be handled mathematically. Using Occam's razor we have started with the simplest model that works; we presume this to be a many-dimensional, spiral fractal. We suggest that all the electrons of the large biological molecules' orbitals make one huge "cell-orbital", which is structured according to the spiral fractal nature of quantum fields. Consciousness of single cells, multi cellular structures as e.g. organs, multi-cellular organisms and multi-individual colonies (like ants) and human societies can thus be explained by deep quantum chemistry. When biochemical activity is strictly controlled by the quantum-mechanical super-orbital of the cell, this orbital can deliver energetic quanta as biological information, distributed through many fractal levels of the cell to guide form and behavior of an individual single or a multi-cellular organism. The top level of information is the consciousness of the cell or organism, which controls all the biochemical processes. By this speculative work inspired by Penrose and Hameroff we hope to inspire other researchers to formulate more strict and mathematically correct hypothesis on the complex and coherence nature of matter, life and consciousness.

  9. Interactive Simulations to Support Quantum Mechanics Instruction for Chemistry Students

    Science.gov (United States)

    Kohnle, Antje; Benfield, Cory; Hahner, Georg; Paetkau, Mark

    2017-01-01

    The QuVis Quantum Mechanics Visualization Project provides freely available research-based interactive simulations with accompanying activities for the teaching and learning of quantum mechanics across a wide range of topics and levels. This article gives an overview of some of the simulations and describes their use in an introductory physical…

  10. Using quantum chemistry muscle to flex massive systems: How to respond to something perturbing

    Energy Technology Data Exchange (ETDEWEB)

    Bertoni, Colleen [Iowa State Univ., Ames, IA (United States)

    2016-12-17

    Computational chemistry uses the theoretical advances of quantum mechanics and the algorithmic and hardware advances of computer science to give insight into chemical problems. It is currently possible to do highly accurate quantum chemistry calculations, but the most accurate methods are very computationally expensive. Thus it is only feasible to do highly accurate calculations on small molecules, since typically more computationally efficient methods are also less accurate. The overall goal of my dissertation work has been to try to decrease the computational expense of calculations without decreasing the accuracy. In particular, my dissertation work focuses on fragmentation methods, intermolecular interactions methods, analytic gradients, and taking advantage of new hardware.

  11. Chemistry in interstellar space. [environment characteristics influencing reaction dynamics

    Science.gov (United States)

    Donn, B.

    1973-01-01

    The particular characteristics of chemistry in interstellar space are determined by the unique environmental conditions involved. Interstellar matter is present at extremely low densities. Large deviations from thermodynamic equilibrium are, therefore, to be expected. A relatively intense ultraviolet radiation is present in many regions. The temperatures are in the range from 5 to 200 K. Data concerning the inhibiting effect of small activation energies in interstellar clouds are presented in a table. A summary of measured activation energies or barrier heights for exothermic exchange reactions is also provided. Problems of molecule formation are discussed, taking into account gas phase reactions and surface catalyzed processes.

  12. Learning Quantum Chemistry via a Visual-Conceptual Approach: Students' Bidirectional Textual and Visual Understanding

    Science.gov (United States)

    Dangur, Vered; Avargil, Shirly; Peskin, Uri; Dori, Yehudit Judy

    2014-01-01

    Most undergraduate chemistry courses and a few high school honors courses, which focus on physical chemistry and quantum mechanics, are highly mathematically-oriented. At the Technion, Israel Institute of Technology, we developed a new module for high school students, titled "Chemistry--From 'the Hole' to 'the Whole': From the Nanoscale to…

  13. Students' Levels of Explanations, Models, and Misconceptions in Basic Quantum Chemistry: A Phenomenographic Study

    Science.gov (United States)

    Stefani, Christina; Tsaparlis, Georgios

    2009-01-01

    We investigated students' knowledge constructions of basic quantum chemistry concepts, namely atomic orbitals, the Schrodinger equation, molecular orbitals, hybridization, and chemical bonding. Ausubel's theory of meaningful learning provided the theoretical framework and phenomenography the method of analysis. The semi-structured interview with…

  14. Characteristic functions of quantum heat with baths at different temperatures

    Science.gov (United States)

    Aurell, Erik

    2018-06-01

    This paper is about quantum heat defined as the change in energy of a bath during a process. The presentation takes into account recent developments in classical strong-coupling thermodynamics and addresses a version of quantum heat that satisfies quantum-classical correspondence. The characteristic function and the full counting statistics of quantum heat are shown to be formally similar. The paper further shows that the method can be extended to more than one bath, e.g., two baths at different temperatures, which opens up the prospect of studying correlations and heat flow. The paper extends earlier results on the expected quantum heat in the setting of one bath [E. Aurell and R. Eichhorn, New J. Phys. 17, 065007 (2015), 10.1088/1367-2630/17/6/065007; E. Aurell, Entropy 19, 595 (2017), 10.3390/e19110595].

  15. Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach.

    Science.gov (United States)

    Ramakrishnan, Raghunathan; Dral, Pavlo O; Rupp, Matthias; von Lilienfeld, O Anatole

    2015-05-12

    Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to computationally inexpensive approximate legacy quantum methods. After training, highly accurate predictions of enthalpies, free energies, entropies, and electron correlation energies are possible, for significantly larger molecular sets than used for training. For thermochemical properties of up to 16k isomers of C7H10O2 we present numerical evidence that chemical accuracy can be reached. We also predict electron correlation energy in post Hartree-Fock methods, at the computational cost of Hartree-Fock, and we establish a qualitative relationship between molecular entropy and electron correlation. The transferability of our approach is demonstrated, using semiempirical quantum chemistry and machine learning models trained on 1 and 10% of 134k organic molecules, to reproduce enthalpies of all remaining molecules at density functional theory level of accuracy.

  16. Linewidth and tuning characteristics of terahertz quantum cascade lasers.

    Science.gov (United States)

    Barkan, A; Tittel, F K; Mittleman, D M; Dengler, R; Siegel, P H; Scalari, G; Ajili, L; Faist, J; Beere, H E; Linfield, E H; Davies, A G; Ritchie, D A

    2004-03-15

    We have measured the spectral linewidths of three continuous-wave quantum cascade lasers operating at terahertz frequencies by heterodyning the free-running quantum cascade laser with two far-infrared gas lasers. Beat notes are detected with a GaAs diode mixer and a microwave spectrum analyzer, permitting very precise frequency measurements and giving instantaneous linewidths of less than -30 kHz. Characteristics are also reported for frequency tuning as the injection current is varied.

  17. The structural chemistry of metallocorroles: combined X-ray crystallography and quantum chemistry studies afford unique insights.

    Science.gov (United States)

    Thomas, Kolle E; Alemayehu, Abraham B; Conradie, Jeanet; Beavers, Christine M; Ghosh, Abhik

    2012-08-21

    Although they share some superficial structural similarities with porphyrins, corroles, trianionic ligands with contracted cores, give rise to fundamentally different transition metal complexes in comparison with the dianionic porphyrins. Many metallocorroles are formally high-valent, although a good fraction of them are also noninnocent, with significant corrole radical character. These electronic-structural characteristics result in a variety of fascinating spectroscopic behavior, including highly characteristic, paramagnetically shifted NMR spectra and textbook cases of charge-transfer spectra. Although our early research on corroles focused on spectroscopy, we soon learned that the geometric structures of metallocorroles provide a fascinating window into their electronic-structural characteristics. Thus, we used X-ray structure determinations and quantum chemical studies, chiefly using DFT, to obtain a comprehensive understanding of metallocorrole geometric and electronic structures. This Account describes our studies of the structural chemistry of metallocorroles. At first blush, the planar or mildly domed structure of metallocorroles might appear somewhat uninteresting particularly when compared to metalloporphyrins. Metalloporphyrins, especially sterically hindered ones, are routinely ruffled or saddled, but the missing meso carbon apparently makes the corrole skeleton much more resistant to nonplanar distortions. Ruffling, where the pyrrole rings are alternately twisted about the M-N bonds, is energetically impossible for metallocorroles. Saddling is also uncommon; thus, a number of sterically hindered, fully substituted metallocorroles exhibit almost perfectly planar macrocycle cores. Against this backdrop, copper corroles stand out as an important exception. As a result of an energetically favorable Cu(d(x2-y2))-corrole(π) orbital interaction, copper corroles, even sterically unhindered ones, are inherently saddled. Sterically hindered substituents

  18. Molecular physics and chemistry applications of quantum Monte Carlo

    International Nuclear Information System (INIS)

    Reynolds, P.J.; Barnett, R.N.; Hammond, B.L.; Lester, W.A. Jr.

    1985-09-01

    We discuss recent work with the diffusion quantum Monte Carlo (QMC) method in its application to molecular systems. The formal correspondence of the imaginary time Schroedinger equation to a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. We report work on atomic and molecular total energies, as well as properties including electron affinities, binding energies, reaction barriers, and moments of the electronic charge distribution. A brief discussion is given on how standard QMC must be modified for calculating properties. Calculated energies and properties are presented for a number of molecular systems, including He, F, F - , H 2 , N, and N 2 . Recent progress in extending the basic QMC approach to the calculation of ''analytic'' (as opposed to finite-difference) derivatives of the energy is presented, together with an H 2 potential-energy curve obtained using analytic derivatives. 39 refs., 1 fig., 2 tabs

  19. Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

    Science.gov (United States)

    Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

  20. Quantum Chemistry of Solids The LCAO First Principles Treatment of Crystals

    CERN Document Server

    Evarestov, Robert A

    2007-01-01

    Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion o...

  1. Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry.

    Science.gov (United States)

    Arshad, Junaid; Hoffmann, Alexander; Gesing, Sandra; Grunzke, Richard; Krüger, Jens; Kiss, Tamas; Herres-Pawlis, Sonja; Terstyanszky, Gabor

    2016-01-01

    In Quantum Chemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, benchmarking series etc. Here, workflows can help to reduce the time of manual job definition and output extraction. These workflows are executed on computing infrastructures and may require large computing and data resources. Scientific workflows hide these infrastructures and the resources needed to run them. It requires significant efforts and specific expertise to design, implement and test these workflows. Many of these workflows are complex and monolithic entities that can be used for particular scientific experiments. Hence, their modification is not straightforward and it makes almost impossible to share them. To address these issues we propose developing atomic workflows and embedding them in meta-workflows. Atomic workflows deliver a well-defined research domain specific function. Publishing workflows in repositories enables workflow sharing inside and/or among scientific communities. We formally specify atomic and meta-workflows in order to define data structures to be used in repositories for uploading and sharing them. Additionally, we present a formal description focused at orchestration of atomic workflows into meta-workflows. We investigated the operations that represent basic functionalities in Quantum Chemistry, developed the relevant atomic workflows and combined them into meta-workflows. Having these workflows we defined the structure of the Quantum Chemistry workflow library and uploaded these workflows in the SHIWA Workflow Repository.Graphical AbstractMeta-workflows and embedded workflows in the template representation.

  2. Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.

    Science.gov (United States)

    Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland; Aspuru-Guzik, Alán

    2018-05-23

    Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantum chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantum chemistry method. We present DiffiQult , a Hartree-Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantum chemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.

  3. Quantum dynamics characteristic and the flow of information for an open quantum system under relativistic motion

    Science.gov (United States)

    Sun, Wen-Yang; Wang, Dong; Fang, Bao-Long; Ye, Liu

    2018-03-01

    In this letter, the dynamics characteristics of quantum entanglement (negativity) and distinguishability (trace distance), and the flow of information for an open quantum system under relativistic motion are investigated. Explicitly, we propose a scenario that a particle A held by Alice suffers from an amplitude damping (AD) noise in a flat space-time and another particle B by Bob entangled with A travels with a fixed acceleration under a non-inertial frame. The results show that quantum distinguishability and entanglement are very vulnerable and fragile under the collective influence of AD noise and Unruh effect. Both of them will decrease with the growing intensity of the Unruh effect and the AD thermal bath. It means that the abilities of quantum distinguishability and entanglement to suppress the collective decoherence (AD noise and Unruh effect) are very weak. Furthermore, it turns out that the reduced quantum distinguishability of Alice’s system and Bob in the physically accessible region is distributed to another quantum distinguishability for Alice’s environment and Bob in the physically inaccessible region. That is, the information regarding the scenario is that the lost quantum distinguishability, as a fixed information, flows from the systems to the collective decoherence environment.

  4. Quantum chemistry of the minimal CdSe clusters

    Science.gov (United States)

    Yang, Ping; Tretiak, Sergei; Masunov, Artëm E.; Ivanov, Sergei

    2008-08-01

    Colloidal quantum dots are semiconductor nanocrystals (NCs) which have stimulated a great deal of research and have attracted technical interest in recent years due to their chemical stability and the tunability of photophysical properties. While internal structure of large quantum dots is similar to bulk, their surface structure and passivating role of capping ligands (surfactants) are not fully understood to date. We apply ab initio wavefunction methods, density functional theory, and semiempirical approaches to study the passivation effects of substituted phosphine and amine ligands on the minimal cluster Cd2Se2, which is also used to benchmark different computational methods versus high level ab initio techniques. Full geometry optimization of Cd2Se2 at different theory levels and ligand coverage is used to understand the affinities of various ligands and the impact of ligands on cluster structure. Most possible bonding patterns between ligands and surface Cd/Se atoms are considered, including a ligand coordinated to Se atoms. The degree of passivation of Cd and Se atoms (one or two ligands attached to one atom) is also studied. The results suggest that B3LYP/LANL2DZ level of theory is appropriate for the system modeling, whereas frequently used semiempirical methods (such as AM1 and PM3) produce unphysical results. The use of hydrogen atom for modeling of the cluster passivating ligands is found to yield unphysical results as well. Hence, the surface termination of II-VI semiconductor NCs with hydrogen atoms often used in computational models should probably be avoided. Basis set superposition error, zero-point energy, and thermal corrections, as well as solvent effects simulated with polarized continuum model are found to produce minor variations on the ligand binding energies. The effects of Cd-Se complex structure on both the electronic band gap (highest occupied molecular orbital-lowest unoccupied molecular orbital energy difference) and ligand binding

  5. Photodissociation of quantum state-selected diatomic molecules yields new insight into ultracold chemistry

    Science.gov (United States)

    McDonald, Mickey; McGuyer, Bart H.; Lee, Chih-Hsi; Apfelbeck, Florian; Zelevinsky, Tanya

    2016-05-01

    When a molecule is subjected to a sufficiently energetic photon it can break apart into fragments through a process called ``photodissociation''. For over 70 years this simple chemical reaction has served as a vital experimental tool for acquiring information about molecular structure, since the character of the photodissociative transition can be inferred by measuring the 3D photofragment angular distribution (PAD). While theoretical understanding of this process has gradually evolved from classical considerations to a fully quantum approach, experiments to date have not yet revealed the full quantum nature of this process. In my talk I will describe recent experiments involving the photodissociation of ultracold, optical lattice-trapped, and fully quantum state-resolved 88Sr2 molecules. Optical absorption images of the PADs produced in these experiments reveal features which are inherently quantum mechanical in nature, such as matter-wave interference between output channels, and are sensitive to the quantum statistics of the molecular wavefunctions. The results of these experiments cannot be predicted using quasiclassical methods. Instead, we describe our results with a fully quantum mechanical model yielding new intuition about ultracold chemistry.

  6. Crystal density predictions for nitramines based on quantum chemistry

    International Nuclear Information System (INIS)

    Qiu Ling; Xiao Heming; Gong Xuedong; Ju Xuehai; Zhu Weihua

    2007-01-01

    An efficient and convenient method for predicting the crystalline densities of energetic materials was established based on the quantum chemical computations. Density functional theory (DFT) with four different basis sets (6-31G**, 6-311G**, 6-31+G**, and 6-311++G**) and various semiempirical molecular orbital (MO) methods have been employed to predict the molecular volumes and densities of a series of energetic nitramines including acyclic, monocyclic, and polycyclic/cage molecules. The relationships between the calculated values and experimental data were discussed in detail, and linear correlations were suggested and compared at different levels. The calculation shows that if the selected basis set is larger, it will expend more CPU (central processing unit) time, larger molecular volume and smaller density will be obtained. And the densities predicted by the semiempirical MO methods are all systematically larger than the experimental data. In comparison with other methods, B3LYP/6-31G** is most accurate and economical to predict the solid-state densities of energetic nitramines. This may be instructive to the molecular designing and screening novel HEDMs

  7. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    Science.gov (United States)

    Turi, László

    2016-04-01

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  8. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, P.O. Box 32, H-1518 Budapest 112 (Hungary)

    2016-04-21

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  9. The molecular electron density distribution meeting place of X-ray diffraction and quantum chemistry intermediate - between theory and experiment

    NARCIS (Netherlands)

    Feil, D.; Feil, Dirk

    1992-01-01

    Quantum chemistry and the concepts used daily in chemistry are increasingly growing apart. Among the concepts that are able to bridge the gap between theory and experimental practice, electron density distribution has an important place. The study of this distribution has led to new developments in

  10. Adaptation of quantum chemistry software for the electronic structure calculations on GPU for solid-state systems

    International Nuclear Information System (INIS)

    Gusakov, V.E.; Bel'ko, V.I.; Dorozhkin, N.N.

    2015-01-01

    We report on adaptation of quantum chemistry software - Quantum Espresso and LASTO - for the electronic structure calculations for the complex solid-state systems on the GeForce series GPUs using the nVIDIA CUDA technology. Specifically, protective covering based on transition metal nitrides are considered. (authors)

  11. The use of quantum chemistry in pharmaceutical research as illustrated by case studies of indometacin and carbamazepine

    DEFF Research Database (Denmark)

    Gordon, Keith C; McGoverin, Cushla M; Strachan, Clare J

    2007-01-01

    A number of case studies that illustrate how quantum chemistry may be used in studying pharmaceutical systems are reviewed. A brief introduction to quantum methods is provided and the use of these methods in understanding the structure and properties of indometacin and carbamazepine is discussed...

  12. Laboratory study of nitrate photolysis in Antarctic snow. I. Observed quantum yield, domain of photolysis, and secondary chemistry

    DEFF Research Database (Denmark)

    Meusinger, Carl; Berhanu, Tesfaye A.; Erbland, Joseph

    2014-01-01

    undergoing secondary (recombination) chemistry. Modeled NOx emissions may increase significantly above measured values due to the observed quantum yield in this study. The apparent quantum yield in the 200 nm band was found to be ∼ 1%, much lower than reported for aqueous chemistry. A companion paper...... are understood. It has been shown that photolysis of nitrate in the snowpack plays a major role in nitrate loss and that the photolysis products have a significant influence on the local troposphere as well as on other species in the snow. Reported quantum yields for the main reaction spans orders of magnitude...

  13. Quantum Chemistry beyond Born–Oppenheimer Approximation on a Quantum Computer: A Simulated Phase Estimation Study

    Czech Academy of Sciences Publication Activity Database

    Veis, Libor; Višňák, Jakub; Nishizawa, H.; Nakai, H.; Pittner, Jiří

    2016-01-01

    Roč. 116, č. 18 (2016), s. 1328-1336 ISSN 0020-7608 R&D Projects: GA ČR GA203/08/0626 Institutional support: RVO:61388955 Keywords : Born-Oppenheimer approximation * nuclear orbital plus molecular orbital method * phase estimation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.920, year: 2016

  14. Applying the Multilevel Framework of Discourse Comprehension to Evaluate the Text Characteristics of General Chemistry Textbooks

    Science.gov (United States)

    Pyburn, Daniel T.; Pazicni, Samuel

    2014-01-01

    Prior chemistry education research has demonstrated a relationship between student reading skill and general chemistry course performance. In addition to student characteristics, however, the qualities of the learning materials with which students interact also impact student learning. For example, low-knowledge students benefit from texts that…

  15. Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency

    Energy Technology Data Exchange (ETDEWEB)

    Rintelman, Jamie Marie [Iowa State Univ., Ames, IA (United States)

    2004-12-19

    Chemistry is a field of great breadth and variety. It is this diversity that makes for both an interesting and challenging field. My interests have spanned three major areas of theoretical chemistry: applications, method development, and method evaluation. The topics presented in this thesis are as follows: (1) a multi-reference study of the geometries and relative energies of four atom silicon carbide clusters in the gas phase; (2) the reaction of acetylene on the Si(100)-(2x1) surface; (3) an improvement to the Effective Fragment Potential (EFP) solvent model to enable the study of reactions in both aqueous and nonaqueous solution; and (4) an evaluation of the size consistency of Multireference Perturbation Theory (MRPT). In the following section, the author briefly discusses two topics central to, and present throughout, this thesis: Multi-reference methods and Quantum Mechanics/Molecular Mechanics (QM/MM) methods.

  16. The surface chemistry determines the spatio-temporal interaction dynamics of quantum dots in atherosclerotic lesions.

    Science.gov (United States)

    Uhl, Bernd; Hirn, Stephanie; Mildner, Karina; Coletti, Raffaele; Massberg, Steffen; Reichel, Christoph A; Rehberg, Markus; Zeuschner, Dagmar; Krombach, Fritz

    2018-03-01

    To optimize the design of nanoparticles for diagnosis or therapy of vascular diseases, it is mandatory to characterize the determinants of nano-bio interactions in vascular lesions. Using ex vivo and in vivo microscopy, we analyzed the interactive behavior of quantum dots with different surface functionalizations in atherosclerotic lesions of ApoE-deficient mice. We demonstrate that quantum dots with different surface functionalizations exhibit specific interactive behaviors with distinct molecular and cellular components of the injured vessel wall. Moreover, we show a role for fibrinogen in the regulation of the spatio-temporal interaction dynamics in atherosclerotic lesions. Our findings emphasize the relevance of surface chemistry-driven nano-bio interactions on the differential in vivo behavior of nanoparticles in diseased tissue.

  17. Analysis of temporal evolution of quantum dot surface chemistry by surface-enhanced Raman scattering.

    Science.gov (United States)

    Doğan, İlker; Gresback, Ryan; Nozaki, Tomohiro; van de Sanden, Mauritius C M

    2016-07-08

    Temporal evolution of surface chemistry during oxidation of silicon quantum dot (Si-QD) surfaces were probed using surface-enhanced Raman scattering (SERS). A monolayer of hydrogen and chlorine terminated plasma-synthesized Si-QDs were spin-coated on silver oxide thin films. A clearly enhanced signal of surface modes, including Si-Clx and Si-Hx modes were observed from as-synthesized Si-QDs as a result of the plasmonic enhancement of the Raman signal at Si-QD/silver oxide interface. Upon oxidation, a gradual decrease of Si-Clx and Si-Hx modes, and an emergence of Si-Ox and Si-O-Hx modes have been observed. In addition, first, second and third transverse optical modes of Si-QDs were also observed in the SERS spectra, revealing information on the crystalline morphology of Si-QDs. An absence of any of the abovementioned spectral features, but only the first transverse optical mode of Si-QDs from thick Si-QD films validated that the spectral features observed from Si-QDs on silver oxide thin films are originated from the SERS effect. These results indicate that real-time SERS is a powerful diagnostic tool and a novel approach to probe the dynamic surface/interface chemistry of quantum dots, especially when they involve in oxidative, catalytic, and electrochemical surface/interface reactions.

  18. Density functional representation of quantum chemistry. II. Local quantum field theories of molecular matter in terms of the charge density operator do not work

    International Nuclear Information System (INIS)

    Primas, H.; Schleicher, M.

    1975-01-01

    A comprehensive review of the attempts to rephrase molecular quantum mechanics in terms of the particle density operator and the current density or phase density operator is given. All pertinent investigations which have come to attention suffer from severe mathematical inconsistencies and are not adequate to the few-body problem of quantum chemistry. The origin of the failure of these attempts is investigated, and it is shown that a realization of a local quantum field theory of molecular matter in terms of observables would presuppose the solution of many highly nontrivial mathematical problems

  19. A Synthesis of Fluid Dynamics and Quantum Chemistry for the Design of Nanoelectronics

    Science.gov (United States)

    MacDougall, Preston J.

    1998-01-01

    In 1959, during a famous lecture entitled "There's Plenty of Room at the Bottom", Richard Feynman focused on the startling technical possibilities that would exist at the limit of miniaturization, that being atomically precise devices with dimensions in the nanometer range. A nanometer is both a convenient unit of length for medium to large sized molecules, and the root of the name of the new interdisciplinary field of "nanotechnology". Essentially, "nanoelectronics" denotes the goal of shrinking electronic devices, such as diodes and transistors, as well as integrated circuits of such devices that can perform logical operations, down to dimensions in the range of 100 nanometers. The thirty-year hiatus in the development of nanotechnology can figuratively be seen as a period of waiting for the bottom-up and atomically precise construction skills of synthetic chemistry to meet the top-down reductionist aspirations of device physics. The sub-nanometer domain of nineteenth-century classical chemistry has steadily grown, and state-of-the-art supramolecular chemistry can achieve atomic precision in non-repeating molecular assemblies of the size desired for nanotechnology. For nanoelectronics in particular, a basic understanding of the electron transport properties of molecules must also be developed. Quantum chemistry provides powerful computational methods that can accurately predict the properties of small to medium sized molecules on a desktop workstation, and those of large molecules if one has access to a supercomputer. Of the many properties of a molecule that quantum chemistry routinely predicts, the ability to carry a current is one that had not even been considered until recently. "Currently", there is a controversy over just how to define this key property. Reminiscent of the situation in high-Tc superconductivity, much of the difficulty arises from the different models that are used to simplify the complex electronic structure of real materials. A model

  20. Parallel algorithms for quantum chemistry. I. Integral transformations on a hypercube multiprocessor

    International Nuclear Information System (INIS)

    Whiteside, R.A.; Binkley, J.S.; Colvin, M.E.; Schaefer, H.F. III

    1987-01-01

    For many years it has been recognized that fundamental physical constraints such as the speed of light will limit the ultimate speed of single processor computers to less than about three billion floating point operations per second (3 GFLOPS). This limitation is becoming increasingly restrictive as commercially available machines are now within an order of magnitude of this asymptotic limit. A natural way to avoid this limit is to harness together many processors to work on a single computational problem. In principle, these parallel processing computers have speeds limited only by the number of processors one chooses to acquire. The usefulness of potentially unlimited processing speed to a computationally intensive field such as quantum chemistry is obvious. If these methods are to be applied to significantly larger chemical systems, parallel schemes will have to be employed. For this reason we have developed distributed-memory algorithms for a number of standard quantum chemical methods. We are currently implementing these on a 32 processor Intel hypercube. In this paper we present our algorithm and benchmark results for one of the bottleneck steps in quantum chemical calculations: the four index integral transformation

  1. Coupled effects of solution chemistry and hydrodynamics on the mobility and transport of quantum dot nanomaterials in the Vadose Zone

    Science.gov (United States)

    To investigate the coupled effects of solution chemistry and vadose zone processes on the mobility of quantum dot (QD) nanoparticles, laboratory scale transport experiments were performed. The complex coupled effects of ionic strength, size of QD aggregates, surface tension, contact angle, infiltrat...

  2. Theory of photovoltaic characteristics of semiconductor quantum dot solar cells

    International Nuclear Information System (INIS)

    Wu, Yuchang; Asryan, Levon V.

    2016-01-01

    We develop a comprehensive rate equations model for semiconductor quantum dot solar cells (QDSCs). The model is based on the continuity equations with a proper account for quantum dots (QDs). A general analytical expression for the total current density is obtained, and the current-voltage characteristic is studied for several specific situations. The degradation in the open circuit voltage of the QDSC is shown to be due to strong spontaneous radiative recombination in QDs. Due to small absorption coefficient of the QD ensemble, the improvement in the short circuit current density is negligible if only one QD layer is used. If spontaneous radiative recombination would be suppressed in QDs, a QDSC with multiple QD layers would have significantly higher short circuit current density and power conversion efficiency than its conventional counterpart. The effects of photoexcitation of carriers from discrete-energy states in QDs to continuum-energy states are discussed. An extended model, which includes excited states in QDs, is also introduced.

  3. Theory of photovoltaic characteristics of semiconductor quantum dot solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Yuchang, E-mail: yuchangw@cumt.edu.cn [Low Carbon Energy Institute, China University of Mining and Technology, Xuzhou 221116 (China); School of Materials Science and Engineering, China University of Mining and Technology, Xuzhou 221116 (China); Asryan, Levon V., E-mail: asryan@vt.edu [Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061 (United States)

    2016-08-28

    We develop a comprehensive rate equations model for semiconductor quantum dot solar cells (QDSCs). The model is based on the continuity equations with a proper account for quantum dots (QDs). A general analytical expression for the total current density is obtained, and the current-voltage characteristic is studied for several specific situations. The degradation in the open circuit voltage of the QDSC is shown to be due to strong spontaneous radiative recombination in QDs. Due to small absorption coefficient of the QD ensemble, the improvement in the short circuit current density is negligible if only one QD layer is used. If spontaneous radiative recombination would be suppressed in QDs, a QDSC with multiple QD layers would have significantly higher short circuit current density and power conversion efficiency than its conventional counterpart. The effects of photoexcitation of carriers from discrete-energy states in QDs to continuum-energy states are discussed. An extended model, which includes excited states in QDs, is also introduced.

  4. Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory.

    Science.gov (United States)

    Yanai, Takeshi; Kurashige, Yuki; Neuscamman, Eric; Chan, Garnet Kin-Lic

    2010-01-14

    We describe the joint application of the density matrix renormalization group and canonical transformation theory to multireference quantum chemistry. The density matrix renormalization group provides the ability to describe static correlation in large active spaces, while the canonical transformation theory provides a high-order description of the dynamic correlation effects. We demonstrate the joint theory in two benchmark systems designed to test the dynamic and static correlation capabilities of the methods, namely, (i) total correlation energies in long polyenes and (ii) the isomerization curve of the [Cu(2)O(2)](2+) core. The largest complete active spaces and atomic orbital basis sets treated by the joint DMRG-CT theory in these systems correspond to a (24e,24o) active space and 268 atomic orbitals in the polyenes and a (28e,32o) active space and 278 atomic orbitals in [Cu(2)O(2)](2+).

  5. The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age.

    Science.gov (United States)

    Adams, Sam; de Castro, Pablo; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D; Murray-Rust, Peter; Sherwood, Paul; Thomas, Jens; Townsend, Joe

    2011-10-14

    Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations are performed every day, some offering results which approach experimental accuracy. However, in contrast to other disciplines, such as crystallography, or bioinformatics, where standard formats and well-known, unified databases exist, this QC data is generally destined to remain locally held in files which are not designed to be machine-readable. Only a very small subset of these results will become accessible to the wider community through publication.In this paper we describe how the Quixote Project is developing the infrastructure required to convert output from a number of different molecular quantum chemistry packages to a common semantically rich, machine-readable format and to build respositories of QC results. Such an infrastructure offers benefits at many levels. The standardised representation of the results will facilitate software interoperability, for example making it easier for analysis tools to take data from different QC packages, and will also help with archival and deposition of results. The repository infrastructure, which is lightweight and built using Open software components, can be implemented at individual researcher, project, organisation or community level, offering the exciting possibility that in future many of these QC results can be made publically available, to be searched and interpreted just as crystallography and bioinformatics results are today.Although we believe that quantum chemists will appreciate the contribution the Quixote infrastructure can make to the organisation and and exchange of their results, we anticipate that greater rewards will come from enabling their results to be consumed by a wider community. As the respositories grow they will become a valuable source of chemical data for use by other

  6. The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

    Directory of Open Access Journals (Sweden)

    Adams Sam

    2011-10-01

    Full Text Available Abstract Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations are performed every day, some offering results which approach experimental accuracy. However, in contrast to other disciplines, such as crystallography, or bioinformatics, where standard formats and well-known, unified databases exist, this QC data is generally destined to remain locally held in files which are not designed to be machine-readable. Only a very small subset of these results will become accessible to the wider community through publication. In this paper we describe how the Quixote Project is developing the infrastructure required to convert output from a number of different molecular quantum chemistry packages to a common semantically rich, machine-readable format and to build respositories of QC results. Such an infrastructure offers benefits at many levels. The standardised representation of the results will facilitate software interoperability, for example making it easier for analysis tools to take data from different QC packages, and will also help with archival and deposition of results. The repository infrastructure, which is lightweight and built using Open software components, can be implemented at individual researcher, project, organisation or community level, offering the exciting possibility that in future many of these QC results can be made publically available, to be searched and interpreted just as crystallography and bioinformatics results are today. Although we believe that quantum chemists will appreciate the contribution the Quixote infrastructure can make to the organisation and and exchange of their results, we anticipate that greater rewards will come from enabling their results to be consumed by a wider community. As the respositories grow they will become a valuable source of

  7. Capacitance-voltage characteristics of quantum well structures

    CERN Document Server

    Moon, C R; Choe, B D

    1999-01-01

    The characteristics of the apparent carrier distribution (ACD) of quantum well (QW) structures are investigated using the self-consistent simulation and the capacitance-voltage (C-V) profiling techniques. The simulation results on the differential carrier distribution show that the change of position expectation value of two-dimensional electrons determines the full width at half maximum of 100 K ACD peaks when conduction band offset is DELTA E sub c = 160 meV and the QW width t sub w is greater than 120 A. The contribution of Debye averaging effects to the ACD peaks becomes important as t sub w and DELTA E sub c values decrease and the temperature is increased. The influence of Debye averaging effects on ACD peaks appears differently according to the location of each well in multiple QWs. These results indicate that the extraction of QW parameters from the C-V profile should be done with caution.

  8. Analysis of limiting information characteristics of quantum-cryptography protocols

    International Nuclear Information System (INIS)

    Sych, D V; Grishanin, Boris A; Zadkov, Viktor N

    2005-01-01

    The problem of increasing the critical error rate of quantum-cryptography protocols by varying a set of letters in a quantum alphabet for space of a fixed dimensionality is studied. Quantum alphabets forming regular polyhedra on the Bloch sphere and the continual alphabet equally including all the quantum states are considered. It is shown that, in the absence of basis reconciliation, a protocol with the tetrahedral alphabet has the highest critical error rate among the protocols considered, while after the basis reconciliation, a protocol with the continual alphabet possesses the highest critical error rate. (quantum optics and quantum computation)

  9. GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations.

    Science.gov (United States)

    Maia, Julio Daniel Carvalho; Urquiza Carvalho, Gabriel Aires; Mangueira, Carlos Peixoto; Santana, Sidney Ramos; Cabral, Lucidio Anjos Formiga; Rocha, Gerd B

    2012-09-11

    In this study, we present some modifications in the semiempirical quantum chemistry MOPAC2009 code that accelerate single-point energy calculations (1SCF) of medium-size (up to 2500 atoms) molecular systems using GPU coprocessors and multithreaded shared-memory CPUs. Our modifications consisted of using a combination of highly optimized linear algebra libraries for both CPU (LAPACK and BLAS from Intel MKL) and GPU (MAGMA and CUBLAS) to hasten time-consuming parts of MOPAC such as the pseudodiagonalization, full diagonalization, and density matrix assembling. We have shown that it is possible to obtain large speedups just by using CPU serial linear algebra libraries in the MOPAC code. As a special case, we show a speedup of up to 14 times for a methanol simulation box containing 2400 atoms and 4800 basis functions, with even greater gains in performance when using multithreaded CPUs (2.1 times in relation to the single-threaded CPU code using linear algebra libraries) and GPUs (3.8 times). This degree of acceleration opens new perspectives for modeling larger structures which appear in inorganic chemistry (such as zeolites and MOFs), biochemistry (such as polysaccharides, small proteins, and DNA fragments), and materials science (such as nanotubes and fullerenes). In addition, we believe that this parallel (GPU-GPU) MOPAC code will make it feasible to use semiempirical methods in lengthy molecular simulations using both hybrid QM/MM and QM/QM potentials.

  10. 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.

  11. The Learner Characteristics, Features of Desktop 3D Virtual Reality Environments, and College Chemistry Instruction: A Structural Equation Modeling Analysis

    Science.gov (United States)

    Merchant, Zahira; Goetz, Ernest T.; Keeney-Kennicutt, Wendy; Kwok, Oi-man; Cifuentes, Lauren; Davis, Trina J.

    2012-01-01

    We examined a model of the impact of a 3D desktop virtual reality environment on the learner characteristics (i.e. perceptual and psychological variables) that can enhance chemistry-related learning achievements in an introductory college chemistry class. The relationships between the 3D virtual reality features and the chemistry learning test as…

  12. Human Development VIII: A Theory of “Deep” Quantum Chemistry and Cell Consciousness: Quantum Chemistry Controls Genes and Biochemistry to Give Cells and Higher Organisms Consciousness and Complex Behavior

    Directory of Open Access Journals (Sweden)

    Søren Ventegodt

    2006-01-01

    Full Text Available Deep quantum chemistry is a theory of deeply structured quantum fields carrying the biological information of the cell, making it able to remember, intend, represent the inner and outer world for comparison, understand what it “sees”, and make choices on its structure, form, behavior and division. We suggest that deep quantum chemistry gives the cell consciousness and all the qualities and abilities related to consciousness. We use geometric symbolism, which is a pre-mathematical and philosophical approach to problems that cannot yet be handled mathematically. Using Occam’s razor we have started with the simplest model that works; we presume this to be a many-dimensional, spiral fractal. We suggest that all the electrons of the large biological molecules’ orbitals make one huge “cell-orbital”, which is structured according to the spiral fractal nature of quantum fields. Consciousness of single cells, multi cellular structures as e.g. organs, multi-cellular organisms and multi-individual colonies (like ants and human societies can thus be explained by deep quantum chemistry. When biochemical activity is strictly controlled by the quantum-mechanical super-orbital of the cell, this orbital can deliver energetic quanta as biological information, distributed through many fractal levels of the cell to guide form and behavior of an individual single or a multi-cellular organism. The top level of information is the consciousness of the cell or organism, which controls all the biochemical processes. By this speculative work inspired by Penrose and Hameroff we hope to inspire other researchers to formulate more strict and mathematically correct hypothesis on the complex and coherence nature of matter, life and consciousness.

  13. Identifying At-Risk Students in General Chemistry via Cluster Analysis of Affective Characteristics

    Science.gov (United States)

    Chan, Julia Y. K.; Bauer, Christopher F.

    2014-01-01

    The purpose of this study is to identify academically at-risk students in first-semester general chemistry using affective characteristics via cluster analysis. Through the clustering of six preselected affective variables, three distinct affective groups were identified: low (at-risk), medium, and high. Students in the low affective group…

  14. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1975-01-01

    The chemical research and development efforts related to the design and ultimate operation of molten-salt breeder reactor systems are concentrated on fuel- and coolant-salt chemistry, including the development of analytical methods for use in these systems. The chemistry of tellurium in fuel salt is being studied to help elucidate the role of this element in the intergranular cracking of Hastelloy N. Studies were continued of the effect of oxygen-containing species on the equilibrium between dissolved UF 3 and dissolved UF 4 , and, in some cases, between the dissolved uranium fluorides and graphite, and the UC 2 . Several aspects of coolant-salt chemistry are under investigation. Hydroxy and oxy compounds that could be formed in molten NaBF 4 are being synthesized and characterized. Studies of the chemistry of chromium (III) compounds in fluoroborate melts were continued as part of a systematic investigation of the corrosion of structural alloys by coolant salt. An in-line voltammetric method for determining U 4+ /U 3+ ratios in fuel salt was tested in a forced-convection loop over a six-month period. (LK)

  15. Semiclassical expansion of quantum characteristics for many-body potential scattering problem

    International Nuclear Information System (INIS)

    Krivoruchenko, M.I.; Fuchs, C.; Faessler, A.

    2007-01-01

    In quantum mechanics, systems can be described in phase space in terms of the Wigner function and the star-product operation. Quantum characteristics, which appear in the Heisenberg picture as the Weyl's symbols of operators of canonical coordinates and momenta, can be used to solve the evolution equations for symbols of other operators acting in the Hilbert space. To any fixed order in the Planck's constant, many-body potential scattering problem simplifies to a statistical-mechanical problem of computing an ensemble of quantum characteristics and their derivatives with respect to the initial canonical coordinates and momenta. The reduction to a system of ordinary differential equations pertains rigorously at any fixed order in ℎ. We present semiclassical expansion of quantum characteristics for many-body scattering problem and provide tools for calculation of average values of time-dependent physical observables and cross sections. The method of quantum characteristics admits the consistent incorporation of specific quantum effects, such as non-locality and coherence in propagation of particles, into the semiclassical transport models. We formulate the principle of stationary action for quantum Hamilton's equations and give quantum-mechanical extensions of the Liouville theorem on conservation of the phase-space volume and the Poincare theorem on conservation of 2p-forms. The lowest order quantum corrections to the Kepler periodic orbits are constructed. These corrections show the resonance behavior. (Abstract Copyright [2007], Wiley Periodicals, Inc.)

  16. Proceedings of the meeting on tunneling reaction and low temperature chemistry, 97 October. Tunneling reaction and quantum medium

    Energy Technology Data Exchange (ETDEWEB)

    Miyazaki, Tetsuo; Aratono, Yasuyuki; Ichikawa, Tsuneki; Shiotani, Masaru [eds.

    1998-02-01

    Present report is the proceedings of the 3rd Meeting on Tunneling Reaction and Low Temperature Chemistry held in Oct. 13 and 14, 1997. The main subject of the meeting is `Tunneling Reaction and Quantum Medium`. In the meeting, the physical and chemical phenomena in the liquid helium such as quantum nucleation, spectroscopy of atoms and molecules, and tunneling abstraction reaction of tritium atom were discussed as the main topics as well as the tunneling reactions in the solid hydrogen and organic compounds. Through the meetings held in 1995, 1996, and 1997, the tunneling phenomena proceeding at various temperatures (room temperature to mK) in the wide fields of chemistry, biology, and physics were discussed intensively and the importance of the tunneling phenomena in the science has been getting clear. The 12 of the presented papers are indexed individually. (J.P.N.)

  17. A Component Approach to Collaborative Scientific Software Development: Tools and Techniques Utilized by the Quantum Chemistry Science Application Partnership

    Directory of Open Access Journals (Sweden)

    Joseph P. Kenny

    2008-01-01

    Full Text Available Cutting-edge scientific computing software is complex, increasingly involving the coupling of multiple packages to combine advanced algorithms or simulations at multiple physical scales. Component-based software engineering (CBSE has been advanced as a technique for managing this complexity, and complex component applications have been created in the quantum chemistry domain, as well as several other simulation areas, using the component model advocated by the Common Component Architecture (CCA Forum. While programming models do indeed enable sound software engineering practices, the selection of programming model is just one building block in a comprehensive approach to large-scale collaborative development which must also address interface and data standardization, and language and package interoperability. We provide an overview of the development approach utilized within the Quantum Chemistry Science Application Partnership, identifying design challenges, describing the techniques which we have adopted to address these challenges and highlighting the advantages which the CCA approach offers for collaborative development.

  18. Proceedings of the meeting on tunneling reaction and low temperature chemistry, 97 October. Tunneling reaction and quantum medium

    International Nuclear Information System (INIS)

    Miyazaki, Tetsuo; Aratono, Yasuyuki; Ichikawa, Tsuneki; Shiotani, Masaru

    1998-02-01

    Present report is the proceedings of the 3rd Meeting on Tunneling Reaction and Low Temperature Chemistry held in Oct. 13 and 14, 1997. The main subject of the meeting is 'Tunneling Reaction and Quantum Medium'. In the meeting, the physical and chemical phenomena in the liquid helium such as quantum nucleation, spectroscopy of atoms and molecules, and tunneling abstraction reaction of tritium atom were discussed as the main topics as well as the tunneling reactions in the solid hydrogen and organic compounds. Through the meetings held in 1995, 1996, and 1997, the tunneling phenomena proceeding at various temperatures (room temperature to mK) in the wide fields of chemistry, biology, and physics were discussed intensively and the importance of the tunneling phenomena in the science has been getting clear. The 12 of the presented papers are indexed individually. (J.P.N.)

  19. Quantum confinement and surface chemistry of 0.8–1.6 nm hydrosilylated silicon nanocrystals

    International Nuclear Information System (INIS)

    Pi Xiao-Dong; Wang Rong; Yang De-Ren

    2014-01-01

    In the framework of density functional theory (DFT), we have studied the electronic properties of alkene/alkyne-hydrosilylated silicon nanocrystals (Si NCs) in the size range from 0.8 nm to 1.6 nm. Among the alkenes with all kinds of functional groups considered in this work, only those containing —NH 2 and —C 4 H 3 S lead to significant hydrosilylation-induced changes in the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of an Si NC at the ground state. The quantum confinement effect is dominant for all of the alkene-hydrosilylated Si NCs at the ground state. At the excited state, the prevailing effect of surface chemistry only occurs at the smallest (0.8 nm) Si NCs hydrosilylated with alkenes containing —NH 2 and —C 4 H 3 S. Although the alkyne hydrosilylation gives rise to a more significant surface chemistry effect than alkene hydrosilylation, the quantum confinement effect remains dominant for alkyne-hydrosilylated Si NCs at the ground state. However, at the excited state, the effect of surface chemistry induced by the hydrosilylation with conjugated alkynes is strong enough to prevail over that of quantum confinement. (condensed matter: structural, mechanical, and thermal properties)

  20. Performance Optimization of Tensor Contraction Expressions for Many Body Methods in Quantum Chemistry

    International Nuclear Information System (INIS)

    Hartono, Albert; Lu, Qingda; Henretty, Thomas; Krishnamoorthy, Sriram; Zhang, Huaijian; Baumgartner, Gerald; Bernholdt, David E.; Nooijen, Marcel; Pitzer, Russell M.; Ramanujam, J.; Sadayappan, Ponnuswamy

    2009-01-01

    Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions. The identification of common subexpressions among a set of tensor contraction expressions can result in a reduction of the total number of operations required to evaluate the tensor contractions. The first part of the paper describes an effective algorithm for operation minimization with common subexpression identification and demonstrates its effectiveness on tensor contraction expressions for coupled cluster equations. The second part of the paper highlights the importance of data layout transformation in the optimization of tensor contraction computations on modern processors. A number of considerations such as minimization of cache misses and utilization of multimedia vector instructions are discussed. A library for efficient index permutation of multi-dimensional tensors is described and experimental performance data is provided that demonstrates its effectiveness.

  1. Performance Optimization of Tensor Contraction Expressions for Many Body Methods in Quantum Chemistry

    International Nuclear Information System (INIS)

    Krishnamoorthy, Sriram; Bernholdt, David E.; Pitzer, R.M.; Sadayappan, Ponnuswamy

    2009-01-01

    Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions. The identification of common subexpressions among a set of tensor contraction expressions can result in a reduction of the total number of operations required to evaluate the tensor contractions. The first part of the paper describes an effective algorithm for operation minimization with common subexpression identification and demonstrates its effectiveness on tensor contraction expressions for coupled cluster equations. The second part of the paper highlights the importance of data layout transformation in the optimization of tensor contraction computations on modern processors. A number of considerations, such as minimization of cache misses and utilization of multimedia vector instructions, are discussed. A library for efficient index permutation of multidimensional tensors is described, and experimental performance data is provided that demonstrates its effectiveness.

  2. Time-dependent quantum chemistry of laser driven many-electron molecules

    International Nuclear Information System (INIS)

    Nguyen-Dang, Thanh-Tung; Couture-Bienvenue, Étienne; Viau-Trudel, Jérémy; Sainjon, Amaury

    2014-01-01

    A Time-Dependent Configuration Interaction approach using multiple Feshbach partitionings, corresponding to multiple ionization stages of a laser-driven molecule, has recently been proposed [T.-T. Nguyen-Dang and J. Viau-Trudel, J. Chem. Phys. 139, 244102 (2013)]. To complete this development toward a fully ab-initio method for the calculation of time-dependent electronic wavefunctions of an N-electron molecule, we describe how tools of multiconfiguration quantum chemistry such as the management of the configuration expansion space using Graphical Unitary Group Approach concepts can be profitably adapted to the new context, that of time-resolved electronic dynamics, as opposed to stationary electronic structure. The method is applied to calculate the detailed, sub-cycle electronic dynamics of BeH 2 , treated in a 3–21G bound-orbital basis augmented by a set of orthogonalized plane-waves representing continuum-type orbitals, including its ionization under an intense λ = 800 nm or λ = 80 nm continuous-wave laser field. The dynamics is strongly non-linear at the field-intensity considered (I ≃ 10 15 W/cm 2 ), featuring important ionization of an inner-shell electron and strong post-ionization bound-electron dynamics

  3. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

    Science.gov (United States)

    Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Wormit, Michael; Kussmann, Joerg; Lange, Adrian W.; Behn, Andrew; Deng, Jia; Feng, Xintian; Ghosh, Debashree; Goldey, Matthew; Horn, Paul R.; Jacobson, Leif D.; Kaliman, Ilya; Khaliullin, Rustam Z.; Kuś, Tomasz; Landau, Arie; Liu, Jie; Proynov, Emil I.; Rhee, Young Min; Richard, Ryan M.; Rohrdanz, Mary A.; Steele, Ryan P.; Sundstrom, Eric J.; Woodcock, H. Lee, III; Zimmerman, Paul M.; Zuev, Dmitry; Albrecht, Ben; Alguire, Ethan; Austin, Brian; Beran, Gregory J. O.; Bernard, Yves A.; Berquist, Eric; Brandhorst, Kai; Bravaya, Ksenia B.; Brown, Shawn T.; Casanova, David; Chang, Chun-Min; Chen, Yunqing; Chien, Siu Hung; Closser, Kristina D.; Crittenden, Deborah L.; Diedenhofen, Michael; DiStasio, Robert A., Jr.; Do, Hainam; Dutoi, Anthony D.; Edgar, Richard G.; Fatehi, Shervin; Fusti-Molnar, Laszlo; Ghysels, An; Golubeva-Zadorozhnaya, Anna; Gomes, Joseph; Hanson-Heine, Magnus W. D.; Harbach, Philipp H. P.; Hauser, Andreas W.; Hohenstein, Edward G.; Holden, Zachary C.; Jagau, Thomas-C.; Ji, Hyunjun; Kaduk, Benjamin; Khistyaev, Kirill; Kim, Jaehoon; Kim, Jihan; King, Rollin A.; Klunzinger, Phil; Kosenkov, Dmytro; Kowalczyk, Tim; Krauter, Caroline M.; Lao, Ka Un; Laurent, Adèle D.; Lawler, Keith V.; Levchenko, Sergey V.; Lin, Ching Yeh; Liu, Fenglai; Livshits, Ester; Lochan, Rohini C.; Luenser, Arne; Manohar, Prashant; Manzer, Samuel F.; Mao, Shan-Ping; Mardirossian, Narbe; Marenich, Aleksandr V.; Maurer, Simon A.; Mayhall, Nicholas J.; Neuscamman, Eric; Oana, C. Melania; Olivares-Amaya, Roberto; O'Neill, Darragh P.; Parkhill, John A.; Perrine, Trilisa M.; Peverati, Roberto; Prociuk, Alexander; Rehn, Dirk R.; Rosta, Edina; Russ, Nicholas J.; Sharada, Shaama M.; Sharma, Sandeep; Small, David W.; Sodt, Alexander; Stein, Tamar; Stück, David; Su, Yu-Chuan; Thom, Alex J. W.; Tsuchimochi, Takashi; Vanovschi, Vitalii; Vogt, Leslie; Vydrov, Oleg; Wang, Tao; Watson, Mark A.; Wenzel, Jan; White, Alec; Williams, Christopher F.; Yang, Jun; Yeganeh, Sina; Yost, Shane R.; You, Zhi-Qiang; Zhang, Igor Ying; Zhang, Xing; Zhao, Yan; Brooks, Bernard R.; Chan, Garnet K. L.; Chipman, Daniel M.; Cramer, Christopher J.; Goddard, William A., III; Gordon, Mark S.; Hehre, Warren J.; Klamt, Andreas; Schaefer, Henry F., III; Schmidt, Michael W.; Sherrill, C. David; Truhlar, Donald G.; Warshel, Arieh; Xu, Xin; Aspuru-Guzik, Alán; Baer, Roi; Bell, Alexis T.; Besley, Nicholas A.; Chai, Jeng-Da; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Gwaltney, Steven R.; Hsu, Chao-Ping; Jung, Yousung; Kong, Jing; Lambrecht, Daniel S.; Liang, WanZhen; Ochsenfeld, Christian; Rassolov, Vitaly A.; Slipchenko, Lyudmila V.; Subotnik, Joseph E.; Van Voorhis, Troy; Herbert, John M.; Krylov, Anna I.; Gill, Peter M. W.; Head-Gordon, Martin

    2015-01-01

    A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

  4. Using machine learning and quantum chemistry descriptors to predict the toxicity of ionic liquids.

    Science.gov (United States)

    Cao, Lingdi; Zhu, Peng; Zhao, Yongsheng; Zhao, Jihong

    2018-06-15

    Large-scale application of ionic liquids (ILs) hinges on the advancement of designable and eco-friendly nature. Research of the potential toxicity of ILs towards different organisms and trophic levels is insufficient. Quantitative structure-activity relationships (QSAR) model is applied to evaluate the toxicity of ILs towards the leukemia rat cell line (ICP-81). The structures of 57 cations and 21 anions were optimized by quantum chemistry. The electrostatic potential surface area (S EP ) and charge distribution area (S σ-profile ) descriptors are calculated and used to predict the toxicity of ILs. The performance and predictive aptitude of extreme learning machine (ELM) model are analyzed and compared with those of multiple linear regression (MLR) and support vector machine (SVM) models. The highest R 2 and the lowest AARD% and RMSE of the training set, test set and total set for the ELM are observed, which validates the superior performance of the ELM than that of obtained by the MLR and SVM. The applicability domain of the model is assessed by the Williams plot. Copyright © 2018 Elsevier B.V. All rights reserved.

  5. A photoelectron imaging and quantum chemistry study of the deprotonated indole anion.

    Science.gov (United States)

    Parkes, Michael A; Crellin, Jonathan; Henley, Alice; Fielding, Helen H

    2018-05-29

    Indole is an important molecular motif in many biological molecules and exists in its deprotonated anionic form in the cyan fluorescent protein, an analogue of green fluorescent protein. However, the electronic structure of the deprotonated indole anion has been relatively unexplored. Here, we use a combination of anion photoelectron velocity-map imaging measurements and quantum chemistry calculations to probe the electronic structure of the deprotonated indole anion. We report vertical detachment energies (VDEs) of 2.45 ± 0.05 eV and 3.20 ± 0.05 eV, respectively. The value for D0 is in agreement with recent high-resolution measurements whereas the value for D1 is a new measurement. We find that the first electronically excited singlet state of the anion, S1(ππ*), lies above the VDE and has shape resonance character with respect to the D0 detachment continuum and Feshbach resonance character with respect to the D1 continuum.

  6. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1976-01-01

    Research progress is reported in programs on fuel-salt chemistry, properties of compounds in the Li--Te system, Te spectroscopy UF 4 --H equilibria, porous electrode studies of molten salts, fuel salt-coolant salt reactions, thermodynamic properties of transition-metal fluorides, and properties of sodium fluoroborate. Developmental work on analytical methods is summarized including in-line analysis of molten MSBR fuel, analysis of coolant-salts for tritium, analysis of molten LiF--BeF 2 --ThF 4 for Fe and analysis of LiF--BeF--ThF 4 for Te

  7. Characteristic signatures of quantum criticality driven by geometrical frustration.

    Science.gov (United States)

    Tokiwa, Yoshifumi; Stingl, Christian; Kim, Moo-Sung; Takabatake, Toshiro; Gegenwart, Philipp

    2015-04-01

    Geometrical frustration describes situations where interactions are incompatible with the lattice geometry and stabilizes exotic phases such as spin liquids. Whether geometrical frustration of magnetic interactions in metals can induce unconventional quantum critical points is an active area of research. We focus on the hexagonal heavy fermion metal CeRhSn, where the Kondo ions are located on distorted kagome planes stacked along the c axis. Low-temperature specific heat, thermal expansion, and magnetic Grüneisen parameter measurements prove a zero-field quantum critical point. The linear thermal expansion, which measures the initial uniaxial pressure derivative of the entropy, displays a striking anisotropy. Critical and noncritical behaviors along and perpendicular to the kagome planes, respectively, prove that quantum criticality is driven be geometrical frustration. We also discovered a spin flop-type metamagnetic crossover. This excludes an itinerant scenario and suggests that quantum criticality is related to local moments in a spin liquid-like state.

  8. An Investigation of the Effects of Reader Characteristics on Reading Comprehension Of a General Chemistry Text

    Science.gov (United States)

    Neiles, Kelly Y.

    There is great concern in the scientific community that students in the United States, when compared with other countries, are falling behind in their scientific achievement. Increasing students' reading comprehension of scientific text may be one of the components involved in students' science achievement. To investigate students' reading comprehension this quantitative study examined the effects of different reader characteristics, namely, students' logical reasoning ability, factual chemistry knowledge, working memory capacity, and schema of the chemistry concepts, on reading comprehension of a chemistry text. Students' reading comprehension was measured through their ability to encode the text, access the meanings of words (lexical access), make bridging and elaborative inferences, and integrate the text with their existing schemas to make a lasting mental representation of the text (situational model). Students completed a series of tasks that measured the reader characteristic and reading comprehension variables. Some of the variables were measured using new technologies and software to investigate different cognitive processes. These technologies and software included eye tracking to investigate students' lexical accessing and a Pathfinder program to investigate students' schema of the chemistry concepts. The results from this study were analyzed using canonical correlation and regression analysis. The canonical correlation analysis allows for the ten variables described previously to be included in one multivariate analysis. Results indicate that the relationship between the reader characteristic variables and the reading comprehension variables is significant. The resulting canonical function accounts for a greater amount of variance in students' responses then any individual variable. Regression analysis was used to further investigate which reader characteristic variables accounted for the differences in students' responses for each reading comprehension

  9. Secondary Structures in Phe-Containing Isolated Dipeptide Chains: Laser Spectroscopy vs Quantum Chemistry.

    Science.gov (United States)

    Loquais, Yohan; Gloaguen, Eric; Habka, Sana; Vaquero-Vara, Vanesa; Brenner, Valérie; Tardivel, Benjamin; Mons, Michel

    2015-06-11

    The intrinsic conformational landscape of two phenylalanine-containing protein chain models (-Gly-Phe- and -Ala-Phe- sequences) has been investigated theoretically and experimentally in the gas phase. The near UV spectroscopy (first ππ* transition of the Phe ring) is obtained experimentally under jet conditions where the conformational features can be resolved. Single-conformation IR spectroscopy in the NH stretch region is then obtained by IR/UV double resonance in the ground state, leading to resolved vibrational spectra that are assigned in terms of conformation and H-bonding content from comparison with quantum chemistry calculations. For the main conformer, whose UV spectrum exhibits a significant Franck-Condon activity in low frequency modes involving peptide backbone motions relative to the Phe chromophore, excited state IR spectroscopy has also been recorded in a UV/IR/UV experiment. The NH stretch spectral changes observed in such a ππ* labeling experiment enable us to determine those NH bonds that are coupled to the phenyl ring; they are compared to CC2 excited state calculations to quantify the geometry change upon ππ* excitation. The complete and consistent series of data obtained enable us to propose an unambiguous assignment for the gallery of conformers observed and to demonstrate that, in these two sequences, three conceptually important local structural motifs of proteins (β-strands, 27 ribbons, and β-turns) are represented. The satisfactory agreement between the experimental conformational distribution and the predicted landscape anticipated from the DFT-D approach demonstrates the capabilities of a theoretical method that accounts for dispersive interactions. It also shows that the flaws, inherent to a resonant two-photon ionization detection scheme, often evoked for aromatic chromophores, do not seem to be significant in the case of Phe.

  10. Metformin: A Review of Characteristics, Properties, Analytical Methods and Impact in the Green Chemistry.

    Science.gov (United States)

    da Trindade, Mariana Teixeira; Kogawa, Ana Carolina; Salgado, Hérida Regina Nunes

    2018-01-02

    Diabetes mellitus (DM) is considered a public health problem. The initial treatment consists of improving the lifestyle and making changes in the diet. When these changes are not enough, the use of medication becomes necessary. The metformin aims to reduce the hepatic production of glucose and is the preferred treatment for type 2. The objective is to survey the characteristics and properties of metformin, as well as hold a discussion on the existing analytical methods to green chemistry and their impacts for both the operator and the environment. For the survey, data searches were conducted by scientific papers in the literature as well as in official compendium. The characteristics and properties are shown, also, methods using liquid chromatography techniques, titration, absorption spectrophotometry in the ultraviolet and the infrared region. Most of the methods presented are not green chemistry oriented. It is necessary the awareness of everyone involved in the optimization of the methods applied through the implementation of green chemistry to determine the metformin.

  11. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

    Science.gov (United States)

    Smith, Daniel G A; Burns, Lori A; Sirianni, Dominic A; Nascimento, Daniel R; Kumar, Ashutosh; James, Andrew M; Schriber, Jeffrey B; Zhang, Tianyuan; Zhang, Boyi; Abbott, Adam S; Berquist, Eric J; Lechner, Marvin H; Cunha, Leonardo A; Heide, Alexander G; Waldrop, Jonathan M; Takeshita, Tyler Y; Alenaizan, Asem; Neuhauser, Daniel; King, Rollin A; Simmonett, Andrew C; Turney, Justin M; Schaefer, Henry F; Evangelista, Francesco A; DePrince, A Eugene; Crawford, T Daniel; Patkowski, Konrad; Sherrill, C David

    2018-06-11

    Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created for a number of methods, including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster theory, configuration interaction, and symmetry-adapted perturbation theory. Furthermore, several reference codes have been integrated into Jupyter notebooks, allowing background, underlying theory, and formula information to be associated with the implementation. Psi4NumPy tools and associated reference implementations can lower the barrier for future development of quantum chemistry methods. These implementations also demonstrate the power of the hybrid C++/Python programming approach employed by the Psi4 program.

  12. Automated quantum chemistry based molecular dynamics simulations of electron ionization induced fragmentations of the nucleobases Uracil, Thymine, Cytosine, and Guanine.

    Science.gov (United States)

    Grimme, Stefan; Bauer, Christopher Alexander

    2015-01-01

    The gas-phase decomposition pathways of electron ionization (EI)-induced radical cations of the nucleobases uracil, thymine, cytosine, and guanine are investigated by means of mixed quantum-classical molecular dynamics. No preconceived fragmentation channels are used in the calculations. The results compare well to a plethora of experimental and theoretical data for these important biomolecules. With our combined stochastic and dynamic approach, one can access in an unbiased way the energetically available decomposition mechanisms. Additionally, we are able to separate the EI mass spectra of different tautomers of cytosine and guanine. Our method (previously termed quantum chemistry electron ionization mass spectra) reproduces free nucleobase experimental mass spectra well and provides detailed mechanistic in-sight into high-energy unimolecular decomposition processes.

  13. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1975-01-01

    Research and development activities dealing with the chemical problems related to design and ultimate operation of molten-salt reactor systems are described. An experimental test stand was constructed to expose metallurgical test specimens to Te 2 vapor at defined temperatures and deposition rates. To better define the chemistry of fluoroborate coolant, several aspects are being investigated. The behavior of hydroxy and oxy compounds in molten NaBF 4 is being investigated to define reactions and compounds that may be involved in corrosion and/or could be involved in methods for trapping tritium. Two corrosion products of Hastelloy N, Na 3 CrF 6 and Na 5 Cr 3 F 14 , were identified from fluoroborate systems. The evaluation of fluoroborate and alternate coolants continued. Research on the behavior of hydrogen and its isotopes is summarized. The solubilities of hydrogen, deuterium, and helium in Li 2 BeF 4 are very low. The sorption of tritium on graphite was found to be significant (a few milligrams of tritium per kilogram of graphite), possibly providing a means of sequestering a portion of the tritium produced. Development of analytical methods continued with emphasis on voltammetric and spectrophotometric techniques for the in-line analysis of corrosion products such as Fe 2+ and Cr 3+ and the determination of the U 3+ /U 4+ ratio in MSBR fuel salt. Similar studies were conducted with the NaBF 4 --NaF coolant salt. Information developed during the previous operation of the CSTF has been assessed and used to formulate plans for evaluation of in-line analytical methods in future CSTF operations. Electroanalytical and spectrophotometric research suggests that an electroactive protonic species is present in molten NaBF 4 --NaF, and that this species rapidly equilibrates with a volatile proton-containing species. Data obtained from the CSTF indicated that tritium was concentrated in the volatile species. (JGB)

  14. Evaluation of the two-photon absorption characteristics of GaSb/GaAs quantum rings

    Energy Technology Data Exchange (ETDEWEB)

    Wagener, M. C.; Botha, J. R. [Department of Physics, Nelson Mandela Metropolitan University, Port Elizabeth 6031 (South Africa); Carrington, P. J. [Department of Electronic and Electrical Engineering, University College London, London (United Kingdom); Krier, A. [Department of Physics, Lancaster University, Lancaster LA1 4YB (United Kingdom)

    2014-07-28

    The optical parameters describing the sub-bandgap response of GaSb/GaAs quantum rings solar cells have been obtained from photocurrent measurements using a modulated pseudo-monochromatic light source in combination with a second, continuous photo-filling source. By controlling the charge state of the quantum rings, the photoemission cross-sections describing the two-photon sub-bandgap transitions could be determined independently. Temperature dependent photo-response measurements also revealed that the barrier for thermal hole emission from the quantum rings is significantly below the quantum ring localisation energy. The temperature dependence of the sub-bandgap photo-response of the solar cell is also described in terms of the photo- and thermal-emission characteristics of the quantum rings.

  15. Laboratory study of nitrate photolysis in Antarctic snow. I. Observed quantum yield, domain of photolysis, and secondary chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Meusinger, Carl; Johnson, Matthew S. [Department of Chemistry, University of Copenhagen, Copenhagen (Denmark); Berhanu, Tesfaye A.; Erbland, Joseph; Savarino, Joel, E-mail: jsavarino@lgge.obs.ujf-grenoble.fr [Univ. Grenoble Alpes, LGGE, F-38000 Grenoble (France); CNRS, LGGE, F-38000 Grenoble (France)

    2014-06-28

    Post-depositional processes alter nitrate concentration and nitrate isotopic composition in the top layers of snow at sites with low snow accumulation rates, such as Dome C, Antarctica. Available nitrate ice core records can provide input for studying past atmospheres and climate if such processes are understood. It has been shown that photolysis of nitrate in the snowpack plays a major role in nitrate loss and that the photolysis products have a significant influence on the local troposphere as well as on other species in the snow. Reported quantum yields for the main reaction spans orders of magnitude – apparently a result of whether nitrate is located at the air-ice interface or in the ice matrix – constituting the largest uncertainty in models of snowpack NO{sub x} emissions. Here, a laboratory study is presented that uses snow from Dome C and minimizes effects of desorption and recombination by flushing the snow during irradiation with UV light. A selection of UV filters allowed examination of the effects of the 200 and 305 nm absorption bands of nitrate. Nitrate concentration and photon flux were measured in the snow. The quantum yield for loss of nitrate was observed to decrease from 0.44 to 0.003 within what corresponds to days of UV exposure in Antarctica. The superposition of photolysis in two photochemical domains of nitrate in snow is proposed: one of photolabile nitrate, and one of buried nitrate. The difference lies in the ability of reaction products to escape the snow crystal, versus undergoing secondary (recombination) chemistry. Modeled NO{sub x} emissions may increase significantly above measured values due to the observed quantum yield in this study. The apparent quantum yield in the 200 nm band was found to be ∼1%, much lower than reported for aqueous chemistry. A companion paper presents an analysis of the change in isotopic composition of snowpack nitrate based on the same samples as in this study.

  16. Effect of quantum well position on the distortion characteristics of transistor laser

    Science.gov (United States)

    Piramasubramanian, S.; Ganesh Madhan, M.; Radha, V.; Shajithaparveen, S. M. S.; Nivetha, G.

    2018-05-01

    The effect of quantum well position on the modulation and distortion characteristics of a 1300 nm transistor laser is analyzed in this paper. Standard three level rate equations are numerically solved to study this characteristics. Modulation depth, second order harmonic and third order intermodulation distortion of the transistor laser are evaluated for different quantum well positions for a 900 MHz RF signal modulation. From the DC analysis, it is observed that optical power is maximum, when the quantum well is positioned near base-emitter interface. The threshold current of the device is found to increase with increasing the distance between the quantum well and the base-emitter junction. A maximum modulation depth of 0.81 is predicted, when the quantum well is placed at 10 nm from the base-emitter junction, under RF modulation. The magnitude of harmonic and intermodulation distortion are found to decrease with increasing current and with an increase in quantum well distance from the emitter base junction. A minimum second harmonic distortion magnitude of -25.96 dBc is predicted for quantum well position (230 nm) near to the base-collector interface for 900 MHz modulation frequency at a bias current of 20 Ibth. Similarly, a minimum third order intermodulation distortion of -38.2 dBc is obtained for the same position and similar biasing conditions.

  17. Relativistic quantum chemistry of the superheavy elements. Closed-shell element 114 as a case study

    International Nuclear Information System (INIS)

    Schwerdtfeger, Peter; Seth, Michael

    2002-01-01

    The chemistry of superheavy element 114 is reviewed. The ground state of element 114 is closed shell [112]7s 2 7p 1/2 2 and shows a distinct chemical inertness (low reactivity). This inertness makes it rather difficult to study the atom-at-a-time chemistry of 114 in the gas or liquid phase. (author)

  18. On the measurements of molecular similarity: a connection between quantum chemistry and artificial intelligence

    International Nuclear Information System (INIS)

    Carbo, R.; Calabuig, B.

    1988-01-01

    Molecular similarity measures within the quantum concept of density functions are described and analyzed. It is intended to show how artificial intelligence techniques can be used within the framework of quantum theory, in order to study and classify the molecular structures and their properties. (A.C.A.S) [pt

  19. Quantum chemistry and dynamics of the abstraction reaction of H atoms from formaldehyde

    Energy Technology Data Exchange (ETDEWEB)

    Siaï, A. [Faculté des Sciences de Tunis, Département de Physique, (LPMC), Université de Tunis El Manar, 2092 Tunis (Tunisia); Oueslati, I. [Faculté des Sciences de Tunis, Département de Physique, (LPMC), Université de Tunis El Manar, 2092 Tunis (Tunisia); Observatoire de Paris-Meudon, Sorbonne Universités, UPMC Univ Paris 06, UMR8112 du CNRS, LERMA, 5 Place Jules Janssen, 92195 Meudon cedex (France); Académie Militaire, Fondouk Jedid, 8012 Nabeul (Tunisia); Kerkeni, Boutheïna, E-mail: Boutheina.kerkeni@obspm.fr [Faculté des Sciences de Tunis, Département de Physique, (LPMC), Université de Tunis El Manar, 2092 Tunis (Tunisia); Observatoire de Paris-Meudon, Sorbonne Universités, UPMC Univ Paris 06, UMR8112 du CNRS, LERMA, 5 Place Jules Janssen, 92195 Meudon cedex (France); Institut Supérieur des Arts Multimédia de la Manouba, Université de la Manouba, 2010 la Manouba (Tunisia)

    2016-08-02

    This work reports a reduced dimensionality rate constant calculation of the H-abstraction reaction from formaldehyde. Quantum scattering calculations are performed treating explicitly the bonds being broken and formed. Geometry optimisations and frequency calculations are done at the MP2/cc-pVTZ level while energies are calculated with the CCSD(T) method. An analytical potential energy surface was developed from a relatively small number of grid points. When compared to semi-classical approaches, the quantum scattering calculations show that quantum tunnelling yields large contributions at low temperatures. At 200 K, we note a difference of about 5 orders of magnitude between transition state theory (TST) and quantum rate constants. Our predicted results show that the quantum and the CVT/SCT rate constants are in reasonable agreement with the available experiment at high temperatures, but that the last one gives better agreement to experimental results at low temperatures.

  20. Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules.

    Science.gov (United States)

    Sugisaki, Kenji; Yamamoto, Satoru; Nakazawa, Shigeaki; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji

    2016-08-18

    Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.

  1. Effects of quantum chemistry models for bound electrons on positron annihilation spectra for atoms and small molecules

    International Nuclear Information System (INIS)

    Wang Feng; Ma Xiaoguang; Selvam, Lalitha; Gribakin, Gleb; Surko, Clifford M

    2012-01-01

    The Doppler-shift spectra of the γ-rays from positron annihilation in molecules were determined by using the momentum distribution of the annihilation electron–positron pair. The effect of the positron wavefunction on spectra was analysed in a recent paper (Green et al 2012 New J. Phys. 14 035021). In this companion paper, we focus on the dominant contribution to the spectra, which arises from the momenta of the bound electrons. In particular, we use computational quantum chemistry models (Hartree–Fock with two basis sets and density functional theory (DFT)) to calculate the wavefunctions of the bound electrons. Numerical results are presented for noble gases and small molecules such as H 2 , N 2 , O 2 , CH 4 and CF 4 . The calculations reveal relatively small effects on the Doppler-shift spectra from the level of inclusion of electron correlation energy in the models. For atoms, the difference in the full-width at half-maximum of the spectra obtained using the Hartree–Fock and DFT models does not exceed 2%. For molecules the difference can be much larger, reaching 8% for some molecular orbitals. These results indicate that the predicted positron annihilation spectra for molecules are generally more sensitive to inclusion of electron correlation energies in the quantum chemistry model than the spectra for atoms are. (paper)

  2. RELATION OF Xylopia emarginata MART. POPULATION GENETIC ESTIMATIOS WITH SOIL CHEMISTRY CHARACTERISTICS

    Directory of Open Access Journals (Sweden)

    Peterson Jaeger

    2007-06-01

    Full Text Available It is known that there is a relation between the biotic and abiotic environment and that this interaction reflects in the live organisms group of a place. The interactions between genotype and environment, also already recognized, act in a anolog way, but in a difficult mensurable constatation. In this way, the current research objectifies relating soil Chemistry characteristics with the heterozygosis levels of three Xylopia emarginata Mart. subpopulations. The generic analysis results demonstrated that the subpopulation 1 differs from other ones, showing significative Wright fixation index (-0.389, while non-significative values have been found in the subpopulations 2 and 3 (-0.105 and -0.209, respectely. This difference has also been observed by the Principal Component Analysis (PCA, where the subpopulation 1 has been influencianted by the tenors of organic material (MO, alumin (Al, effective cationic change capacity (t, pH 7.0 (T and sum of hydrogen and alumin (H+Al, while the subpopulations 2 and 3 have been influenciated by pH, phosphor (P and basis saturation index (V. In the same way, the allele 2 of EST-1 and MDH-2 are inversely related to pH, P and V end the allele 1 of GDH-3, SDH-3 and GTDH-3 directly related with MO, AL, t, T and H+Al. In studied populations of Xylopia emarginata Mart. the soil chemistry characteristics affected heterozygosis levels.

  3. Microscale memory characteristics of virus-quantum dot hybrids

    Science.gov (United States)

    Portney, Nathaniel G.; Tseng, Ricky J.; Destito, Giuseppe; Strable, Erica; Yang, Yang; Manchester, Marianne; Finn, M. G.; Ozkan, Mihrimah

    2007-05-01

    An electrical multi stability effect was observed for a single layer device fabricated, comprising a hybrid virus-semiconducting quantum dot (CdSe /ZnS core/shell Qds) assembled onto icosahedral-mutant-virus template (CPMV-T184C). A substrate based bottom-up pathway was used to conjugate two different color emitting Qds for fluorescence visualization and to insert a charging/decharging factor. Pulsed wave measurements depicted distinct conductive states with repeatable and nonvolatile behavior as a functioning memory element.

  4. Radical cations in radiation chemistry of aldehydes. ESR study and quantum chemical analysis

    International Nuclear Information System (INIS)

    Belevskii, V.N.; Tyurin, D.A.; Chuvilkin, N.D.

    1998-01-01

    Quantum-chemical (MNDO-UHF) calculations of electronic, spin and energy characteristics of radical cations (RC) of ethanal, propanal, butanal, and pentanal and their distonic isomers were performed. The calculations both with 'frozen' (vertical ionization) and completely optimize geometry (adiabatic approximation) were made. It was been shown that the most positive charge and spin population are localized at O atoms and adjacent C atom as well as at aldehyde protons. The C-H bonds corresponding to those protons as well as neighboring C-O and C-C bonds are considerable weaker (longer) in radical cations as compared to their neutral precursors. That is why such reaction centers are apt to deprotonation with the formation of acyl radical as well as to α- and β-splitting (scission) which are well-known from aldehydes mass-spectra. Our calculations shown that distonic RC (products of intramolecular H-atom transfer) are more stable as compare to their classical isomers: e.g. the difference in energy ΔE = -0.95 eV, -1.2 eV, and -1.5 eV for tree distonic isomers of butanal RC as compare to classical isomer, ΔE -1.2 eV for distonic RC of ethanal. The results of calculations are effectively correlated with ESR data obtained in freonic solutions, X- and gamma-irradiated at 77 K and in liquid aldehydes, X-irradiated by using 2,4,6-tri-tert-burylnitrosobenzene (BNB) and t-BuNO (NtB) as a spin traps. (author)

  5. Role of Precursor-Conversion Chemistry in the Crystal-Phase Control of Catalytically Grown Colloidal Semiconductor Quantum Wires.

    Science.gov (United States)

    Wang, Fudong; Buhro, William E

    2017-12-26

    Crystal-phase control is one of the most challenging problems in nanowire growth. We demonstrate that, in the solution-phase catalyzed growth of colloidal cadmium telluride (CdTe) quantum wires (QWs), the crystal phase can be controlled by manipulating the reaction chemistry of the Cd precursors and tri-n-octylphosphine telluride (TOPTe) to favor the production of either a CdTe solute or Te, which consequently determines the composition and (liquid or solid) state of the Bi x Cd y Te z catalyst nanoparticles. Growth of single-phase (e.g., wurtzite) QWs is achieved only from solid catalysts (y ≪ z) that enable the solution-solid-solid growth of the QWs, whereas the liquid catalysts (y ≈ z) fulfill the solution-liquid-solid growth of the polytypic QWs. Factors that affect the precursor-conversion chemistry are systematically accounted for, which are correlated with a kinetic study of the composition and state of the catalyst nanoparticles to understand the mechanism. This work reveals the role of the precursor-reaction chemistry in the crystal-phase control of catalytically grown colloidal QWs, opening the possibility of growing phase-pure QWs of other compositions.

  6. Characteristics of quantum open systems: free random variables approach

    International Nuclear Information System (INIS)

    Gudowska-Nowak, E.; Papp, G.; Brickmann, J.

    1998-01-01

    Random Matrix Theory provides an interesting tool for modelling a number of phenomena where noises (fluctuations) play a prominent role. Various applications range from the theory of mesoscopic systems in nuclear and atomic physics to biophysical models, like Hopfield-type models of neural networks and protein folding. Random Matrix Theory is also used to study dissipative systems with broken time-reversal invariance providing a setup for analysis of dynamic processes in condensed, disordered media. In the paper we use the Random Matrix Theory (RMT) within the formalism of Free Random Variables (alias Blue's functions), which allows to characterize spectral properties of non-Hermitean ''Hamiltonians''. The relevance of using the Blue's function method is discussed in connection with application of non-Hermitean operators in various problems of physical chemistry. (author)

  7. Low temperature synthesis of silicon quantum dots with plasma chemistry control in dual frequency non-thermal plasmas.

    Science.gov (United States)

    Sahu, Bibhuti Bhusan; Yin, Yongyi; Han, Jeon Geon; Shiratani, Masaharu

    2016-06-21

    The advanced materials process by non-thermal plasmas with a high plasma density allows the synthesis of small-to-big sized Si quantum dots by combining low-temperature deposition with superior crystalline quality in the background of an amorphous hydrogenated silicon nitride matrix. Here, we make quantum dot thin films in a reactive mixture of ammonia/silane/hydrogen utilizing dual-frequency capacitively coupled plasmas with high atomic hydrogen and nitrogen radical densities. Systematic data analysis using different film and plasma characterization tools reveals that the quantum dots with different sizes exhibit size dependent film properties, which are sensitively dependent on plasma characteristics. These films exhibit intense photoluminescence in the visible range with violet to orange colors and with narrow to broad widths (∼0.3-0.9 eV). The observed luminescence behavior can come from the quantum confinement effect, quasi-direct band-to-band recombination, and variation of atomic hydrogen and nitrogen radicals in the film growth network. The high luminescence yields in the visible range of the spectrum and size-tunable low-temperature synthesis with plasma and radical control make these quantum dot films good candidates for light emitting applications.

  8. What History Tells Us about the Distinct Nature of Chemistry.

    Science.gov (United States)

    Chang, Hasok

    2017-11-01

    Attention to the history of chemistry can help us recognise the characteristics of chemistry that have helped to maintain it as a separate scientific discipline with a unique identity. Three such features are highlighted in this paper. First, chemistry has maintained a distinct type of theoretical thinking, independent from that of physics even in the era of quantum chemistry. Second, chemical research has always been shaped by its ineliminable practical relevance and usefulness. Third, the lived experience of chemistry, spanning the laboratory, the classroom and everyday life, is distinctive in its multidimensional sensuousness. Furthermore, I argue that the combination of these three features makes chemistry an exemplary science.

  9. Role of engine age and lubricant chemistry on the characteristics of EGR soot

    Science.gov (United States)

    Adeniran, Olusanmi Adeniji

    Exhaust products of Diesel Engines serves as an environmental hazard, and to curtail this problem a Tier 3 emission standard was introduced which involves change in engine designs and introduction of EGR systems in Diesel engines. EGR systems, however has the challenge of generating soot which are abrasive and are major causes of wear in Diesel engines. This work has studied the characteristics of EGR soot formed in different range of engine age and in different lubricant chemistries of Mineral and Synthetic based diesel Oils. It is found that lubricant degradation is encouraged by less efficient combustion as engine age increases, and these are precursors to formation of crystalline and amorphous particles that are causes of wear in Diesel Engines. It is found that soot from new engine is dominated by calcium based crystals which are from calcium sulfonate detergent, which reduces formation of second phase particles that can be abrasive. Diversity and peak intensity is seen to increase in soot samples as engine age increases. This understanding of second phase particles formed in engines across age ranges can help in the durability development of engine, improvement of Oil formulation for EGR engines, and in development of chemistries for after-treatment Oil solutions that can combat formation of abrasive particles in Oils.

  10. Quantum tunneling observed without its characteristic large kinetic isotope effects.

    Science.gov (United States)

    Hama, Tetsuya; Ueta, Hirokazu; Kouchi, Akira; Watanabe, Naoki

    2015-06-16

    Classical transition-state theory is fundamental to describing chemical kinetics; however, quantum tunneling is also important in explaining the unexpectedly large reaction efficiencies observed in many chemical systems. Tunneling is often indicated by anomalously large kinetic isotope effects (KIEs), because a particle's ability to tunnel decreases significantly with its increasing mass. Here we experimentally demonstrate that cold hydrogen (H) and deuterium (D) atoms can add to solid benzene by tunneling; however, the observed H/D KIE was very small (1-1.5) despite the large intrinsic H/D KIE of tunneling (≳ 100). This strong reduction is due to the chemical kinetics being controlled not by tunneling but by the surface diffusion of the H/D atoms, a process not greatly affected by the isotope type. Because tunneling need not be accompanied by a large KIE in surface and interfacial chemical systems, it might be overlooked in other systems such as aerosols or enzymes. Our results suggest that surface tunneling reactions on interstellar dust may contribute to the deuteration of interstellar aromatic and aliphatic hydrocarbons, which could represent a major source of the deuterium enrichment observed in carbonaceous meteorites and interplanetary dust particles. These findings could improve our understanding of interstellar physicochemical processes, including those during the formation of the solar system.

  11. Improvement of light-current characteristic linearity in a quantum well laser with asymmetric barriers

    DEFF Research Database (Denmark)

    Zubov, F. I.; Zhukov, A. E.; Shernyakov, Yu M.

    2014-01-01

    The effect of asymmetric barriers on the light-current characteristic (LCC) of a quantum well laser was studied theoretically and experimentally. It is shown that the utilization of asymmetric barriers in a waveguide prevents the nonlinearity of LCC and, consequently, allows rising of the maximum...

  12. Teaching Introductory Quantum Physics and Chemistry: Caveats from the History of Science and Science Teaching to the Training of Modern Chemists

    Science.gov (United States)

    Greca, Ileana M.; Freire, Olival, Jr.

    2014-01-01

    Finding the best ways to introduce quantum physics to undergraduate students in all scientific areas, in particular for chemistry students, is a pressing, but hardly a simple task. In this paper, we discuss the relevance of taking into account lessons from the history of the discipline and the ongoing controversy over its interpretations and…

  13. Infrared and Raman spectroscopy and quantum chemistry calculation studies of C-H...O hydrogen bondings and thermal behavior of biodegradable polyhydroxyalkanoate

    Czech Academy of Sciences Publication Activity Database

    Sato, H.; Dybal, Jiří; Murakami, R.; Noda, I.; Ozaki, Y.

    744-747, - (2005), s. 35-46 ISSN 0022-2860 R&D Projects: GA AV ČR IAA4050208 Keywords : infrared and Raman spectroscopy * quantum chemical calculation * C-H...O hydrogen bonding Subject RIV: CD - Macromolecular Chemistry Impact factor: 1.440, year: 2005

  14. Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

    Science.gov (United States)

    Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

    2017-10-01

    A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

  15. Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics Simulations

    Science.gov (United States)

    Jaffe, Richard; Han, Jie; Matsuda, Tsunetoshi; Yoon, Do; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    Confirmations of 2,4-dihydroxypentane (DHP), a model molecule for poly(vinyl alcohol), have been studied by quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. QC calculations at the 6-311G MP2 level show the meso tt conformer to be lowest in energy followed by the racemic tg, due to intramolecular hydrogen bond between the hydroxy groups. The Dreiding force field has been modified to reproduce the QC conformer energies for DHP. MD simulations using this force field have been carried out for DHP molecules in the gas phase, melt, and CHCl3 and water solutions. Extensive intramolecular hydrogen bonding is observed for the gas phase and CHCl3 solution, but not for the melt or aqueous solution, Such a condensed phase effect due to intermolecular interactions results in a drastic change in chain conformations, in agreement with experiments.

  16. Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

    International Nuclear Information System (INIS)

    Ito, Yuki; Jung, Changho; Luo, Yi; Koyama, Michihisa; Endou, Akira; Kubo, Momoji; Imamura, Akira; Miyamoto, Akira

    2006-01-01

    Recently, we have developed a new tight-binding quantum chemical molecular dynamics program 'Colors' for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO 2 (111) support. Significant electron transfer from the Pt particle to the CeO 2 (111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO 2 surface is a main reason for the strong interaction of the Pt particle and CeO 2 (111) support

  17. Picture this: The value of multiple visual representations for student learning of quantum concepts in general chemistry

    Science.gov (United States)

    Allen, Emily Christine

    Mental models for scientific learning are often defined as, "cognitive tools situated between experiments and theories" (Duschl & Grandy, 2012). In learning, these cognitive tools are used to not only take in new information, but to help problem solve in new contexts. Nancy Nersessian (2008) describes a mental model as being "[loosely] characterized as a representation of a system with interactive parts with representations of those interactions. Models can be qualitative, quantitative, and/or simulative (mental, physical, computational)" (p. 63). If conceptual parts used by the students in science education are inaccurate, then the resulting model will not be useful. Students in college general chemistry courses are presented with multiple abstract topics and often struggle to fit these parts into complete models. This is especially true for topics that are founded on quantum concepts, such as atomic structure and molecular bonding taught in college general chemistry. The objectives of this study were focused on how students use visual tools introduced during instruction to reason with atomic and molecular structure, what misconceptions may be associated with these visual tools, and how visual modeling skills may be taught to support students' use of visual tools for reasoning. The research questions for this study follow from Gilbert's (2008) theory that experts use multiple representations when reasoning and modeling a system, and Kozma and Russell's (2005) theory of representational competence levels. This study finds that as students developed greater command of their understanding of abstract quantum concepts, they spontaneously provided additional representations to describe their more sophisticated models of atomic and molecular structure during interviews. This suggests that when visual modeling with multiple representations is taught, along with the limitations of the representations, it can assist students in the development of models for reasoning about

  18. Large-scale calculations of solid oxide fuel cell cermet anode by tight-binding quantum chemistry method

    International Nuclear Information System (INIS)

    Koyama, Michihisa; Kubo, Momoji; Miyamoto, Akira

    2005-01-01

    Improvement of anode characteristics of solid oxide fuel cells is important for the better cell performance and especially the direct use of hydrocarbons. A mixture of ceramics and metal is generally used as anode, and different combinations of ceramics and metals lead to different electrode characteristics. We performed large-scale calculations to investigate the characteristics of Ni/CeO 2 and Cu/CeO 2 anodes at the electronic level using our tight-binding quantum chemical molecular dynamics program. Charge distribution analysis clarified the electron transfer from metal to oxide in both anodes. The calculations of density of states clarified different contributions of Ni and Cu orbitals to the energy levels at around Fermi level in each cermet. Based on the obtained results, we made considerations to explain different characteristics of both cermet anodes. The effectiveness of our approach for the investigation of complex cermet system was proved

  19. The Variation Theorem Applied to H-2+: A Simple Quantum Chemistry Computer Project

    Science.gov (United States)

    Robiette, Alan G.

    1975-01-01

    Describes a student project which requires limited knowledge of Fortran and only minimal computing resources. The results illustrate such important principles of quantum mechanics as the variation theorem and the virial theorem. Presents sample calculations and the subprogram for energy calculations. (GS)

  20. Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed- and open-shell nuclei

    International Nuclear Information System (INIS)

    Piecuch, Piotr; Wloch, Marta; Gour, Jeffrey R.; Dean, David J.; Papenbrock, Thomas; Hjorth-Jensen, Morten

    2005-01-01

    We review basic elements of the single-reference coupled-cluster theory and discuss large scale ab initio calculations of ground and excited states of 15O, 16O, and 17O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we obtain the converged results for 16O and promising preliminary results for 15O and 17O at the level of two-body interactions. The calculated properties other than energies include matter density, charge radius, and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to 7 or 8 major oscillator shells, for which non-truncated shell-model calculations for nuclei with A = 15 17 active particles are presently not possible. We argue that the use of coupled-cluster methods and computer algorithms developed by quantum chemists to calculate properties of nuclei is an important step toward the development of accurate and affordable many-body theories that cross the boundaries of various physical sciences

  1. Comparison of the signal-to-noise characteristics of quantum versus thermal ghost imaging

    International Nuclear Information System (INIS)

    O'Sullivan, Malcolm N.; Chan, Kam Wai Clifford; Boyd, Robert W.

    2010-01-01

    We present a theoretical comparison of the signal-to-noise characteristics of quantum versus thermal ghost imaging. We first calculate the signal-to-noise ratio of each process in terms of its controllable experimental conditions. We show that a key distinction is that a thermal ghost image always resides on top of a large background; the fluctuations in this background constitutes an intrinsic noise source for thermal ghost imaging. In contrast, there is a negligible intrinsic background to a quantum ghost image. However, for practical reasons involving achievable illumination levels, acquisition times for thermal ghost images are often much shorter than those for quantum ghost images. We provide quantitative predictions for the conditions under which each process provides superior performance. Our conclusion is that each process can provide useful functionality, although under complementary conditions.

  2. Yb-based heavy fermion compounds and field tuned quantum chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Mun, Eundeok [Iowa State Univ., Ames, IA (United States)

    2010-01-01

    The motivation of this dissertation was to advance the study of Yb-based heavy fermion (HF) compounds especially ones related to quantum phase transitions. One of the topics of this work was the investigation of the interaction between the Kondo and crystalline electric field (CEF) energy scales in Yb-based HF systems by means of thermoelectric power (TEP) measurements. In these systems, the Kondo interaction and CEF excitations generally give rise to large anomalies such as maxima in ρ(T) and as minima in S(T). The TEP data were use to determine the evolution of Kondo and CEF energy scales upon varying transition metals for YbT2Zn20 (T = Fe, Ru, Os, Ir, Rh, and Co) compounds and applying magnetic fields for YbAgGe and YbPtBi. For YbT2Zn20 and YbPtBi, the Kondo and CEF energy scales could not be well separated in S(T), presumably because of small CEF level splittings. A similar effect was observed for the magnetic contribution to the resistivity. For YbAgGe, S(T) has been successfully applied to determine the Kondo and CEF energy scales due to the clear separation between the ground state and thermally excited CEF states. The Kondo temperature, TK, inferred from the local maximum in S(T), remains finite as magnetic field increases up to 140 kOe. In this dissertation we have examined the heavy quasi-particle behavior, found near the field tuned AFM quantum critical point (QCP), with YbAgGe and YbPtBi. Although the observed nFL behaviors in the vicinity of the QCP are different between YbAgGe and YbPtBi, the constructed H-T phase diagram including the two crossovers are similar. For both YbAgGe and YbPtBi, the details of the quantum criticality turn out to be complicated. We expect that YbPtBi will provide an additional example of field tuned quantum criticality, but clearly there are further experimental investigations left and more ideas needed to understand the basic physics of field-induced quantum

  3. I-V characteristic of electronic transport through a quantum dot chain: The role of antiresonance

    International Nuclear Information System (INIS)

    Liu Yu; Zheng Yisong; Gong Weijiang; Lue Tianquan

    2006-01-01

    The I-V spectrum of electronic transport through a quantum dot chain is calculated by means of the nonequilibrium Green function technique. In such a system, two arbitrary quantum dots are connected with two electron reservoirs through leads. When the dot-lead coupling is very weak, a series of discrete resonant peaks in electron transmission function cause staircase-like I-V characteristic. On the contrary, in the relatively strong dot-lead coupling regime, stairs in the I-V spectrum due to resonance vanish. However, when there are some dangling quantum dots in the chain outside two leads, the antiresonance which corresponds to the zero points of electron transmission function brings about novel staircase characteristic in the I-V spectrum. Moreover, two features in the I-V spectrum arising from the antiresonance are pointed out, which are significant for possible device applications. One is the multiple negative differential conductance regions, and another is regarding to create a highly spin-polarized current through the quantum dot chain by the interplay of the resonance and antiresonance. Finally, we focus on the role that the many-body effect plays on the antiresonance. Our result is that the antiresonance remains when the electron interaction is considered to the second order approximation

  4. Wavelength characteristics of chirped quantum dot superluminescent diodes for broad spectrum

    Energy Technology Data Exchange (ETDEWEB)

    Bae, Hyung-Chul; Park, Hong-Lee [Yonsei University, Seoul (Korea, Republic of); You, Young-Chae [Sungkyunkwan University, Suwon (Korea, Republic of); Han, Il-Ki [Korea Institute of Science and Technology, Seoul (Korea, Republic of)

    2006-04-15

    A chirped InAs quantum dot superluminescent diode both with and without a In{sub 0.15}Ga{sub 0.85}As cap layer was fabricated for a broad-band spectrum. This study shows that the cap layer reduces strain and operates as a carrier capturer and that carriers excited by lattice heating also affect the radiative recombination in the quantum dots (QDs) as well as the cap layer through the characteristic temperature (T{sub 0}). In addition, by surveying peaks of each QD layers, the characteristics of carriers in QDs, such as band-filling effect and the thermal effect, were analyzed, in QDs, and a more effective method for creating a wider spectrum is proposed.

  5. Physical chemistry and microscopic characteristics of matured beef peccary (Tayassu tajacu

    Directory of Open Access Journals (Sweden)

    Hugo Rangel Fernandes

    2015-06-01

    Full Text Available ABSTRACT. Fernandes H.R., Oliveira L.C., Ribeiro S.C.A. & Lourenço L.F.H. [Physical chemistry and microscopic characteristics of matured beef peccary (Tayassu tajacu.] Características físicas e microscópicas da carne maturada de caititu (Tayassu tajacu. Revista Brasileira de Medicina Veterinária, 37(2:167-172, 2015. Universidade do Estado do Pará, Travessa Enéas Pinheiro, 2626, Marco, Belém, PA 66113-200, Brasil. Email: suziar@yahoo.com The objective of this article was to analyze the physical and microscopic matured beef peccary. Were performed analyses of shear force, water holding capacity, weight loss by cooking and scanning electron microscopy in matured beef. The matured beef presented values of shear force between 3.76 and 5.26 %, water activity between 0,96 to 0,98 and weight loss by cooking between 19,46 and 21,17%. Therefore, it was found that the matured beef peccary, were considered soft according to analysis of shear force. The matured beef at 0ºC for 12 days was considered the best product for having less weight loss by cooking and softness according to analysis of shear force and scanning electron microscopy.

  6. Macroinvertebrate abundance, water chemistry, and wetland characteristics affect use of wetlands by avian species in Maine

    Science.gov (United States)

    Longcore, J.R.; McAuley, D.G.; Pendelton, G.W.; Bennatti, C.R.; Mingo, T.M.; Stromborg, K.L.

    2006-01-01

    Our objective was to determine use by avian species (e.g., piscivores, marsh birds, waterfowl, selected passerines) of 29 wetlands in areas with low (chemistry, basin characteristics, and avian use of different wetland types. Shallow, beaver (Castor canadensis)-created wetlands with the highest phosphorus levels and abundant and varied macrophyte assemblages supported greater densities of macroinvertebrates and numbers of duck broods (88.3% of all broods) in contrast to deep, glacial type wetlands with sparse vegetation and lower invertebrate densities that supported fewer broods (11.7%). Low pH may have affected some acid-intolerant invertebrate taxa (i.e., Ephemeroptera), but high mean numbers of Insecta per wetland were recorded from wetlands with a pH of 5.51. Other Classes and Orders of invertebrates were more abundant on wetlands with pH > 5.51. All years combined use of wetlands by broods was greater on wetlands with pH ≤ 5.51 (77.4%) in contract to wetlands with pH > 5.51 that supported 21.8% of the broods. High mean brood density was associated with mean number of Insecta per wetland. For lentic wetlands created by beaver, those habitats contained vegetative structure and nutrients necessary to provide cover to support invertebrate populations that are prey of omnivore and insectivore species. The fishless status of a few wetlands may have affected use by some waterfowl species and obligate piscivores.

  7. Solid-state quantum chemistry and materials science: Solid compounds of the d and f elements

    International Nuclear Information System (INIS)

    Gubanov, V.A.

    1989-01-01

    Methods have been developed for calculating electron structures for solid compounds of d and f elements and for simulating physicochemical properties of materials based on them. Cluster and band calculations are considered for refractory compounds of d metals formed with light elements. There are bond and property regularities in doping by meals and metalloids, and defects and impurities have certain effects, where studies have been made on the electron structures for disordered phases and solid solutions in relation to sublattice compositions. Quantum-chemical simulation methods have been developed for optically active and fluorescent materials based on d and f metal oxides, fluorides, and chalcogenides, and compositions have been proposed for new optically active composites and protective coatings. New approaches have been defined to the magnetic parameters of metals, alloys, and compounds; these can be applied in simulating new magnetic materials. Calculations are given on energy spectra for high-temperature oxide superconductors. There is interesting scope for quantum-chemical methods in application to many topics in materials science

  8. Aquatic Chemistry

    International Nuclear Information System (INIS)

    Kim, Dong Yeun; Kim, Oh Sik; Kim, Chang Guk; Park, Cheong Gil; Lee, Gwi Hyeon; Lee, Cheol Hui

    1987-07-01

    This book deals aquatic chemistry, which treats water and environment, chemical kinetics, chemical balance like dynamical characteristic, and thermodynamics, acid-base chemistry such as summary, definition, kinetics, and PH design for mixture of acid-base chemistry, complex chemistry with definition, and kinetics, precipitation and dissolution on summary, kinetics of precipitation and dissolution, and balance design oxidation and resolution with summary, balance of oxidation and resolution.

  9. Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol

    Science.gov (United States)

    Lounnas, Valère; Wedler, Henry B.; Newman, Timothy; Schaftenaar, Gijs; Harrison, Jason G.; Nepomuceno, Gabriella; Pemberton, Ryan; Tantillo, Dean J.; Vriend, Gert

    2014-11-01

    In molecular sciences, articles tend to revolve around 2D representations of 3D molecules, and sighted scientists often resort to 3D virtual reality software to study these molecules in detail. Blind and visually impaired (BVI) molecular scientists have access to a series of audio devices that can help them read the text in articles and work with computers. Reading articles published in this journal, though, is nearly impossible for them because they need to generate mental 3D images of molecules, but the article-reading software cannot do that for them. We have previously designed AsteriX, a web server that fully automatically decomposes articles, detects 2D plots of low molecular weight molecules, removes meta data and annotations from these plots, and converts them into 3D atomic coordinates. AsteriX-BVI goes one step further and converts the 3D representation into a 3D printable, haptic-enhanced format that includes Braille annotations. These Braille-annotated physical 3D models allow BVI scientists to generate a complete mental model of the molecule. AsteriX-BVI uses Molden to convert the meta data of quantum chemistry experiments into BVI friendly formats so that the entire line of scientific information that sighted people take for granted—from published articles, via printed results of computational chemistry experiments, to 3D models—is now available to BVI scientists too. The possibilities offered by AsteriX-BVI are illustrated by a project on the isomerization of a sterol, executed by the blind co-author of this article (HBW).

  10. Spectral methods in chemistry and physics applications to kinetic theory and quantum mechanics

    CERN Document Server

    Shizgal, Bernard

    2015-01-01

    This book is a pedagogical presentation of the application of spectral and pseudospectral methods to kinetic theory and quantum mechanics. There are additional applications to astrophysics, engineering, biology and many other fields. The main objective of this book is to provide the basic concepts to enable the use of spectral and pseudospectral methods to solve problems in diverse fields of interest and to a wide audience. While spectral methods are generally based on Fourier Series or Chebychev polynomials, non-classical polynomials and associated quadratures are used for many of the applications presented in the book. Fourier series methods are summarized with a discussion of the resolution of the Gibbs phenomenon. Classical and non-classical quadratures are used for the evaluation of integrals in reaction dynamics including nuclear fusion, radial integrals in density functional theory, in elastic scattering theory and other applications. The subject matter includes the calculation of transport coefficient...

  11. Polarizabilities of Ba and Ba2: Comparison of molecular beam experiments with relativistic quantum chemistry

    International Nuclear Information System (INIS)

    Schaefer, Sascha; Mehring, Max; Schaefer, Rolf; Schwerdtfeger, Peter

    2007-01-01

    The dielectric response to an inhomogeneous electric field has been investigated for Ba and Ba 2 within a molecular beam experiment. The ratio of the polarizabilities per atom of Ba 2 and Ba is determined to be 1.30±0.13. The experimental result is compared to a high level ab initio quantum chemical coupled cluster calculation with an energy-consistent scalar relativistic small-core pseudopotential for Ba. For the barium atom a polarizability of 40.82 A 3 is obtained and the isotropic value of the polarizability calculated for Ba 2 is 97.88 A 3 , which is in good agreement with the experimental results, demonstrating that a quantitative understanding of the interaction between two closed-shell heavy element metal atoms has been achieved

  12. High-throughput quantum chemistry and virtual screening for OLED material components

    Science.gov (United States)

    Halls, Mathew D.; Giesen, David J.; Hughes, Thomas F.; Goldberg, Alexander; Cao, Yixiang

    2013-09-01

    Computational structure enumeration, analysis using an automated simulation workflow and filtering of large chemical structure libraries to identify lead systems, has become a central paradigm in drug discovery research. Transferring this paradigm to challenges in materials science is now possible due to advances in the speed of computational resources and the efficiency and stability of chemical simulation packages. State-of-the-art software tools that have been developed for drug discovery can be applied to efficiently explore the chemical design space to identify solutions for problems such as organic light-emitting diode material components. In this work, virtual screening for OLED materials based on intrinsic quantum mechanical properties is illustrated. Also, a new approach to more reliably identify candidate systems is introduced that is based on the chemical reaction energetics of defect pathways for OLED materials.

  13. The exposure of bacteria to CdTe-core quantum dots: the importance of surface chemistry on cytotoxicity

    Energy Technology Data Exchange (ETDEWEB)

    Schneider, Raphael [DCPR, Departement de Chimie Physique de Reactions, Nancy Universite, CNRS, 1 rue Grandville, BP 20451, F-54001 Nancy (France); Wolpert, Cecile; Guilloteau, Helene; Lambert, Jacques; Merlin, Christophe [LCPME, Laboratoire de Chimie Physique et Microbiologie pour l' Environnement, Nancy-Universite, CNRS, 405 rue de Vandoeuvre, F-54600 Villers-les-Nancy (France); Balan, Lavinia [DPG, Departement de Photochimie Generale, UMR CNRS 7525, Universite de Haute Alsace, ENSCMu, 3 rue Alfred Werner, F-68093 Mulhouse (France)], E-mail: Christophe.Merlin@pharma.uhp-nancy.fr

    2009-06-03

    A series of water-soluble CdTe-core quantum dots (QDs) with diameters below 5.0 nm and functionalized at their surface with polar ligands such as thioglycolic acid (TGA) or the tripeptide glutathione (GSH) were synthesized and characterized by UV-vis absorption spectroscopy, their photoluminescence measurements, atomic force microscopy (AFM) and transmission electron microscopy (TEM). Because cell elongations and growth inhibitions were observed during labeling experiments, the cytotoxicity of CdTe-core QDs was investigated. Using growth inhibition tests combining different bacterial strains with different CdTe-core QDs, it was possible to demonstrate that the cytotoxicity of QDs towards bacteria depends on exposure concentrations, surface chemistry and coating, and that it varied with the strain considered. Growth inhibition tests carried out with heavy-metal-resistant bacteria, as well as ICP-AES analyses of cadmium species released by CdTe-TGA QDs, demonstrated that the leakage of Cd{sup 2+} is not the main source of QD toxicity. Our study suggests that QD cytotoxicity is rather due to the formation of TeO{sub 2} and probably the existence of CdO formed by surface oxidation. In this respect, QDs possessing a CdO shell appeared very toxic.

  14. Characteristics and instabilities of mode-locked quantum-dot diode lasers.

    Science.gov (United States)

    Li, Yan; Lester, Luke F; Chang, Derek; Langrock, Carsten; Fejer, M M; Kane, Daniel J

    2013-04-08

    Current pulse measurement methods have proven inadequate to fully understand the characteristics of passively mode-locked quantum-dot diode lasers. These devices are very difficult to characterize because of their low peak powers, high bandwidth, large time-bandwidth product, and large timing jitter. In this paper, we discuss the origin for the inadequacies of current pulse measurement techniques while presenting new ways of examining frequency-resolved optical gating (FROG) data to provide insight into the operation of these devices. Under the assumptions of a partial coherence model for the pulsed laser, it is shown that simultaneous time-frequency characterization is a necessary and sufficient condition for characterization of mode-locking. Full pulse characterization of quantum dot passively mode-locked lasers (QD MLLs) was done using FROG in a collinear configuration using an aperiodically poled lithium niobate waveguide-based FROG pulse measurement system.

  15. Optical and electrical characteristics of GaAs/InGaAs quantum-well device

    International Nuclear Information System (INIS)

    Hsu, K.C.; Ho, C.H.; Lin, Y.S.; Wu, Y.H.; Hsu, R.T.; Huang, K.W.

    2009-01-01

    A GaAs/InGaAs quantum-well structure was grown by low-pressure metalorganic chemical vapor deposition (LP-MOCVD). The quantum well was graded from 25% to 15% indium (from the bottom to the top of the channel). Hall measurements were made to characterize the concentration and mobility of the two-dimensional electron gas (2DEG). The temperature-dependent photoluminescence (PL) and photoreflectance (PR) spectra of the structure of interest were obtained. Various intersuband features were observed in the PR spectra. Furthermore, a 1.5 μm gate-length high-electron mobility transistor (HEMT), fabricated on these layers, had an extrinsic transconductance of 127 mS/mm. The optical and electrical characteristics were determined simultaneously

  16. The formation mechanisms and optical characteristics of GaSb quantum rings

    International Nuclear Information System (INIS)

    Lin, Wei-Hsun; Pao, Chun-Wei; Wang, Kai-Wei; Liao, Yu-An; Lin, Shih-Yen

    2013-01-01

    The growth mechanisms and optical characteristics of GaSb quantum rings (QRs) are investigated. Although As-for-Sb exchange is the mechanism responsible for the dot-to-ring transition, significant height difference between GaSb quantum dots (QDs) and QRs in a dot/ring mixture sample suggests that the dot-to-ring transition is not a spontaneous procedure. Instead, it is a rapid transition procedure as long as it initiates. A model is established to explain this phenomenon. Larger ring inner diameters and heights of the sample with longer post Sb soaking time suggest that As-for-Sb exchange takes places in both vertical and lateral directions. The decreasing ring densities, enlarged ring inner/outer diameters and eventually flat GaSb surfaces observed with increasing growth temperatures are resulted from enhanced adatom migration and As-for-Sb exchange with increasing growth temperatures

  17. Ab initio quantum chemistry in parallel-portable tools and applications

    International Nuclear Information System (INIS)

    Harrison, R.J.; Shepard, R.; Kendall, R.A.

    1991-01-01

    In common with many of the computational sciences, ab initio chemistry faces computational constraints to which a partial solution is offered by the prospect of highly parallel computers. Ab initio codes are large and complex (O(10 5 ) lines of FORTRAN), representing a significant investment of communal effort. The often conflicting requirements of portability and efficiency have been successfully resolved on vector computers by reliance on matrix oriented kernels. This proves inadequate even upon closely-coupled shared-memory parallel machines. We examine the algorithms employed during a typical sequence of calculations. Then we investigate how efficient portable parallel implementations may be derived, including the complex multi-reference singles and doubles configuration interaction algorithm. A portable toolkit, modeled after the Intel iPSC and the ANL-ACRF PARMACS, is developed, using shared memory and TCP/IP sockets. The toolkit is used as an initial platform for programs portable between LANS, Crays and true distributed-memory MIMD machines. Timings are presented. 53 refs., 4 tabs

  18. RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium.

    Directory of Open Access Journals (Sweden)

    José Diogo L Dutra

    Full Text Available The RM1 model for the lanthanides is parameterized for complexes of the trications of lanthanum, cerium, and praseodymium. The semiempirical quantum chemical model core stands for the [Xe]4fn electronic configuration, with n =0,1,2 for La(III, Ce(III, and Pr(III, respectively. In addition, the valence shell is described by three electrons in a set of 5d, 6s, and 6p orbitals. Results indicate that the present model is more accurate than the previous sparkle models, although these are still very good methods provided the ligands only possess oxygen or nitrogen atoms directly coordinated to the lanthanide ion. For all other different types of coordination, the present RM1 model for the lanthanides is much superior and must definitely be used. Overall, the accuracy of the model is of the order of 0.07Å for La(III and Pr(III, and 0.08Å for Ce(III for lanthanide-ligand atom distances which lie mostly around the 2.3Å to 2.6Å interval, implying an error around 3% only.

  19. Aggregation and growth of ZnO quantum dots prepared from sol-gel chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Santilli, C.V.; Pulcinelli, S.H.; Caetano, B.L. [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), Araraquara, SP (Brazil); Briois, V.B [Synchrotron SOLEIL, Saint-Aubin (France)

    2016-07-01

    Full text: Herein we discuss in depth the mechanisms of growth control of ZnO quantum dots (Q-dot) prepared from the zinc oxy-acetate ethanolic solution by the addition of LiOH. Through in situ monitoring of Q-dot radii and of aggregation index calculated from UV-Vis absorption spectra and small-angle X-ray scattering (SAXS) the aggregation and growth of ZnO nanocrystal was well described from two kinetic models: during the first step (t< 50 min) the structural evolution is controlled by the coalescence caused by the oriented attachment between the nanocrystal aggregates while at the advanced time (t> 50 min) the Q-dot coarsening follows the Ostwald ripening (OR) mechanism. From the higher oriented attachment efficiency observed here as compared with early reported synthesis using NaOH and KOH, we propose an universal mechanism to control coalescence and coarsening of ZnO nanocrystal provided from the shield caused by the adsorption of the alkali cation. From X-ray diffraction and transmission electron microscopy results we demonstrate that this mechanism is also useful to prepare Q-dot powders with controlled size. (author)

  20. Quantum

    CERN Document Server

    Al-Khalili, Jim

    2003-01-01

    In this lively look at quantum science, a physicist takes you on an entertaining and enlightening journey through the basics of subatomic physics. Along the way, he examines the paradox of quantum mechanics--beautifully mathematical in theory but confoundingly unpredictable in the real world. Marvel at the Dual Slit experiment as a tiny atom passes through two separate openings at the same time. Ponder the peculiar communication of quantum particles, which can remain in touch no matter how far apart. Join the genius jewel thief as he carries out a quantum measurement on a diamond without ever touching the object in question. Baffle yourself with the bizzareness of quantum tunneling, the equivalent of traveling partway up a hill, only to disappear then reappear traveling down the opposite side. With its clean, colorful layout and conversational tone, this text will hook you into the conundrum that is quantum mechanics.

  1. Photovoltaic and impedance characteristics of modified SILAR grown CdS quantum dot sensitized solar cell

    International Nuclear Information System (INIS)

    Fatehmulla, Amanullah; Farooq, W. A.; Aslam, M.; Atif, M.; Ali, S.M.; Al-Dhafir, A. M.; Yakuphanoglu, F.; Yahia, I.S.

    2014-01-01

    Cadmium Sulphide (CdS) quantum dots (QDs) were deposited on nanostructured TiO 2 film using a modified Successive Ionic Layer Adsorption and Reaction (SILAR) method. Nanostructured TiO 2 on FTO glass and Platinum on FTO are used as photoelectrode and Counter electrode respectively. High resolution Transmission Electron Microscopy (HRT EM) image revealed CdS QDs adsorbed on nanostructured TiO 2 . The photovoltaic characteristics and impedance spectroscopy properties of CdS quantum dot sensitized solar cell (QDSSC) were analyzed under air mass 1.5 illuminations. At the SILAR adsorption time of 2 min (10 cycles), the QDSSC measured a short circuit current density of 2 mA/cm 2 and an open circuit voltage of 0.45 V under air mass 1.5. In a widespread frequency range, the capacitance – voltage, the conductance – voltage, the series resistance - voltage measurements were carried out for the QDSSC applications. A conduct of positive to negative capacitance was observed from the measured characteristics of capacitance - voltage which is attributed to the injection of electrons from FTO electrode into TiO 2 . Key words: Nanostructured TiO 2 , CdS QDSSC, SILAR method, photovoltaic measurements, impedance characteristic

  2. Information carriers and (reading them through) information theory in quantum chemistry.

    Science.gov (United States)

    Geerlings, Paul; Borgoo, Alex

    2011-01-21

    This Perspective discusses the reduction of the electronic wave function via the second-order reduced density matrix to the electron density ρ(r), which is the key ingredient in density functional theory (DFT) as a basic carrier of information. Simplifying further, the 1-normalized density function turns out to contain essentially the same information as ρ(r) and is even of preferred use as an information carrier when discussing the periodic properties along Mendeleev's table where essentially the valence electrons are at stake. The Kullback-Leibler information deficiency turns out to be the most interesting choice to obtain information on the differences in ρ(r) or σ(r) between two systems. To put it otherwise: when looking for the construction of a functional F(AB) = F[ζ(A)(r),ζ(B)(r)] for extracting differences in information from an information carrier ζ(r) (i.e. ρ(r), σ(r)) for two systems A and B the Kullback-Leibler information measure ΔS is a particularly adequate choice. Examples are given, varying from atoms, to molecules and molecular interactions. Quantum similarity of atoms indicates that the shape function based KL information deficiency is the most appropriate tool to retrieve periodicity in the Periodic Table. The dissimilarity of enantiomers for which different information measures are presented at global and local (i.e. molecular and atomic) level leads to an extension of Mezey's holographic density theorem and shows numerical evidence that in a chiral molecule the whole molecule is pervaded by chirality. Finally Kullback-Leibler information profiles are discussed for intra- and intermolecular proton transfer reactions and a simple S(N)2 reaction indicating that the theoretical information profile can be used as a companion to the energy based Hammond postulate to discuss the early or late transition state character of a reaction. All in all this Perspective's answer is positive to the question of whether an even simpler carrier of

  3. Heats of formation of phosphorus compounds determined by current methods of computational quantum chemistry

    Science.gov (United States)

    Haworth, Naomi L.; Bacskay, George B.

    2002-12-01

    The heats of formation of a range of phosphorus containing molecules (P2, P4, PH, PH2, PH3, P2H2, P2H4, PO, PO2, PO3, P2O, P2O2, HPO, HPOH, H2POH, H3PO, HOPO, and HOPO2) have been determined by high level quantum chemical calculations. The equilibrium geometries and vibrational frequencies were computed via density functional theory, utilizing the B3LYP/6-31G(2df,p) functional and basis set. Atomization energies were obtained by the application of ab initio coupled cluster theory with single and double excitations from (spin)-restricted Hartree-Fock reference states with perturbative correction for triples [CCSD(T)], in conjunction with cc-pVnZ basis sets (n=T, Q, 5) which include an extra d function on the phosphorus atoms and diffuse functions on the oxygens, as recommended by Bauschlicher [J. Phys. Chem. A 103, 11126 (1999)]. The valence correlated atomization energies were extrapolated to the complete basis limit and corrected for core-valence (CV) correlation and scalar relativistic effects, as well as for basis set superposition errors (BSSE) in the CV terms. This methodology is effectively the same as the one adopted by Bauschlicher in his study of PO, PO2, PO3, HPO, HOPO, and HOPO2. Consequently, for these molecules the results of this work closely match Bauschlicher's computed values. The theoretical heats of formation, whose accuracy is estimated as ranging from ±1.0 to ±2.5 kcal mol-1, are consistent with the available experimental data. The current set of theoretical data represent a convenient benchmark, against which the results of other computational procedures, such as G3, G3X, and G3X2, can be compared. Despite the fact that G3X2 [which is an approximation to the quadratic CI procedure QCISD(T,Full)/G3Xlarge] is a formally higher level theory than G3X, the heats of formation obtained by these two methods are found to be of comparable accuracy. Both reproduce the benchmark heats of formation on the average to within ±2 kcal mol-1 and, for these

  4. Optical characteristics of the nanoparticle coupled to a quantum molecular aggregate

    Science.gov (United States)

    Ropakova, I. Yu.; Zvyagin, A. A.

    2017-11-01

    Optical characteristics of a single nanoparticle, coupled to the one-dimensional quantum molecular aggregate is studied. Depending on the values of the coupling of the particle and its own frequency, with respect to the own frequency of the aggregated molecules, and the strength of the aggregation, the dynamical relative permittivity of the nanoparticle manifests the contribution from the exciton band, or/and the ones from the local level(s) caused by the particle. The refractive index and the extinction coefficient of the nanoparticle is also calculated.

  5. Effect of the number of stacking layers on the characteristics of quantum-dash lasers

    KAUST Repository

    Khan, Mohammed Zahed Mustafa; Bhattacharya, Pallab K.; Ng, Tien Khee; Ooi, Boon S.; Schwingenschlö gl, Udo

    2011-01-01

    A theoretical model is evaluated to investigate the characteristics of InAs/InP quantum dash (Qdash) lasers as a function of the stack number. The model is based on multimode carrier-photon rate equations and accounts for both inhomogeneous and homogeneous broadenings of the optical gain. The numerical results show a non monotonic increase in the threshold current density and a red shift in the lasing wavelength on increasing the stack number, which agrees well with reported experimental results. This observation may partly be attributed to an increase of inhomogeneity in the active region.

  6. Effect of the number of stacking layers on the characteristics of quantum-dash lasers

    KAUST Repository

    Khan, Mohammed Zahed Mustafa

    2011-06-27

    A theoretical model is evaluated to investigate the characteristics of InAs/InP quantum dash (Qdash) lasers as a function of the stack number. The model is based on multimode carrier-photon rate equations and accounts for both inhomogeneous and homogeneous broadenings of the optical gain. The numerical results show a non monotonic increase in the threshold current density and a red shift in the lasing wavelength on increasing the stack number, which agrees well with reported experimental results. This observation may partly be attributed to an increase of inhomogeneity in the active region.

  7. Solution of problem of determining spin properties of molecules in unitary formalism of quantum chemistry

    International Nuclear Information System (INIS)

    Klimko, G.T.; Luzanov, A.V.

    1988-01-01

    An analysis has been made of the problem of calculating one- and two-particle spin densities, which are needed in calculations of spin-orbit and spin-spin coupling. The proposed solution is oriented toward the application of computational algorithms using unitary group representations; the solution consists of explicit expressions for the matrix elements of spin density operators in terms of the means of products of spin-free generators. This has eliminated a serious problem encountered previously in determining spin characteristics of molecules within the framework of unitary formalism

  8. Organic chemistry

    International Nuclear Information System (INIS)

    2003-08-01

    This book with sixteen chapter explains organic chemistry on linkage isomerism such as alkane, cycloalkane, alkene, aromatic compounds, stereo selective isomerization, aromatic compounds, stereo selective isomerization, organic compounds, stereo selective isomerization, organic halogen compound, alcohol, ether, aldehyde and ketone, carboxylic acid, dicarboxylic acid, fat and detergent, amino, carbohydrate, amino acid and protein, nucleotide and nucleic acid and spectroscopy, a polymer and medical chemistry. Each chapter has introduction structure and characteristic and using of organic chemistry.

  9. The Influence of Phosphor and Binder Chemistry on the Aging Characteristics of Remote Phosphor Products

    Energy Technology Data Exchange (ETDEWEB)

    Davis, Lynn; Yaga, Robert; Lamvik, Michael; Mills, Karmann; Fletcher, B.

    2017-06-30

    The influence of phosphor and binder layer chemistries on the lumen maintenance and color stability of remote phosphor disks were examined using wet high-temperature operational lifetime testing (WHTOL). As part of the experimental matrix, two different correlated color temperature (CCT) values, 2700 K and 5000 K, were studied and each had a different binder chemistry. The 2700 K samples used a urethane binder whereas the 5000 K samples used an acrylate binder. Experimental conditions were chosen to enable study of the binder and phosphor chemistries and to minimize photo-oxidation of the polycarbonate substrate. Under the more severe WHTOL conditions of 85°C and 85% relative humidity (RH), absorption in the binder layer significantly reduced luminous flux and produced a blue color shift. The milder WHTOL conditions of 75°C and 75% RH, resulted in chemical changes in the binder layer that may alter its index of refraction. As a result, lumen maintenance remained high, but a slight yellow shift was found. The aging of remote phosphor products provides insights into the impact of materials on the performance of phosphors in an LED lighting system.

  10. Molecular Studies of Complex Soil Organic Matter Interactions with Metal Ions and Mineral Surfaces using Classical Molecular Dynamics and Quantum Chemistry Methods

    Science.gov (United States)

    Andersen, A.; Govind, N.; Laskin, A.

    2017-12-01

    Mineral surfaces have been implicated as potential protectors of soil organic matter (SOM) against decomposition and ultimate mineralization to small molecules which can provide nutrients for plants and soil microbes and can also contribute to the Earth's elemental cycles. SOM is a complex mixture of organic molecules of biological origin at varying degrees of decomposition and can, itself, self-assemble in such a way as to expose some biomolecule types to biotic and abiotic attack while protecting other biomolecule types. The organization of SOM and SOM with mineral surfaces and solvated metal ions is driven by an interplay of van der Waals and electrostatic interactions leading to partitioning of hydrophilic (e.g. sugars) and hydrophobic (e.g., lipids) SOM components that can be bridged with amphiphilic molecules (e.g., proteins). Classical molecular dynamics simulations can shed light on assemblies of organic molecules alone or complexation with mineral surfaces. The role of chemical reactions is also an important consideration in potential chemical changes of the organic species such as oxidation/reduction, degradation, chemisorption to mineral surfaces, and complexation with solvated metal ions to form organometallic systems. For the study of chemical reactivity, quantum chemistry methods can be employed and combined with structural insight provided by classical MD simulations. Moreover, quantum chemistry can also simulate spectroscopic signatures based on chemical structure and is a valuable tool in interpreting spectra from, notably, x-ray absorption spectroscopy (XAS). In this presentation, we will discuss our classical MD and quantum chemistry findings on a model SOM system interacting with mineral surfaces and solvated metal ions.

  11. Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations.

    Science.gov (United States)

    Dudev, Todor; Devereux, Mike; Meuwly, Markus; Lim, Carmay; Piquemal, Jean-Philip; Gresh, Nohad

    2015-02-15

    The alkali metal cations in the series Li(+)-Cs(+) act as major partners in a diversity of biological processes and in bioinorganic chemistry. In this article, we present the results of their calibration in the context of the SIBFA polarizable molecular mechanics/dynamics procedure. It relies on quantum-chemistry (QC) energy-decomposition analyses of their monoligated complexes with representative O-, N-, S-, and Se- ligands, performed with the aug-cc-pVTZ(-f) basis set at the Hartree-Fock level. Close agreement with QC is obtained for each individual contribution, even though the calibration involves only a limited set of cation-specific parameters. This agreement is preserved in tests on polyligated complexes with four and six O- ligands, water and formamide, indicating the transferability of the procedure. Preliminary extensions to density functional theory calculations are reported. © 2014 Wiley Periodicals, Inc.

  12. Combustion chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Brown, N.J. [Lawrence Berkeley Laboratory, CA (United States)

    1993-12-01

    This research is concerned with the development and use of sensitivity analysis tools to probe the response of dependent variables to model input variables. Sensitivity analysis is important at all levels of combustion modeling. This group`s research continues to be focused on elucidating the interrelationship between features in the underlying potential energy surface (obtained from ab initio quantum chemistry calculations) and their responses in the quantum dynamics, e.g., reactive transition probabilities, cross sections, and thermal rate coefficients. The goals of this research are: (i) to provide feedback information to quantum chemists in their potential surface refinement efforts, and (ii) to gain a better understanding of how various regions in the potential influence the dynamics. These investigations are carried out with the methodology of quantum functional sensitivity analysis (QFSA).

  13. Deposition kinetics of quantum dots and polystyrene latex nanoparticles onto alumina: role of water chemistry and particle coating.

    Science.gov (United States)

    Quevedo, Ivan R; Olsson, Adam L J; Tufenkji, Nathalie

    2013-03-05

    A clear understanding of the factors controlling the deposition behavior of engineered nanoparticles (ENPs), such as quantum dots (QDs), is necessary for predicting their transport and fate in natural subsurface environments and in water filtration processes. A quartz crystal microbalance with dissipation monitoring (QCM-D) was used to study the effect of particle surface coatings and water chemistry on the deposition of commercial QDs onto Al2O3. Two carboxylated QDs (CdSe and CdTe) with different surface coatings were compared with two model nanoparticles: sulfate-functionalized (sPL) and carboxyl-modified (cPL) polystyrene latex. Deposition rates were assessed over a range of ionic strengths (IS) in simple electrolyte (KCl) and in electrolyte supplemented with two organic molecules found in natural waters; namely, humic acid and rhamnolipid. The Al2O3 collector used here is selected to be representative of oxide patches found on the surface of aquifer or filter grains. Deposition studies showed that ENP deposition rates on bare Al2O3 generally decreased with increasing salt concentration, with the exception of the polyacrylic-acid (PAA) coated CdTe QD which exhibited unique deposition behavior due to changes in the conformation of the PAA coating. QD deposition rates on bare Al2O3 were approximately 1 order of magnitude lower than those of the polystyrene latex nanoparticles, likely as a result of steric stabilization imparted by the QD surface coatings. Adsorption of humic acid or rhamnolipid on the Al2O3 surface resulted in charge reversal of the collector and subsequent reduction in the deposition rates of all ENPs. Moreover, the ratio of the two QCM-D output parameters, frequency and dissipation, revealed key structural information of the ENP-collector interface; namely, on bare Al2O3, the latex particles were rigidly attached as compared to the more loosely attached QDs. This study emphasizes the importance of considering the nature of ENP coatings as well

  14. Vectorization in quantum chemistry

    International Nuclear Information System (INIS)

    Saunders, V.R.

    1987-01-01

    It is argued that the optimal vectorization algorithm for many steps (and sub-steps) in a typical ab initio calculation of molecular electronic structure is quite strongly dependent on the target vector machine. Details such as the availability (or lack) of a given vector construct in the hardware, vector startup times and asymptotic rates must all be considered when selecting the optimal algorithm. Illustrations are drawn from: gaussian integral evaluation, fock matrix construction, 4-index transformation of molecular integrals, direct-CI methods, the matrix multiply operation. A cross comparison of practical implementations on the CDC Cyber 205, the Cray-IS and Cray-XMP machines is presented. To achieve portability while remaining optimal on a wide range of machines it is necessary to code all available algorithms in a machine independent manner, and to select the appropriate algorithm using a procedure which is based on machine dependent parameters. Most such parameters concern the timing of certain vector loop kernals, which can usually be derived from a 'bench-marking' routine executed prior to the calculation proper

  15. Mathematics for quantum chemistry

    CERN Document Server

    Anderson, Jay Martin

    2005-01-01

    This concise volume offers undergraduates an introduction to mathematical formalism in problems of molecular structure and motion. The main topics cover the calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics and applications to molecular motion. Answers to problems. 1966 edition.

  16. Dynamic characteristics of two-state lasing quantum dot lasers under large signal modulation

    International Nuclear Information System (INIS)

    Lv, Zun-Ren; Ji, Hai-Ming; Luo, Shuai; Gao, Feng; Xu, Feng; Yang, Tao; Xiao, De-Hang

    2015-01-01

    Large signal modulation characteristics of the simultaneous ground-state (GS) and excited-state (ES) lasing quantum dot lasers are theoretically investigated. Relaxation oscillations of ‘0 → 1’ and ‘1 → 0’ in the GS lasing region (Region I), the transition region from GS lasing to two-state lasing (Region II) and the two-state lasing region (Region III) are compared and analyzed. It is found that the overshooting power and settling time in both Regions I and III decrease as the bias current increases. However, there exist abnormal behaviors of the overshooting power and settling time in Region II owing to the occurrence of ES lasing, which lead to fuzzy eye diagrams of the GS and ES lasing. Moreover, the ES lasing in Region III possesses much better eye diagrams because of its shorter settling time and smaller overshooting power over the GS lasing in Region I

  17. Spectrally resolved modal characteristics of leaky-wave-coupled quantum cascade phase-locked laser arrays

    Science.gov (United States)

    Sigler, Chris; Gibson, Ricky; Boyle, Colin; Kirch, Jeremy D.; Lindberg, Donald; Earles, Thomas; Botez, Dan; Mawst, Luke J.; Bedford, Robert

    2018-01-01

    The modal characteristics of nonresonant five-element phase-locked arrays of 4.7-μm emitting quantum cascade lasers (QCLs) have been studied using spectrally resolved near- and far-field measurements and correlated with results of device simulation. Devices are fabricated by a two-step metal-organic chemical vapor deposition process and operate predominantly in an in-phase array mode near threshold, although become multimode at higher drive levels. The wide spectral bandwidth of the QCL's core region is found to be a factor in promoting multispatial-mode operation at high drive levels above threshold. An optimized resonant-array design is identified to allow sole in-phase array-mode operation to high drive levels above threshold, and indicates that for phase-locked laser arrays full spatial coherence to high output powers does not require full temporal coherence.

  18. General chemistry

    International Nuclear Information System (INIS)

    Kwon, Yeong Sik; Lee, Dong Seop; Ryu, Haung Ryong; Jang, Cheol Hyeon; Choi, Bong Jong; Choi, Sang Won

    1993-07-01

    The book concentrates on the latest general chemistry, which is divided int twenty-three chapters. It deals with basic conception and stoichiometry, nature of gas, structure of atoms, quantum mechanics, symbol and structure of an electron of ion and molecule, chemical thermodynamics, nature of solid, change of state and liquid, properties of solution, chemical equilibrium, solution and acid-base, equilibrium of aqueous solution, electrochemistry, chemical reaction speed, molecule spectroscopy, hydrogen, oxygen and water, metallic atom; 1A, IIA, IIIA, carbon and atom IVA, nonmetal atom and an inert gas, transition metals, lanthanons, and actinoids, nuclear properties and radioactivity, biochemistry and environment chemistry.

  19. Simulation of radionuclide chemistry and sorption characteristics in the geosphere by artificial intelligence technique

    International Nuclear Information System (INIS)

    Liu Shangjyh; National Tsing Hua Univ., Hsinchu; Wang Shigang; Ho Liwei

    1988-01-01

    An expert system operated in a personal computer is employed to simulate chemistry and sorption phenomena of radionuclides in the geosphere. The system handles both qualitative and quantitative analyses primarily for the actinides and fission products. The system also incorporates data bases of several groundwater and rock types with mineral and chemical compositions, the distribution coefficients of nuclides for minerals, etc. The decision rule base facilitates this system to carry out the reasoning procedures to predict the solubility-limiting phase, solute species, oxidation states and possible complex formations of radionuclides, as well as to calculate the distribution coefficients and retardation factors in a geological formation, provided that the essential groundwater and host rock information are available. It is concluded that this device of artificial intelligence provides a vehicle to accumulate developed human knowledge and serves as a tool not only for simulating the complicated radionuclide behaviour in the geosphere, but also for instructional or educational purpose in this field. (orig.)

  20. Effect of active medium inhomogeneity on lasing characteristics of InAs/InP quantum-dash lasers

    KAUST Repository

    Khan, Mohammed Zahed Mustafa; Ng, Tien Khee; Ooi, Boon S.; Schwingenschlö gl, Udo

    2010-01-01

    The authors report on the effect of quantum-dash (Qdash) inhomogeneity on the characteristics of InAs/InP Qdash laser utilizing a single state rate equation model. The inhomogeneity is assumed to follow the Gaussian approximation. From our

  1. Investigation of the morphology and electrical characteristics of FeSi2 quantum dots on silicon

    International Nuclear Information System (INIS)

    Dozsa, L.; Molnar, G.; Horvath, Zs.J.; Toth, A.L.; Gyulai, J.; Raineri, V.; Giannazzo, F.

    2004-01-01

    β-FeSi 2 quantum dots (QD) were grown by evaporating 2, 4 and 7 nm Fe onto Si(1 0 0) wafers and in situ annealed at 600 deg. C for 10 min. QDs were grown also by reactive deposition epitaxy (RDE) evaporating 2 nm Fe onto a 600 deg. C Si substrate and annealed further for 5 min. MIS structures were prepared by evaporating SiO x over the QDs and Al dots on the oxide. The SEM investigations show the density of the QDs is about 10 10 cm -2 in the 2 and 4 nm Fe samples, and it increases to about 3x10 11 cm -2 in the 7 nm Fe sample. The nanoscope investigation shows well resolved QDs only in the 7 nm Fe samples, but their density and size do not allow individual characterization of the QDs by scanning capacitance microscopic measurements. In the RDE samples the QDs are small and irregular, indicating the need for thicker Fe layer. Capacitance-voltage (C-V) measurements show point defects generated by silicidation which compensate the silicon doping (2x10 15 cm -3 ) in about 1 μm depth. C-V results show that in the RDE samples less point defect are generated, their concentration is lower than doping of the Si wafers. The electrical characteristics of MIS structures show that the room temperature deposited iron degrades the I-V characteristics, and induces leakage

  2. Quantum Computer Games: Quantum Minesweeper

    Science.gov (United States)

    Gordon, Michal; Gordon, Goren

    2010-01-01

    The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical…

  3. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

    Energy Technology Data Exchange (ETDEWEB)

    Bylaska, Eric J., E-mail: Eric.Bylaska@pnnl.gov [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352 (United States); Weare, Jonathan Q., E-mail: weare@uchicago.edu [Department of Mathematics, University of Chicago, Chicago, Illinois 60637 (United States); Weare, John H., E-mail: jweare@ucsd.edu [Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093 (United States)

    2013-08-21

    to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H{sub 2}O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

  4. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.

    Science.gov (United States)

    Bylaska, Eric J; Weare, Jonathan Q; Weare, John H

    2013-08-21

    distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H2O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

  5. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

    International Nuclear Information System (INIS)

    Bylaska, Eric J.; Weare, Jonathan Q.; Weare, John H.

    2013-01-01

    distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H 2 O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step

  6. Quantum Physics for Beginners.

    Science.gov (United States)

    Strand, J.

    1981-01-01

    Suggests a new approach for teaching secondary school quantum physics. Reviews traditional approaches and presents some characteristics of the three-part "Quantum Physics for Beginners" project, including: quantum physics, quantum mechanics, and a short historical survey. (SK)

  7. Quantitative Clinical Chemistry Proteomics (qCCP) using mass spectrometry: general characteristics and application.

    Science.gov (United States)

    Lehmann, Sylvain; Hoofnagle, Andrew; Hochstrasser, Denis; Brede, Cato; Glueckmann, Matthias; Cocho, José A; Ceglarek, Uta; Lenz, Christof; Vialaret, Jérôme; Scherl, Alexander; Hirtz, Christophe

    2013-05-01

    Proteomics studies typically aim to exhaustively detect peptides/proteins in a given biological sample. Over the past decade, the number of publications using proteomics methodologies has exploded. This was made possible due to the availability of high-quality genomic data and many technological advances in the fields of microfluidics and mass spectrometry. Proteomics in biomedical research was initially used in 'functional' studies for the identification of proteins involved in pathophysiological processes, complexes and networks. Improved sensitivity of instrumentation facilitated the analysis of even more complex sample types, including human biological fluids. It is at that point the field of clinical proteomics was born, and its fundamental aim was the discovery and (ideally) validation of biomarkers for the diagnosis, prognosis, or therapeutic monitoring of disease. Eventually, it was recognized that the technologies used in clinical proteomics studies [particularly liquid chromatography-tandem mass spectrometry (LC-MS/MS)] could represent an alternative to classical immunochemical assays. Prior to deploying MS in the measurement of peptides/proteins in the clinical laboratory, it seems likely that traditional proteomics workflows and data management systems will need to adapt to the clinical environment and meet in vitro diagnostic (IVD) regulatory constraints. This defines a new field, as reviewed in this article, that we have termed quantitative Clinical Chemistry Proteomics (qCCP).

  8. On the Effect of Nanoparticle Surface Chemistry on the Electrical Characteristics of Epoxy-Based Nanocomposites

    Directory of Open Access Journals (Sweden)

    Celia Yeung

    2016-04-01

    Full Text Available The effect of nanosilica surface chemistry on the electrical behavior of epoxy-based nanocomposites is described. The nanosilica was reacted with different volumes of (3-glycidyloxypropyltrimethoxysilane and the efficacy of the process was demonstrated by infrared spectroscopy and combustion analysis. Nanocomposites containing 2 wt % of nanosilica were prepared and characterized by scanning electron microscopy (SEM, AC ramp electrical breakdown testing, differential scanning calorimetry (DSC and dielectric spectroscopy. SEM examination indicated that, although the nanoparticle dispersion improved somewhat as the degree of surface functionalization increased, all samples nevertheless contained agglomerates. Despite the non-ideal nature of the samples, major improvements in breakdown strength (from 182 ± 5 kV·mm−1 to 268 ± 12 kV·mm−1 were observed in systems formulated from optimally treated nanosilicas. DSC studies of the glass transition revealed no evidence for any modified interphase regions between the nanosilica and the matrix, but interfacial effects were evident in the dielectric spectra. In particular, changes in the magnitude of the real part of the permittivity and variations in the interfacial α′-relaxation suggest that the observed changes in breakdown performance stem from variations in the polar character of the nanosilica surface, which may affect the local density of trapping states and, thereby, charge transport dynamics.

  9. Carbonate Chemistry and Isotope Characteristics of Groundwater of Ljubljansko Polje and Ljubljansko Barje Aquifers in Slovenia

    Directory of Open Access Journals (Sweden)

    Sonja Cerar

    2013-01-01

    Full Text Available Ljubljansko polje and Ljubljansko Barje aquifers are the main groundwater resources for the needs of Ljubljana, the capital of Slovenia. Carbonate chemistry and isotope analysis of the groundwater were performed to acquire new hydrogeological data, which should serve as a base for improvement of hydrogeological conceptual models of both aquifers. A total of 138 groundwater samples were collected at 69 sampling locations from both aquifers. Major carbonate ions and the stable isotope of oxygen were used to identify differences in the recharging areas of aquifers. Four groups of groundwater were identified: (1 Ljubljansko polje aquifer, with higher Ca2+ values, as limestone predominates in its recharge area, (2 northern part of Ljubljansko Barje aquifer, with prevailing dolomite in its recharge area, (3 central part of Ljubljansko Barje aquifer, which lies below surface cover of impermeable clay and is poor in carbonate, and (4 Brest and Iški vršaj aquifer in the southern part of Ljubljansko Barje with higher Mg2+ in groundwater and dolomite prevailing in its recharge area. The radioactive isotope tritium was also used to estimate the age of groundwater. Sampled groundwater is recent with tritium activity between 4 and 8 TU and residence time of up to 10 years.

  10. Electron tunneling in chemistry

    International Nuclear Information System (INIS)

    Zamaraev, K.I.; Khajrutdinov, R.F.; Zhdanov, V.P.; Molin, Yu.N.

    1985-01-01

    Results of experimental and theoretical investigations are outlined systematically on electron tunnelling in chemical reactions. Mechanism of electron transport to great distances is shown to be characteristic to chemical compounds of a wide range. The function of tunnel reactions is discussed for various fields of chemistry, including radiation chemistry, electrochemistry, chemistry of solids, chemistry of surface and catalysis

  11. Polarization-insensitive optical gain characteristics of highly stacked InAs/GaAs quantum dots

    International Nuclear Information System (INIS)

    Kita, Takashi; Suwa, Masaya; Kaizu, Toshiyuki; Harada, Yukihiro

    2014-01-01

    The polarized optical gain characteristics of highly stacked InAs/GaAs quantum dots (QDs) with a thin spacer layer fabricated on an n + -GaAs (001) substrate were studied in the sub-threshold gain region. Using a 4.0-nm-thick spacer layer, we realized an electronically coupled QD superlattice structure along the stacking direction, which enabled the enhancement of the optical gain of the [001] transverse-magnetic (TM) polarization component. We systematically studied the polarized electroluminescence properties of laser devices containing 30 and 40 stacked InAs/GaAs QDs. The net modal gain was analyzed using the Hakki-Paoli method. Owing to the in-plane shape anisotropy of QDs, the polarization sensitivity of the gain depends on the waveguide direction. The gain showing polarization isotropy between the TM and transverse-electric polarization components is high for the [110] waveguide structure, which occurs for higher amounts of stacked QDs. Conversely, the isotropy of the [−110] waveguide is easily achieved even if the stacking is relatively low, although the gain is small.

  12. Characteristics of Reduced Graphene Oxide Quantum Dots for a Flexible Memory Thin Film Transistor.

    Science.gov (United States)

    Kim, Yo-Han; Lee, Eun Yeol; Lee, Hyun Ho; Seo, Tae Seok

    2017-05-17

    Reduced graphene oxide quantum dot (rGOQD) devices in formats of capacitor and thin film transistor (TFT) were demonstrated and examined as the first trial to achieve nonambipolar channel property. In addition, through a gold nanoparticle (Au NP) layer embedded between the rGOQD active channel and dielectric layer, memory capacitor and TFT performances were realized by capacitance-voltage (C-V) hysteresis and gate program, erase, and reprogram biases. First, capacitor structure of the rGOQD memory device was constructed to examine memory charging effect featured in hysteretic C-V behavior with a 30 nm dielectric layer of cross-linked poly(vinyl alcohol). For the intervening Au NP charging layer, self-assembled monolayer (SAM) formation of the Au NP was executed to utilize electrostatic interaction by a dip-coating process under ambient environments with a conformal fabrication uniformity. Second, the rGOQD memory TFT device was also constructed in the same format of the Au NPs SAMs on a flexible substrate. Characteristics of the rGOQD TFT output showed novel saturation curves unlike typical graphene-based TFTs. However, The rGOQD TFT device reveals relatively low on/off ratio of 10 1 and mobility of 5.005 cm 2 /V·s. For the memory capacitor, the flat-band voltage shift (ΔV FB ) was measured as 3.74 V for ±10 V sweep, and for the memory TFT, the threshold voltage shift (ΔV th ) by the Au NP charging was detected as 7.84 V. In summary, it was concluded that the rGOQD memory device could accomplish an ideal graphene-based memory performance, which could have provided a wide memory window and saturated output characteristics.

  13. Influence of the secondary circuit chemistry on the characteristics of the filmed carbon steel components

    International Nuclear Information System (INIS)

    Radulescu, M.; Pirvan, I.; Dinu, A.; Fulger, M.; Lucan, D.; Anghel, C.

    2001-01-01

    Some correlations are established between the characteristics of the superficial films formed on the carbon steel components in some operation conditions of a secondary circuit from Nuclear Power Station (NPS), and the specific parameters of the aqueous environment in which these films were formed. The main parameters studied, specific to a secondary circuit environment, are: the value of pH and the substances used to regulate it and, respectively, the oxygen concentration dissolved in the aqueous environment. These filmed samples by autoclaving were studied by: X rays diffraction method; metallographic microscopy and electrochemical methods such as: potentiodynamic and electrochemical impedance spectroscopy (E.I.S.). (R.P.)

  14. Soft chemistry routes for synthesis of rare earth oxide nanoparticles with well defined morphological and structural characteristics

    Science.gov (United States)

    Mancic, L.; Marinkovic, B. A.; Marinkovic, K.; Dramicanin, M.; Milosevic, O.

    2011-11-01

    Phosphors of (Y0.75Gd0.25)2O3:Eu3+ (5 at.%) have been prepared through soft chemistry routes. Conversion of the starting nitrates mixture into oxide is performed through two approaches: (a) hydrothermal treatment (HT) at 200 °C/3 h of an ammonium hydrogen carbonate precipitated mixture and (b) by thermally decomposition of pure nitrate precursor solution at 900 °C in dispersed phase (aerosol) within a tubular flow reactor by spray pyrolysis process (SP). The powders are additionally thermally treated at different temperatures: 600, 1000, and 1100 °C for either 3 or 12 h. HT—derived particles present exclusively one-dimensional morphology (nanorods) up to the temperatures of 600 °C, while the leaf-like particles start to grow afterward. SP—derived particles maintain their spherical shape up to the temperatures of 1100 °C. These submicron sized spheres were actually composed of randomly aggregated nanoparticles. All powders exhibits cubic Ia- 3 structure (Y0.75Gd0.25)2O3:Eu and have improved optical characteristics due to their nanocrystalline nature. The detailed study of the influence of structural and morphological powder characteristics on their emission properties is performed based on the results of X-ray powder diffractometry, scanning electron microscopy, X-ray energy dispersive spectroscopy, transmission electron microscopy, and photoluminescence measurements.

  15. Crystal chemistry of germanates: Characteristic structural features of Li,Ge-germanates

    International Nuclear Information System (INIS)

    Ilyushin, G.D.; Dem'yanets, L.N.

    2000-01-01

    Crystallochemical classification of eleven compounds from the Li-germanate family is suggested. Depending on the set of the primary building units (PBU) (M-octahedra of the composition [GeO 6 ] and T-tetrahedra of the composition [GeO 4 ]) and the type of their 'condensation', these germanates are divided into three crystallochemical groups: framework MT-structures (four phases), condensed MT-structures (two phases), and tetrahedral T-condensed structures (five phases). The structural characteristics of the framework Li,Ge-germanates are considered, i.e., their symmetry, crystallographically independent sets of the primary building units, framework architecture, and the types of chains and layers of the (Ge,O)-radicals

  16. Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

    Czech Academy of Sciences Publication Activity Database

    Vlček, L.; Uhlík, F.; Moučka, F.; Nezbeda, Ivo; Chialvo, L.

    2015-01-01

    Roč. 119, č. 3 (2015), s. 488-500 ISSN 1089-5639 Institutional support: RVO:67985858 Keywords : monte-carlo simulations * molecular-dynamic simulations * classical drude oscillators Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.883, year: 2015

  17. Exploring Do-It-Yourself Approaches in Computational Quantum Chemistry: The Pedagogical Benefits of the Classical Boys Algorithm

    Science.gov (United States)

    Orsini, Gabriele

    2015-01-01

    The ever-increasing impact of molecular quantum calculations over chemical sciences implies a strong and urgent need for the elaboration of proper teaching strategies in university curricula. In such perspective, this paper proposes an extensive project for a student-driven, cooperative, from-scratch implementation of a general Hartree-Fock…

  18. Non-linear entropy functionals and a characteristic invariant of symmetry group actions on infinite quantum systems

    International Nuclear Information System (INIS)

    Hudetz, T.

    1989-01-01

    We review the development of the non-Abelian generalization of the Kolmogorov-Sinai(KS) entropy invariant, as initated by Connes and Stormer and completed by Connes, Narnhofer and Thirring only recently. As an introduction and motivation, the classical KS theory is reformulated in terms of Abelian W * -algebras. Finally, we describe simple physical applications of the developed characteristic invariant to space-time symmetry group actions on infinite quantum systems. 42 refs. (Author)

  19. Haematology, Blood Chemistry and Carcass Characteristics of Growing Rabbits Fed Grasshopper Meal as a Substitute for Fish Meal

    Directory of Open Access Journals (Sweden)

    A. A. Njidda* and C. E. Isidahomen1

    2010-01-01

    Full Text Available An experiment was conducted to evaluate the effect of replacing fish meal with grasshopper meal on haematology, blood chemistry and carcass characteristics of growing rabbits. Forty rabbits of mixed breeds, aged 6-10 weeks, were randomly assigned to the dietary treatments in a complete randomized design with eight rabbits per treatment. The rabbits were fed with diets containing 0, 1.25, 2.50, 3.75 and 5% grasshopper meal in diets designated as T1 (control, T2, T3, T4 and T5, respectively. The experimental diets and clean drinking water were supplied ad libitum throughout the experimental period of nine weeks. At the end of the feeding trial, three rabbits per treatment were slaughtered for carcass evaluation, while blood samples were collected for analysis. The result of the experiment showed significant differences (P0.05 on haemoglobin and mean corpuscular haemoglobin concentration (MCHC. The results also revealed significant differences (P0.05 on serum albumin and total protein. The results of carcass characteristics showed significant differences among treatments (P<0.05 for slaughter weight, carcass weight, dressing percentage, skin pelt, tail, feet and abdominal fat. The slaughter weight and carcass weight were better in groups receiving 2.5% grass hopper meal (50% fish meal replacement. From the results, it can be concluded that inclusion of 2.50% grasshopper meal as a replacement for fish meal (50% replacement has no adverse effects on the haematological parameters, serum biochemistry and carcass characteristics of rabbits.

  20. Interfacial chemistry and the design of solid-phase nucleic acid hybridization assays using immobilized quantum dots as donors in fluorescence resonance energy transfer.

    Science.gov (United States)

    Algar, W Russ; Krull, Ulrich J

    2011-01-01

    The use of quantum dots (QDs) as donors in fluorescence resonance energy transfer (FRET) offer several advantages for the development of multiplexed solid-phase QD-FRET nucleic acid hybridization assays. Designs for multiplexing have been demonstrated, but important challenges remain in the optimization of these systems. In this work, we identify several strategies based on the design of interfacial chemistry for improving sensitivity, obtaining lower limits of detection (LOD) and enabling the regeneration and reuse of solid-phase QD-FRET hybridization assays. FRET-sensitized emission from acceptor dyes associated with hybridization events at immobilized QD donors provides the analytical signal in these assays. The minimization of active sensing area reduces background from QD donor PL and allows the resolution of smaller amounts of acceptor emission, thus lowering the LOD. The association of multiple acceptor dyes with each hybridization event can enhance FRET efficiency, thereby improving sensitivity. Many previous studies have used interfacial protein layers to generate selectivity; however, transient destabilization of these layers is shown to prevent efficient regeneration. To this end, we report a protein-free interfacial chemistry and demonstrate the specific detection of as little as 2 pmol of target, as well as an improved capacity for regeneration.

  1. Characteristics of the surface chemistry of linden pyrochar after removal of labile organic matter

    Science.gov (United States)

    Valeeva, A. A.; Smirnova, E. V.; Giniyatullin, K. G.; Vorobev, V. V.; Biktasheva, L. R.; Grachev, A. N.

    2018-01-01

    The changes of chemical properties of the pyrochar surface were studied in the laboratory experiment that simulated pedogenic transformation of pyrochar under the influence of soil biota. The native pyrochar samples were obtained by pyrolysis of linden wood residues at the temperature of 250°C, 450°C and 650°C. Their modified samples were obtained by removing an easily degradable pool of organic substances that can be used by microorganisms during the first months after application to the soil. In low-temperature linden pyrochar (250°C and 450°C) dominated carboxylic and phenolic surface groups, in high-temperature (650°C) - lactonic groups. After removal of readily decomposable organic substances the acidity of the phenolic and lactonic groups in pyrochar of low-temperature pyrolysis sharply decreased. Characteristic feature of all studied samples is the presence in IR spectra of absorption bands of gyroxyl, carbonyl, methylene groups and organosilicon polymers. The feature of IR spectra of linden pyrochar (250°C and 450°C) is the presence of absorption bands of the stretching vibrations of the tertiary alcohols and phenols C-O group.

  2. Chemistry and melting characteristics of fireside deposits taken from boiler tubes in waste incinerators

    International Nuclear Information System (INIS)

    Otsuka, Nobuo

    2011-01-01

    Highlights: → We examine tube deposits taken from boilers of municipal solid waste incinerators. → Literature survey is done on the corrosion mechanism of tube steels. → Chemical analyses, X-ray diffraction, DSC, and corrosion test were conducted. → Melting behavior of salt constituents affected the corrosiveness of the deposits. - Abstract: Twenty-three tube deposits taken from seven heat-recovery boilers of municipal solid waste incinerators were examined by chemical analyses and X-ray diffraction. These deposits were measured by Differential Scanning Calorimeter (DSC) in N 2 to investigate their melting characteristics. Sixteen deposits were used to evaluate their corrosiveness to carbon steel by high-temperature corrosion test conducted at 400 o C for 20 h in 1500 ppm HCl - 300 ppm SO 2 - 7.5%O 2 - 7.5%CO 2 - 20%H 2 O - N 2 . Total heat of endothermic reactions of the deposits taking place between 200 and 400 o C can be related to the corrosion rate of carbon steel at 400 o C. Corrosion initiated at temperatures when the deposits started to melt, became severe when fused salt constituents increased, and alleviated when the majority of the deposits became fused. The corrosion can be interpreted as fused salt corrosion caused by chloride and sulfate salts.

  3. Environmental mobility of cobalt-Influence of solid phase characteristics and groundwater chemistry

    International Nuclear Information System (INIS)

    Payne, T.E.; Itakura, T.; Comarmond, M.J.; Harrison, J.J.

    2009-01-01

    The adsorption of cobalt on samples from a potential waste repository site in an arid region was investigated in batch experiments, as a function of various solution phase parameters including the pH and ionic strength. The samples were characterized using a range of techniques, including BET surface area measurements, total clay content and quantitative X-ray diffraction. The statistical relationships between the measured cobalt distribution coefficients (K d values) and the solid and liquid phase characteristics were assessed. The sorption of cobalt increased with the pH of the aqueous phase. In experiments with a fixed pH value, the measured K d values were strongly correlated to the BET surface area, but not to the amount of individual clay minerals (illite, kaolinite or smectite). A further set of sorption experiments was undertaken with two samples of distinctive mineralogy and surface area, and consequently different sorption properties. A simple surface complexation model (SCM) that conceptualized the surface sites as having equivalent sorption properties to amorphous Fe-oxide was moderately successful in explaining the pH dependence of the sorption data on these samples. Two different methods of quantifying the input parameters for the SCM were assessed. While a full SCM for cobalt sorption on these complex environmental substrates is not yet possible, the basic applicability and predictive capability of this type of modeling is demonstrated. A principal requirement to further develop the modeling approach is adequate models for cobalt sorption on component mineral phases of complex environmental sorbents.

  4. Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra.

    Science.gov (United States)

    Shimada, Toru; Hasegawa, Takeshi

    2017-10-05

    The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pK a '. The determination of pK a ' is performed for various ionic strengths, which reveals the thermodynamic acid constant (pK a =7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of -1 and the blue form that of -2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra

    Science.gov (United States)

    Shimada, Toru; Hasegawa, Takeshi

    2017-10-01

    The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pKa‧. The determination of pKa‧ is performed for various ionic strengths, which reveals the thermodynamic acid constant (pKa = 7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of - 1 and the blue form that of - 2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed.

  6. Accurate reconstruction of the jV-characteristic of organic solar cells from measurements of the external quantum efficiency

    Science.gov (United States)

    Meyer, Toni; Körner, Christian; Vandewal, Koen; Leo, Karl

    2018-04-01

    In two terminal tandem solar cells, the current density - voltage (jV) characteristic of the individual subcells is typically not directly measurable, but often required for a rigorous device characterization. In this work, we reconstruct the jV-characteristic of organic solar cells from measurements of the external quantum efficiency under applied bias voltages and illumination. We show that it is necessary to perform a bias irradiance variation at each voltage and subsequently conduct a mathematical correction of the differential to the absolute external quantum efficiency to obtain an accurate jV-characteristic. Furthermore, we show that measuring the external quantum efficiency as a function of voltage for a single bias irradiance of 0.36 AM1.5g equivalent sun provides a good approximation of the photocurrent density over voltage curve. The method is tested on a selection of efficient, common single-junctions. The obtained conclusions can easily be transferred to multi-junction devices with serially connected subcells.

  7. Quantum mechanics

    International Nuclear Information System (INIS)

    Basdevant, J.L.; Dalibard, J.; Joffre, M.

    2008-01-01

    All physics is quantum from elementary particles to stars and to the big-bang via semi-conductors and chemistry. This theory is very subtle and we are not able to explain it without the help of mathematic tools. This book presents the principles of quantum mechanics and describes its mathematical formalism (wave function, Schroedinger equation, quantum operators, spin, Hamiltonians, collisions,..). We find numerous applications in the fields of new technologies (maser, quantum computer, cryptography,..) and in astrophysics. A series of about 90 exercises with their answers is included. This book is based on a physics course at a graduate level. (A.C.)

  8. Special report: a century of chemistry. History of sciences: Max Planck and the birth of quantum mechanics

    International Nuclear Information System (INIS)

    Boudenot, J.C.

    2000-01-01

    In 1892 Lord Kelvin said 'that the fundamental concepts of physics had been established'. However, quantum mechanics in 1900, and relativity in 1905 were going to profoundly upset this science. Jean-Claude Boudenot allows us to relive the essential discoveries, which have given rise to the majority of the technologies of the 20. century through the life of Max Planck (1858-1947). The first scientific hit of M.Planck was to solve the problem of the black body at the turn of last century, he postulated that the exchange of energy between radiation and the walls of the cavity had the form of a flow of very small and indivisible quantities of energy called energy quantum. This discovery allowed him to receive the Nobel prize of physics in 1918

  9. High performance mode locking characteristics of single section quantum dash lasers.

    Science.gov (United States)

    Rosales, Ricardo; Murdoch, S G; Watts, R T; Merghem, K; Martinez, Anthony; Lelarge, Francois; Accard, Alain; Barry, L P; Ramdane, Abderrahim

    2012-04-09

    Mode locking features of single section quantum dash based lasers are investigated. Particular interest is given to the static spectral phase profile determining the shape of the mode locked pulses. The phase profile dependence on cavity length and injection current is experimentally evaluated, demonstrating the possibility of efficiently using the wide spectral bandwidth exhibited by these quantum dash structures for the generation of high peak power sub-picosecond pulses with low radio frequency linewidths.

  10. Spatial differences in hydrologic characteristics and water chemistry of a temperate coastal plain peatland: The Great Dismal Swamp, USA

    Science.gov (United States)

    Speiran, Gary K.; Wurster, Frederick C.

    2016-01-01

    Spatial differences in hydrologic processes and geochemistry across forested peatlands control the response of the wetland-community species and resiliency to natural and anthropogenic disturbances. Knowing these controls is essential to effectively managing peatlands as resilient wetland habitats. The Great Dismal Swamp is a 45,325 hectare peatland in the Atlantic Coastal Plain of Virginia and North Carolina, USA, managed by the U.S. Fish and Wildlife Service. The existing forest-species distribution is a product of timber harvesting, hydrologic alteration by canal and road construction, and wildfires. Since 2009, studies of hydrologic and geochemical controls have expanded knowledge of groundwater flow paths, water chemistry, response to precipitation events, and characteristics of the peat. Dominant hydrologic and geochemical controls include (1) the gradual slope in land surface, (2) vertical differences in the hydraulic characteristics of the peat, (3) the proximity of lateral groundwater and small stream inflows from uplands, (4) the presence of an extensive canal and road network, and (5) small, adjustable-height dams on the canals. Although upland sources provide some surface water and lateral groundwater inflow to western parts of the swamp, direct groundwater recharge by precipitation is the major source of water throughout the swamp and the only source in many areas. Additionally, the proximity and type of upland water sources affect water levels and nutrient concentrations in canal water and groundwater. Where streams are a dominant upland source, variations in groundwater levels and nutrient concentrations are greater than where recharge by precipitation is the primary water source. Where upland groundwater is a dominant source, water levels are more stable. Because the species distribution of forest communities in the Swamp is strongly influenced by these controls, swamp managers are beginning to incorporate this knowledge into forest, water, and fire

  11. Multi-scale multi-physics computational chemistry simulation based on ultra-accelerated quantum chemical molecular dynamics method for structural materials in boiling water reactor

    International Nuclear Information System (INIS)

    Miyamoto, Akira; Sato, Etsuko; Sato, Ryo; Inaba, Kenji; Hatakeyama, Nozomu

    2014-01-01

    In collaboration with experimental experts we have reported in the present conference (Hatakeyama, N. et al., “Experiment-integrated multi-scale, multi-physics computational chemistry simulation applied to corrosion behaviour of BWR structural materials”) the results of multi-scale multi-physics computational chemistry simulations applied to the corrosion behaviour of BWR structural materials. In macro-scale, a macroscopic simulator of anode polarization curve was developed to solve the spatially one-dimensional electrochemical equations on the material surface in continuum level in order to understand the corrosion behaviour of typical BWR structural material, SUS304. The experimental anode polarization behaviours of each pure metal were reproduced by fitting all the rates of electrochemical reactions and then the anode polarization curve of SUS304 was calculated by using the same parameters and found to reproduce the experimental behaviour successfully. In meso-scale, a kinetic Monte Carlo (KMC) simulator was applied to an actual-time simulation of the morphological corrosion behaviour under the influence of an applied voltage. In micro-scale, an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) code was applied to various metallic oxide surfaces of Fe 2 O 3 , Fe 3 O 4 , Cr 2 O 3 modelled as same as water molecules and dissolved metallic ions on the surfaces, then the dissolution and segregation behaviours were successfully simulated dynamically by using UA-QCMD. In this paper we describe details of the multi-scale, multi-physics computational chemistry method especially the UA-QCMD method. This method is approximately 10,000,000 times faster than conventional first-principles molecular dynamics methods based on density-functional theory (DFT), and the accuracy was also validated for various metals and metal oxides compared with DFT results. To assure multi-scale multi-physics computational chemistry simulation based on the UA-QCMD method for

  12. Topological edge states and impurities: Manifestation in the local static and dynamical characteristics of dimerized quantum chains

    Science.gov (United States)

    Zvyagin, A. A.

    2018-04-01

    Based on the results of exact analytic calculations, we show that topological edge states and impurities in quantum dimerized chains manifest themselves in various local static and dynamical characteristics, which can be measured in experiments. In particular, topological edge states can be observed in the magnetic field behavior of the local magnetization or magnetic susceptibility of dimerized spin chains as jumps (for the magnetization) and features (for the static susceptibility) at zero field. In contrast, impurities reveal themselves in similar jumps and features, however, at nonzero values of the critical field. We also show that dynamical characteristics of dimerized quantum chains also manifest the features, related to the topological edge states and impurities. Those features, as a rule, can be seen more sharply than the manifestation of bulk extended states in, e.g., the dynamical local susceptibility. Such peculiarities can be observed in one-dimensional dimerized spin chains, e.g., in NMR experiments, or in various realizations of quantum dimerized chains in optical experiments.

  13. Surface chemistry and density distribution influence on visible luminescence of silicon quantum dots: an experimental and theoretical approach.

    Science.gov (United States)

    Dutt, Ateet; Matsumoto, Yasuhiro; Santana-Rodríguez, G; Ramos, Estrella; Monroy, B Marel; Santoyo Salazar, J

    2017-01-04

    The impact of the surface reconstruction of the density distribution and photoluminescence of silicon quantum dots (QDs) embedded in a silicon oxide matrix (SiO x ) has been studied. Annealing treatments carried out on the as-deposited samples provoked the effusion of hydrogen species. Moreover, depending on the surrounding density and coalescence of QDs, they resulted in a change in the average size of the particles depending on the initial local environment. The shift in the luminescence spectra all over the visible region (blue, green and red) shows a strong dependence on the resultant change in the size and/or the passivation environment of QDs. Density functional theoretical (DFT) calculations support this fact and explain the possible electronic transitions (HOMO-LUMO gap) involved. Passivation in the presence of oxygen species lowers the band gap of Si 29 and Si 35 nanoclusters up to 1.7 eV, whereas, surface passivation in the environment of hydrogen species increases the band gap up to 4.4 eV. These results show a good agreement with the quantum confinement model described in this work and explain the shift in the luminescence all over the visible region. The results reported here offer vital insight into the mechanism of emission from silicon quantum dots which has been one of the most debated topics in the last two decades. QDs with multiple size distribution in different local environments (band gap) observed in this work could be used for the fabrication of light emission diodes (LEDs) or shift-conversion thin films in third generation efficient tandem solar cells for the maximum absorption of the solar spectrum in different wavelength regions.

  14. Cold chemistry with ionic partners: quantum features of HeH+(1Σ) with H(1S) at ultralow energies.

    Science.gov (United States)

    Bovino, S; Tacconi, M; Gianturco, F A

    2011-07-28

    Quantum reactive calculations are presented for an ion-atom reaction involving the HeH(+)cation and its destruction via a barrierless interaction with H atoms. The range of collision energies considered is that of a cold trap regime (around and below millikelvin) where the ionic partner could be spatially confined. Specific resonant features caused by the interplay of the strong ionic interaction with the very slow partners' dynamics are found and analyzed. Indications are also given on the consequences of the abstraction mechanism that acts for this reaction at low energies. © 2011 American Chemical Society

  15. Understanding the sequence preference of recurrent RNA building blocks using quantum chemistry: The intrastrand RNA dinucleotide platform

    Czech Academy of Sciences Publication Activity Database

    Mládek, Arnošt; Šponer, Judit E.; Kulhánek, P.; Lu, X.-J.; Olson, W.K.; Šponer, Jiří

    2012-01-01

    Roč. 8, č. 1 (2012), s. 335-347 ISSN 1549-9618 R&D Projects: GA AV ČR(CZ) IAA400040802; GA ČR(CZ) GAP208/10/2302; GA ČR(CZ) GA203/09/1476; GA ČR(CZ) GAP208/11/1822; GA ČR(CZ) GD203/09/H046 Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702 Keywords : RNA dinucleotide platform * quantum-chemical calculation Subject RIV: BO - Biophysics Impact factor: 5.389, year: 2012

  16. The quantum gamble

    CERN Document Server

    Boeyens, Jan C A

    2016-01-01

    This volume, written by a highly cited author, presents the history of quantum theory together with open questions and remaining problems in terms of the plausibility of quantum chemistry and physics. It also provides insights into the theory of matter-wave mechanics. The content is aimed at students and lecturers in chemistry, physics and the philosophy of science.

  17. Quantum characteristics of occurrence scattering time in two-component non-ideal plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Woo-Pyo [Department of Electronics Engineering, Catholic University of Daegu, Hayang, 712-702 (Korea, Republic of); Jung, Young-Dae, E-mail: ydjung@hanyang.ac.kr [Department of Applied Physics and Department of Bionanotechnology, Hanyang University, Ansan, Kyunggi-Do 15588 (Korea, Republic of); Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY 12180-3590 (United States)

    2015-10-30

    The quantum diffraction and plasma screening effects on the occurrence time for the collision process are investigated in two-component non-ideal plasmas. The micropotential model taking into account the quantum diffraction and screening with the eikonal analysis is employed to derive the occurrence time as functions of the collision energy, density parameter, Debye length, de Broglie wavelength, and scattering angle. It is shown that the occurrence time for forward scattering directions decreases the tendency of time-advance with increasing scattering angle and de Broglie wavelength. However, it is found that the occurrence time shows the oscillatory time-advance and time-retarded behaviors with increasing scattering angle. It is found that the plasma screening effect enhances the tendency of time-advance on the occurrence time for forward scattering regions. It is also shown the quantum diffraction effect suppresses the occurrence time advance for forward scattering angles. In addition, it is shown that the occurrence time advance decreases with an increase of the collision energy. - Highlights: • The quantum diffraction and screening effects on the occurrence scattering time are investigated in non-ideal plasmas. • It is shown the quantum diffraction effect suppresses the occurrence time advance for forward scattering angles. • It is found that the plasma screening effect enhances the tendency of time-advance on the occurrence time.

  18. Quantum physics for beginners

    CERN Document Server

    Ficek, Zbigniew

    2016-01-01

    The textbook introduces students to the main ideas of quantum physics and the basic mathematical methods and techniques used in the fields of advanced quantum physics, atomic physics, laser physics, nanotechnology, quantum chemistry, and theoretical mathematics. The textbook explains how microscopic objects (particles) behave in unusual ways, giving rise to what's called quantum effects. It contains a wide range of tutorial problems from simple confidence-builders to fairly challenging exercises that provide adequate understanding of the basic concepts of quantum physics.

  19. Canopy Chemistry (OTTER)

    Data.gov (United States)

    National Aeronautics and Space Administration — ABSTRACT: Canopy characteristics: leaf chemistry, specific leaf area, LAI, PAR, IPAR, NPP, standing biomass--see also: Meteorology (OTTER) for associated...

  20. Quantum chemistry of solids and materials technology: solid-phase compounds of d- and f-elements

    International Nuclear Information System (INIS)

    Gubanov, V.A.

    1988-01-01

    The results of studies aimed at the development of methods of theoretical calculations of the electronic structure of solid phase compounds of α- and f-elements and the modelling of physicochemical properties of materials developed on their basis, are presented. The possibilities of cluster and zone calculations of the electronic structure of refractory compounds of d-metals with light elements are considered. The regularities of changes in the chemical bond and properties during crystal lattice alloying with metals, metalloids are found. The methods of quantum chemical modeling of optically active and luminescent materials on the base of oxides, fluorides, chalcogenides of d- and f-metals are developed. The compositions of new optically active compositions and protective coatings are suggested. New approaches to the study of magnetic properties of metals, alloys and compounds are developed. The results of calculations of the energy spectra of high-temperature oxide superconductors are given

  1. Effect of active medium inhomogeneity on lasing characteristics of InAs/InP quantum-dash lasers

    KAUST Repository

    Khan, Mohammed Zahed Mustafa

    2010-01-01

    The authors report on the effect of quantum-dash (Qdash) inhomogeneity on the characteristics of InAs/InP Qdash laser utilizing a single state rate equation model. The inhomogeneity is assumed to follow the Gaussian approximation. From our observation, an increased in Qdash inhomogeneity results in increasing of threshold current density and redshifting of the peak lasing wavelength. The lasing linewidth of the Qdash lasers has also found to increase under large injection current, attaining a full width at half maximum (FWHM) of ~ 17 nm.

  2. In vivo study of immunogenicity and kinetic characteristics of a quantum dot-labelled baculovirus.

    Science.gov (United States)

    Wang, Meng; Zheng, Zhenhua; Meng, Jin; Wang, Han; He, Man; Zhang, Fuxian; Liu, Yan; Hu, Bin; He, Zike; Hu, Qinxue; Wang, Hanzhong

    2015-09-01

    Nanomaterials conjugated with biomacromolecules, including viruses, have great potential for in vivo applications. Therefore, it is important to evaluate the safety of nanoparticle-conjugated macromolecule biomaterials (Nano-mbio). Although a number of studies have assessed the risks of nanoparticles and macromolecule biomaterials in living bodies, only a few of them investigated Nano-mbios. Here we evaluated the in vivo safety profile of a quantum dot-conjugated baculovirus (Bq), a promising new Nano-mbio, in mice. Each animal was injected twice intraperitoneally with 50 μg virus protein labelled with around 3*10(-5)nmol conjugated qds. Control animals were injected with PBS, quantum dots, baculovirus, or a mixture of quantum dots and baculovirus. Blood, tissues and body weight were analysed at a series of time points following both the first and the second injections. It turned out that the appearance and behaviour of the mice injected with Bq were similar to those injected with baculovirus alone. However, combination of baculovirus and quantum dot (conjugated or simply mixed) significantly induced stronger adaptive immune responses, and lead to a faster accumulation and longer existence of Cd in the kidneys. Thus, despite the fact that both quantum dot and baculovirus have been claimed to be safe in vivo, applications of Bq in vivo should be cautious. To our knowledge, this is the first study examining the interaction between a nanoparticle-conjugated virus and a living body from a safety perspective, providing a basis for in vivo application of other Nano-mbios. Copyright © 2015 Elsevier Ltd. All rights reserved.

  3. Adsorption Energies of Carbon, Nitrogen, and Oxygen Atoms on the Low-temperature Amorphous Water Ice: A Systematic Estimation from Quantum Chemistry Calculations

    Science.gov (United States)

    Shimonishi, Takashi; Nakatani, Naoki; Furuya, Kenji; Hama, Tetsuya

    2018-03-01

    We propose a new simple computational model to estimate the adsorption energies of atoms and molecules to low-temperature amorphous water ice, and we present the adsorption energies of carbon (3 P), nitrogen (4 S), and oxygen (3 P) atoms based on quantum chemistry calculations. The adsorption energies were estimated to be 14,100 ± 420 K for carbon, 400 ± 30 K for nitrogen, and 1440 ± 160 K for oxygen. The adsorption energy of oxygen is consistent with experimentally reported values. We found that the binding of a nitrogen atom is purely physisorption, while that of a carbon atom is chemisorption, in which a chemical bond to an O atom of a water molecule is formed. That of an oxygen atom has a dual character, with both physisorption and chemisorption. The chemisorption of atomic carbon also implies the possibility of further chemical reactions to produce molecules bearing a C–O bond, though this may hinder the formation of methane on water ice via sequential hydrogenation of carbon atoms. These properties would have a large impact on the chemical evolution of carbon species in interstellar environments. We also investigated the effects of newly calculated adsorption energies on the chemical compositions of cold dense molecular clouds with the aid of gas-ice astrochemical simulations. We found that abundances of major nitrogen-bearing molecules, such as N2 and NH3, are significantly altered by applying the calculated adsorption energy, because nitrogen atoms can thermally diffuse on surfaces, even at 10 K.

  4. Coupled-cluster calculations for ground and excited states of closed- and open-shell nuclei using methods of quantum chemistry

    International Nuclear Information System (INIS)

    Wloch, Marta; Gour, Jeffrey R; Piecuch, Piotr; Dean, David J; Hjorth-Jensen, Morten; Papenbrock, Thomas

    2005-01-01

    We discuss large-scale ab initio calculations of ground and excited states of 16 O and preliminary calculations for 15 O and 17 O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we are able to obtain the virtually converged results for 16 O and promising results for 15 O and 17 O at the level of two-body interactions. The calculated properties other than binding and excitation energies include charge radius and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to seven or eight major oscillator shells, for which nontruncated shell-model calculations for nuclei with A = 15-17 active particles are presently not possible

  5. Support vector machine regression (LS-SVM)--an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data?

    Science.gov (United States)

    Balabin, Roman M; Lomakina, Ekaterina I

    2011-06-28

    A multilayer feed-forward artificial neural network (MLP-ANN) with a single, hidden layer that contains a finite number of neurons can be regarded as a universal non-linear approximator. Today, the ANN method and linear regression (MLR) model are widely used for quantum chemistry (QC) data analysis (e.g., thermochemistry) to improve their accuracy (e.g., Gaussian G2-G4, B3LYP/B3-LYP, X1, or W1 theoretical methods). In this study, an alternative approach based on support vector machines (SVMs) is used, the least squares support vector machine (LS-SVM) regression. It has been applied to ab initio (first principle) and density functional theory (DFT) quantum chemistry data. So, QC + SVM methodology is an alternative to QC + ANN one. The task of the study was to estimate the Møller-Plesset (MPn) or DFT (B3LYP, BLYP, BMK) energies calculated with large basis sets (e.g., 6-311G(3df,3pd)) using smaller ones (6-311G, 6-311G*, 6-311G**) plus molecular descriptors. A molecular set (BRM-208) containing a total of 208 organic molecules was constructed and used for the LS-SVM training, cross-validation, and testing. MP2, MP3, MP4(DQ), MP4(SDQ), and MP4/MP4(SDTQ) ab initio methods were tested. Hartree-Fock (HF/SCF) results were also reported for comparison. Furthermore, constitutional (CD: total number of atoms and mole fractions of different atoms) and quantum-chemical (QD: HOMO-LUMO gap, dipole moment, average polarizability, and quadrupole moment) molecular descriptors were used for the building of the LS-SVM calibration model. Prediction accuracies (MADs) of 1.62 ± 0.51 and 0.85 ± 0.24 kcal mol(-1) (1 kcal mol(-1) = 4.184 kJ mol(-1)) were reached for SVM-based approximations of ab initio and DFT energies, respectively. The LS-SVM model was more accurate than the MLR model. A comparison with the artificial neural network approach shows that the accuracy of the LS-SVM method is similar to the accuracy of ANN. The extrapolation and interpolation results show that LS-SVM is

  6. Nano-design of quantum dot-based photocatalysts for hydrogen generation using advanced surface molecular chemistry

    KAUST Repository

    Yu, Weili; Noureldine, Dalal; Isimjan, Tayirjan T.; Lin, Bin; Del Gobbo, Silvano; Abulikemu, Mutalifu; Hedhili, Mohamed N.; Anjum, Dalaver H.; Takanabe, Kazuhiro

    2015-01-01

    Efficient photocatalytic hydrogen generation in a suspension system requires a sophisticated nano-device that combines a photon absorber with effective redox catalysts. This study demonstrates an innovative molecular linking strategy for fabricating photocatalytic materials that allow effective charge separation of excited carriers, followed by efficient hydrogen evolution. The method for the sequential replacement of ligands with appropriate molecules developed in this study tethers both quantum dots (QDs), as photosensitizers, and metal nanoparticles, as hydrogen evolution catalysts, to TiO2 surfaces in a controlled manner at the nano-level. Combining hydrophobic and hydrophilic interactions on the surface, CdSe-ZnS core-shell QDs and an Au-Pt alloy were attached to TiO2 without overlapping during the synthesis. The resultant nano-photocatalysts achieved substantially high-performance visible-light-driven photocatalysis for hydrogen evolution. All syntheses were conducted at room temperature and in ambient air, providing a promising route for fabricating visible-light-responsive photocatalysts.

  7. Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Vlcek, Lukas [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Uhlik, Filip [Charles Univ., Prague (Czech Republic); Moucka, Filip [Purkinje Univ. (Czech Republic); Nezbeda, Ivo [Purkinje Univ. (Czech Republic); Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic); Chialvo, Ariel A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-12-16

    We evaluate the ability of selected classical molecular models to describe the thermodynamic and structural aspects of gas-phase hydration of alkali halide ions and the formation of small water clusters. To understand the effect of many-body interactions (polarization) and charge penetration effects on the accuracy of a force field, we perform Monte Carlo simulations with three rigid water models using different functional forms to account for these effects: (i) point charge non-polarizable SPC/E, (ii) Drude point charge polarizable SWM4- DP, and (iii) Drude Gaussian charge polarizable BK3. Model predictions are compared with experimental Gibbs free energies and enthalpies of ion hydration, and with microscopic structural properties obtained from quantum DFT calculations. We find that all three models provide comparable predictions for pure water clusters and cation hydration, but differ significantly in their description of anion hydration. None of the investigated classical force fields can consistently and quantitatively reproduce the experimental gas phase hydration thermodynamics. The outcome of this study highlights the relation between the functional form that describes the effective intermolecular interactions and the accuracy of the resulting ion hydration properties.

  8. Boosting work characteristics and overall heat engine performance via shortcuts to adiabaticity: quantum and classical systems

    OpenAIRE

    Deng, Jiawen; Wang, Qing-hai; Liu, Zhihao; Hanggi, Peter; Gong, Jiangbin

    2013-01-01

    Under a general framework, shortcuts to adiabatic processes are shown to be possible in classical systems. We then study the distribution function of the work done on a small system initially prepared at thermal equilibrium. It is found that the work fluctuations can be significantly reduced via shortcuts to adiabatic processes. For example, in the classical case probabilities of having very large or almost zero work values are suppressed. In the quantum case negative work may be totally remo...

  9. Characteristics of quantum dash laser under the rate equation model framework

    KAUST Repository

    Khan, Mohammed Zahed Mustafa

    2010-09-01

    The authors present a numerical model to study the carrier dynamics of InAs/InP quantum dash (QDash) lasers. The model is based on single-state rate equations, which incorporates both, the homogeneous and the inhomogeneous broadening of lasing spectra. The numerical technique also considers the unique features of the QDash gain medium. This model has been applied successfully to analyze the laser spectra of QDash laser. ©2010 IEEE.

  10. Radiation chemistry

    International Nuclear Information System (INIS)

    Rodgers, F.; Rodgers, M.A.

    1987-01-01

    The contents of this book include: Interaction of ionizing radiation with matter; Primary products in radiation chemistry; Theoretical aspects of radiation chemistry; Theories of the solvated electron; The radiation chemistry of gases; Radiation chemistry of colloidal aggregates; Radiation chemistry of the alkali halides; Radiation chemistry of polymers; Radiation chemistry of biopolymers; Radiation processing and sterilization; and Compound index

  11. Insight into the Extraction Mechanism of Americium(III) over Europium(III) with Pyridylpyrazole: A Relativistic Quantum Chemistry Study.

    Science.gov (United States)

    Kong, Xiang-He; Wu, Qun-Yan; Wang, Cong-Zhi; Lan, Jian-Hui; Chai, Zhi-Fang; Nie, Chang-Ming; Shi, Wei-Qun

    2018-05-10

    Separation of trivalent actinides (An(III)) and lanthanides (Ln(III)) is one of the most important steps in spent nuclear fuel reprocessing. However, it is very difficult and challenging to separate them due to their similar chemical properties. Recently the pyridylpyrazole ligand (PypzH) has been identified to show good separation ability toward Am(III) over Eu(III). In this work, to explore the Am(III)/Eu(III) separation mechanism of PypzH at the molecular level, the geometrical structures, bonding nature, and thermodynamic behaviors of the Am(III) and Eu(III) complexes with PypzH ligands modified by alkyl chains (Cn-PypzH, n = 2, 4, 8) have been systematically investigated using scalar relativistic density functional theory (DFT). According to the NBO (natural bonding orbital) and QTAIM (quantum theory of atoms in molecules) analyses, the M-N bonds exhibit a certain degree of covalent character, and more covalency appears in Am-N bonds compared to Eu-N bonds. Thermodynamic analyses suggest that the 1:1 extraction reaction, [M(NO 3 )(H 2 O) 6 ] 2+ + PypzH + 2NO 3 - → M(PypzH)(NO 3 ) 3 (H 2 O) + 5H 2 O, is the most suitable for Am(III)/Eu(III) separation. Furthermore, the extraction ability and the Am(III)/Eu(III) selectivity of the ligand PypzH is indeed enhanced by adding alkyl-substituted chains in agreement with experimental observations. Besides this, the nitrogen atom of pyrazole ring plays a more significant role in the extraction reactions related to Am(III)/Eu(III) separation compared to that of pyridine ring. This work could identify the mechanism of the Am(III)/Eu(III) selectivity of the ligand PypzH and provide valuable theoretical information for achieving an efficient Am(III)/Eu(III) separation process for spent nuclear fuel reprocessing.

  12. Spins in chemistry

    CERN Document Server

    McWeeny, Roy

    2004-01-01

    Originally delivered as a series of lectures, this volume systematically traces the evolution of the ""spin"" concept from its role in quantum mechanics to its assimilation into the field of chemistry. Author Roy McWeeny presents an in-depth illustration of the deductive methods of quantum theory and their application to spins in chemistry, following the path from the earliest concepts to the sophisticated physical methods employed in the investigation of molecular structure and properties. Starting with the origin and development of the spin concept, the text advances to an examination of sp

  13. Activation of CH4 by Th(+) as studied by guided ion beam mass spectrometry and quantum chemistry.

    Science.gov (United States)

    Cox, Richard M; Armentrout, P B; de Jong, Wibe A

    2015-04-06

    The reaction of atomic thorium cations with CH4 (CD4) and the collision-induced dissociation (CID) of ThCH4(+) with Xe are studied using guided ion beam tandem mass spectrometry. In the methane reactions at low energies, ThCH2(+) (ThCD2(+)) is the only product; however, the energy dependence of the cross-section is inconsistent with a barrierless exothermic reaction as previously assumed on the basis of ion cyclotron resonance mass spectrometry results. The dominant product at higher energies is ThH(+) (ThD(+)), with ThCH3(+) (ThCD3(+)) having a similar threshold energy. The latter product subsequently decomposes at still higher energies to ThCH(+) (ThCD(+)). CID of ThCH4(+) yields atomic Th(+) as the exclusive product. The cross-sections of all product ions are modeled to provide 0 K bond dissociation energies (in eV) of D0(Th(+)-H) ≥ 2.25 ± 0.18, D0(Th(+)-CH) = 6.19 ± 0.16, D0(Th(+)-CH2) ≥ 4.54 ± 0.09, D0(Th(+)-CH3) = 2.60 ± 0.30, and D0(Th(+)-CH4) = 0.47 ± 0.05. Quantum chemical calculations at several levels of theory are used to explore the potential energy surfaces for activation of methane by Th(+), and the effects of spin-orbit coupling are carefully considered. When spin-orbit coupling is explicitly considered, a barrier for C-H bond activation that is consistent with the threshold measured for ThCH2(+) formation (0.17 ± 0.02 eV) is found at all levels of theory, whereas this barrier is observed only at the BHLYP and CCSD(T) levels otherwise. The observation that the CID of the ThCH4(+) complex produces Th(+) as the only product with a threshold of 0.47 eV indicates that this species has a Th(+)(CH4) structure, which is also consistent with a barrier for C-H bond activation. This barrier is thought to exist as a result of the mixed ((4)F,(2)D) electronic character of the Th(+) J = (3)/2 ground level combined with extensive spin-orbit effects.

  14. Formation of Carbon Nanotube Based Gears: Quantum Chemistry and Molecular Mechanics Study of the Electrophilic Addition of o-Benzyne to Fullerenes, Graphene, and Nanotubes

    Science.gov (United States)

    Jaffe, Richard; Han, Jie; Globus, Al; Chancellor, Marisa K. (Technical Monitor)

    1997-01-01

    Considerable progress has been made in recent years in chemical functionalization of fullerene molecules. In some cases, the predominant reaction products are different from those obtained (using the same reactants) from polycyclic aromatic hydrocarbons (PAHs). One such example is the cycloaddition of o-benzyne to C60. It is well established that benzyne adds across one of the rings in naphthalene, anthracene and other PAHs forming the [2+4] cycloaddition product (benzobicyclo[2.2.2.]-octatriene with naphthalene and triptycene with anthracene). However, Hoke et al demonstrated that the only reaction path for o-benzyne with C60 leads to the [2+2] cycloaddition product in which benzyne adds across one of the interpentagonal bonds (forming a cyclobutene ring in the process). Either reaction product results in a loss of aromaticity and distortion of the PAH or fullerene substrate, and in a loss of strain in the benzyne. It is not clear, however, why different products are preferred in these cases. In the current paper, we consider the stability of benzyne-nanotube adducts and the ability of Brenner's potential energy model to describe the structure and stability of these adducts. The Brenner potential has been widely used for describing diamondoid and graphitic carbon. Recently it has also been used for molecular mechanics and molecular dynamics simulations of fullerenes and nanotubes. However, it has not been tested for the case of functionalized fullerenes (especially with highly strained geometries). We use the Brenner potential for our companion nanogear simulations and believe that it should be calibrated to insure that those simulations are physically reasonable. In the present work, Density Functional theory (DFT) calculations are used to determine the preferred geometric structures and energetics for this calibration. The DFT method is a kind of ab initio quantum chemistry method for determining the electronic structure of molecules. For a given basis set

  15. Colloquium: Non-Markovian dynamics in open quantum systems

    Science.gov (United States)

    Breuer, Heinz-Peter; Laine, Elsi-Mari; Piilo, Jyrki; Vacchini, Bassano

    2016-04-01

    The dynamical behavior of open quantum systems plays a key role in many applications of quantum mechanics, examples ranging from fundamental problems, such as the environment-induced decay of quantum coherence and relaxation in many-body systems, to applications in condensed matter theory, quantum transport, quantum chemistry, and quantum information. In close analogy to a classical Markovian stochastic process, the interaction of an open quantum system with a noisy environment is often modeled phenomenologically by means of a dynamical semigroup with a corresponding time-independent generator in Lindblad form, which describes a memoryless dynamics of the open system typically leading to an irreversible loss of characteristic quantum features. However, in many applications open systems exhibit pronounced memory effects and a revival of genuine quantum properties such as quantum coherence, correlations, and entanglement. Here recent theoretical results on the rich non-Markovian quantum dynamics of open systems are discussed, paying particular attention to the rigorous mathematical definition, to the physical interpretation and classification, as well as to the quantification of quantum memory effects. The general theory is illustrated by a series of physical examples. The analysis reveals that memory effects of the open system dynamics reflect characteristic features of the environment which opens a new perspective for applications, namely, to exploit a small open system as a quantum probe signifying nontrivial features of the environment it is interacting with. This Colloquium further explores the various physical sources of non-Markovian quantum dynamics, such as structured environmental spectral densities, nonlocal correlations between environmental degrees of freedom, and correlations in the initial system-environment state, in addition to developing schemes for their local detection. Recent experiments addressing the detection, quantification, and control of

  16. Exploiting the optical and luminescence characteristic of quantum dots for optical device fabrication

    Science.gov (United States)

    Suriyaprakash, Jagadeesh; Qiao, Ting Ting

    2018-02-01

    One can design a robust optical device by engineering the optical band gap of the quantum dots (QDs) owing to their size-tunable quantum confinement effect. To do this, understanding the optical effects of QDs and composite materials is crucial. In this context, various sizes (2.8-4.2 nm) of CdSe QDs-PMMA nanocomposite are fabricated in a two-step process and their absorbance, luminescence and optical constants studied systematically. The ellipsometry spectroscopic analysis exhibits the heterogeneous medium feature of Ψ value and also the measured refractive index (1.51-1.59) values are increased with decreased band gap (2.24-2.10 eV). The observed red shift in the UV-Vis and photoluminescence spectra is indicative of early stage CdSe QD followed by a nucleation process of bigger size QD. In addition, the growth kinetics of the reaction and the band gap of the QDs are evaluated with respect to the time to testify the colloidal QDs formation. The thickness and QD composition of the nanocomposite thin films calculated by effective medium approximation are 100 nm and 8-12%, respectively. Morphology and structural feature transmission electron microscopy study of the fabricated nanocomposite demonstrated that spherical CdSe QDs are well dispersed in PMMA.

  17. Quantum mechanics. Textbook for students of physics, mathematics and physical chemistry. 4. ed. Quantenmechanik. Studienbuch fuer Studierende der Physik, Mathematik und Physikalischen Chemie

    Energy Technology Data Exchange (ETDEWEB)

    Grawert, G.

    1985-01-01

    The aim of the textbook now present in fourth edition is the representation of the fundamental physical concepts of the theory of quantum mechanics. It is confined to the nonrelativistic quantum mechanics; however also themes are treated which are in an extended form important just for quantum field theory up to the modern development. (orig./HSI). With 22 figs.

  18. Quantum mechanics. Textbook for students of physics, mathematics and physical chemistry. Quantenmechanik. Studienbuch fuer Studierende der Physik, Mathematik und Physikalischen Chemie

    Energy Technology Data Exchange (ETDEWEB)

    Grawert, G. (Marburg Univ. (Germany, F.R.). Fachbereich 13 - Physik)

    1989-01-01

    The aim of the textbook now present in fifth edition is the representation of the fundamental physical concepts of the theory of quantum mechanics. It is confined to the nonrelativistic quantum mechanics; however also themes are treated which are in an extended form important just for quantum field theory up to the modern development. (orig.) With 22 figs.

  19. Discovery of a general method of solving the Schrödinger and dirac equations that opens a way to accurately predictive quantum chemistry.

    Science.gov (United States)

    Nakatsuji, Hiroshi

    2012-09-18

    Just as Newtonian law governs classical physics, the Schrödinger equation (SE) and the relativistic Dirac equation (DE) rule the world of chemistry. So, if we can solve these equations accurately, we can use computation to predict chemistry precisely. However, for approximately 80 years after the discovery of these equations, chemists believed that they could not solve SE and DE for atoms and molecules that included many electrons. This Account reviews ideas developed over the past decade to further the goal of predictive quantum chemistry. Between 2000 and 2005, I discovered a general method of solving the SE and DE accurately. As a first inspiration, I formulated the structure of the exact wave function of the SE in a compact mathematical form. The explicit inclusion of the exact wave function's structure within the variational space allows for the calculation of the exact wave function as a solution of the variational method. Although this process sounds almost impossible, it is indeed possible, and I have published several formulations and applied them to solve the full configuration interaction (CI) with a very small number of variables. However, when I examined analytical solutions for atoms and molecules, the Hamiltonian integrals in their secular equations diverged. This singularity problem occurred in all atoms and molecules because it originates from the singularity of the Coulomb potential in their Hamiltonians. To overcome this problem, I first introduced the inverse SE and then the scaled SE. The latter simpler idea led to immediate and surprisingly accurate solution for the SEs of the hydrogen atom, helium atom, and hydrogen molecule. The free complement (FC) method, also called the free iterative CI (free ICI) method, was efficient for solving the SEs. In the FC method, the basis functions that span the exact wave function are produced by the Hamiltonian of the system and the zeroth-order wave function. These basis functions are called complement

  20. Relationship between the Macroscopic and Quantum Characteristics of Dynamic Viscosity for Hydrocarbons upon the Compensation Effect

    Science.gov (United States)

    Dolomatov, M. Yu.; Kovaleva, E. A.; Khamidullina, D. A.

    2018-05-01

    An approach that allows the calculation of dynamic viscosity for liquid hydrocarbons from quantum (ionization energies) and molecular (Wiener topological indices) parameters is proposed. A physical relationship is revealed between ionization and the energies of viscous flow activation. This relationship is due to the contribution from the dispersion component of Van der Waals forces to intermolecular interaction. A two-parameter dependence of the energy of viscous flow activation, energy of ionization, and Wiener topological indices is obtained. The dynamic viscosities of liquid hydrocarbons can be calculated from the kinetic compensation effect of dynamic viscosity, which indicates a relationship between the energy of activation and the Arrhenius pre-exponental factor of the Frenkel-Eyring hole model. Calculation results are confirmed through statistical processing of the experimental data.

  1. Analysis of dual-mode lasing characteristics in a 1310-nm optically injected quantum dot distributed feedback laser

    Science.gov (United States)

    Raghunathan, R.; Olinger, J.; Hurtado, A.; Grillot, F.; Kovanis, V.; Lester, L. F.

    2015-03-01

    Recent work has shown the Quantum Dot (QD) material system to be well-suited to support dual-mode lasing. In particular, optical injection from a master laser (ML) into the residual Fabry-Perot (FP) modes of a 1310 nm Quantum Dot Distributed Feedback (QD-DFB) laser has been recently demonstrated to offer a highly reliable platform for stable dual-mode lasing operation. External controls on the ML, such as operating temperature and bias current, can be used to precisely adjust the spacing between the two lasing modes. This tunability of modeseparation is very promising for a range of applications requiring the generation of microwave, millimeter wave and terahertz signals. Considering the versatility and utility of such a scheme, it is imperative to acquire a deeper understanding of the factors that influence the dual-mode lasing process, in order to optimize performance. Toward this end, this paper seeks to further our understanding of the optically-injected dual-mode lasing mechanism. For fixed values of optical power injected into each FP residual mode and wavelength detuning, the dual-mode lasing characteristics are analyzed with regard to important system parameters such as the position and the intensity of the injected residual mode (relative to the Bragg and the other residual FP modes of the device) for two similarly-fabricated QD-DFBs. Results indicate that for dual mode lasing spaced less than 5 nm apart, the relative intensity of the injected FP mode and intracavity noise levels are critical factors in determining dual mode lasing behavior. Insight into the dual-mode lasing characteristics could provide an important design guideline for the master and QD-DFB slave laser cavities.

  2. Chemistry with bigger, better atoms

    Indian Academy of Sciences (India)

    DELL

    Anshu Pandey. Solid State and Structural Chemistry Unit. Indian Institute of Science. H. Cd. Hg. U ? Page 2. Quantum Dots: A Coarse-grained view. • Quantum Dot Electronic Structure can be approximated remarkably well as a Spherical. Particle in a Box Problem ... The concept of stoichiometry still holds!!! Rekha M. et. al.

  3. Characteristics of the conductance of quantum waveguide containing an array of stubs: Numerical simulation

    International Nuclear Information System (INIS)

    Gu Benyuan.

    1994-11-01

    We present the numerical investigations on the conductance of the quantum waveguide containing an array of stubs with the use of the transfer matrix approach. The profiles of the conductance as functions of the stub length and of the Fermi wave number of electrons depend on the number of the stubs as also on the geometric configuration of the stubs. The conductance performance of this system for disordered stub lengths and disordered stub intervals is examined in detail. It is found that the localization length substantially depends on the type of disorder, the extent of disorder and the Fermi wave number of electrons. The influence of the stub interval disorder is less serious than that of the stub length disorder. For the same extent of disorder, the localization length associated with the stub length disorder is much shorter than that associated with the stub interval disorder. Root-mean-square value of the conductance fluctuations depends on the extent of disorder. We also present the statistical distribution of conductance fluctuations in this disorder network structure. It is found that the statistical distribution can be normal or log-normal, depending on the extent of disorder. Finally, we find that the additivity of the inverse of the localization lengths corresponding to the individual disorders and their combined disorder seems to be valid with good accuracy in the weak disorder regime. (author). 24 refs, 9 figs, 1 tab

  4. The synthesis of CdSe quantum dots with carboxyl group and study on their optical characteristics

    International Nuclear Information System (INIS)

    Ye, Chen; Park, Sangjoon; Kim, Jongsung

    2009-01-01

    Quantum dots are nanocrystal semiconductors which attract lots of research interests due to their peculiar optical properties. CdSe/ZnS quantum dots have been synthesized via pyrolysis of organometallic reagents. The color of the quantum dot changes from yellow-green to red as their size increases with reaction time. Photoluminescence quantum efficiency of CdSe quantum dots have been enhanced by passivating the surface of CdSe quantum dots with ZnS layers. Quantum dots are nanocrystal semiconductors which attract lots of research interests due to their peculiar optical properties. CdSe/ZnS quantum dots have been synthesized via pyrolysis of organometallic reagents. The color of the quantum dot changes from yellow-green to red as their size increases with reaction time. Photoluminescence quantum efficiency of CdSe quantum dots have been enhanced by passivating the surface of CdSe quantum dots with ZnS layers. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  5. Integrating Computational Chemistry into a Course in Classical Thermodynamics

    Science.gov (United States)

    Martini, Sheridan R.; Hartzell, Cynthia J.

    2015-01-01

    Computational chemistry is commonly addressed in the quantum mechanics course of undergraduate physical chemistry curricula. Since quantum mechanics traditionally follows the thermodynamics course, there is a lack of curricula relating computational chemistry to thermodynamics. A method integrating molecular modeling software into a semester long…

  6. National survey of molecular bacterial diversity of New Zealand groundwater: relationships between biodiversity, groundwater chemistry and aquifer characteristics.

    Science.gov (United States)

    Sirisena, Kosala A; Daughney, Christopher J; Moreau-Fournier, Magali; Ryan, Ken G; Chambers, Geoffrey K

    2013-12-01

    Groundwater is a vital component of rural and urban water supplies in New Zealand. Although extensive monitoring of chemical and physical properties is conducted due to the high demand for this valuable resource, current information on its bacterial content is limited. However, bacteria provide an immense contribution to drive the biogeochemical processes in the groundwater ecosystem as in any other ecosystem. Therefore, a proper understanding of bacterial diversity is crucial to assess the effectiveness of groundwater management policies. In this study, we investigated the bacterial community structure in NZ groundwater at a national scale using the terminal restriction fragment length polymorphism (T-RFLP) molecular profiling tool and determined the relationships between bacterial diversity and groundwater chemistry, geological parameters and human impact. Considerable bacterial diversity was present and the community structures were strongly related to groundwater chemistry, and in particular to redox potential and human impact, reflecting their potential influence on determination of bacterial diversity. Further, the mean residence time of groundwater also showed relationships with bacterial community structure. These novel findings pertaining to community composition and its relationships with environmental parameters will provide a strong foundation for qualitative exploration of the bacterial diversity in NZ groundwater in relation to sustainable management of this valuable resource. © 2013 Federation of European Microbiological Societies. Published by John Wiley & Sons Ltd. All rights reserved.

  7. comparative assessment of university chemistry undergraduate

    African Journals Online (AJOL)

    Temechegn

    The areas of chemistry covered are Introductory, Inorganic, Physical, Organic, and Quantum and ... various specialisations like Pure and Applied Chemistry, Analytical ... even engineering disciplines, a degree in chemistry can be the starting point. .... It is also to show the relevance of the instructional methods relative to the.

  8. Growth and optical characteristics of InAs quantum dot structures with tunnel injection quantum wells for 1.55 μ m high-speed lasers

    Science.gov (United States)

    Bauer, Sven; Sichkovskyi, Vitalii; Reithmaier, Johann Peter

    2018-06-01

    InP based lattice matched tunnel injection structures consisting of a InGaAs quantum well, InAlGaAs barrier and InAs quantum dots designed to emit at 1.55 μ m were grown by molecular beam epitaxy and investigated by photoluminescence spectroscopy and atomic force microscopy. The strong influence of quantum well and barrier thicknesses on the samples emission properties at low and room temperatures was investigated. The phenomenon of a decreased photoluminescence linewidth of tunnel injection structures compared to a reference InAs quantum dots sample could be explained by the selection of the emitting dots through the tunneling process. Morphological investigations have not revealed any effect of the injector well on the dot formation and their size distribution. The optimum TI structure design could be defined.

  9. Current-voltage characteristics of quantum-point contacts in the closed-channel regime: Transforming the bias voltage into an energy scale

    DEFF Research Database (Denmark)

    Gloos, K.; Utko, P.; Aagesen, M.

    2006-01-01

    We investigate the I(V) characteristics (current versus bias voltage) of side-gated quantum-point contacts, defined in GaAs/AlxGa1-xAs heterostructures. These point contacts are operated in the closed-channel regime, that is, at fixed gate voltages below zero-bias pinch-off for conductance. Our....... Such a built-in energy-voltage calibration allows us to distinguish between the different contributions to the electron transport across the pinched-off contact due to thermal activation or quantum tunneling. The first involves the height of the barrier, and the latter also its length. In the model that we...

  10. Bad chemistry

    OpenAIRE

    Petsko, Gregory A

    2004-01-01

    General chemistry courses haven't changed significantly in forty years. Because most basic chemistry students are premedical students, medical schools have enormous influence and could help us start all over again to create undergraduate chemistry education that works.

  11. Quantum-chemical calculation of energies and spectral characteristics of conformers in derivatives of phenylphosphine

    International Nuclear Information System (INIS)

    Chuvashev, D.D.; Ratovskii, G.V.; Zakzhevskii, V.G.

    1987-01-01

    The phenylphosphines PhPX 2 calculated by the MNDO method are characterized by two potential minima corresponding to the bisector and gonal conformations. For X = Cl, F, and C=N the bisector conformer predominates considerably, but for X = H and CH 3 the populations of the conformers are approximately the same. The characteristics of the electron transitions of the conformers found, determined by the CNDO/S method, differ substantially, which makes it possible to analyze the conformational compositions of arylphosphines by means of UV spectroscopy. In excited ππ* states the gonal conformation is characterized by a substantial donor effect of the PX 2 group, whereas the bisector conformation gives a certain acceptor effect

  12. Introduction to quantum graphs

    CERN Document Server

    Berkolaiko, Gregory

    2012-01-01

    A "quantum graph" is a graph considered as a one-dimensional complex and equipped with a differential operator ("Hamiltonian"). Quantum graphs arise naturally as simplified models in mathematics, physics, chemistry, and engineering when one considers propagation of waves of various nature through a quasi-one-dimensional (e.g., "meso-" or "nano-scale") system that looks like a thin neighborhood of a graph. Works that currently would be classified as discussing quantum graphs have been appearing since at least the 1930s, and since then, quantum graphs techniques have been applied successfully in various areas of mathematical physics, mathematics in general and its applications. One can mention, for instance, dynamical systems theory, control theory, quantum chaos, Anderson localization, microelectronics, photonic crystals, physical chemistry, nano-sciences, superconductivity theory, etc. Quantum graphs present many non-trivial mathematical challenges, which makes them dear to a mathematician's heart. Work on qu...

  13. The physical basis of chemistry

    CERN Document Server

    Warren, Warren S

    2000-01-01

    If the text you're using for general chemistry seems to lack sufficient mathematics and physics in its presentation of classical mechanics, molecular structure, and statistics, this complementary science series title may be just what you're looking for. Written for the advanced lower-division undergraduate chemistry course, The Physical Basis of Chemistry, Second Edition, offers students an opportunity to understand and enrich the understanding of physical chemistry with some quantum mechanics, the Boltzmann distribution, and spectroscopy. Posed and answered are questions concerning eve

  14. Interface and photoluminescence characteristics of graphene-(GaN/InGaN){sub n} multiple quantum wells hybrid structure

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Liancheng, E-mail: wanglc@semi.ac.cn, E-mail: lzq@semi.ac.cn, E-mail: zh.zhang@hebut.edu.cn [Engineering Product Development Pillar (EPD), Singapore University of Technology & Design (SUTD), 8 Somapah Road, Singapore 487372 (Singapore); Semiconductor Lighting Technology Research and Development Center, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083 (China); Mind Star (Beijing) Technology Co., Ltd., Zhongguancun South Street, Haidian District, No. 45 Hing Fat Building 1001, Beijing 100872 (China); Liu, Zhiqiang, E-mail: wanglc@semi.ac.cn, E-mail: lzq@semi.ac.cn, E-mail: zh.zhang@hebut.edu.cn; Tian, Ying Dong; Yi, Xiaoyan; Wang, Junxi; Li, Jinmin; Wang, Guohong [Semiconductor Lighting Technology Research and Development Center, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083 (China); Zhang, Zi-Hui, E-mail: wanglc@semi.ac.cn, E-mail: lzq@semi.ac.cn, E-mail: zh.zhang@hebut.edu.cn [Key Laboratory of Electronic Materials and Devices of Tianjin, School of Electronics and Information Engineering, Hebei University of Technology, Tianjin 300401 (China)

    2016-04-14

    The effects of graphene on the optical properties of active system, e.g., the InGaN/GaN multiple quantum wells, are thoroughly investigated and clarified. Here, we have investigated the mechanisms accounting for the photoluminescence reduction for the graphene covered GaN/InGaN multiple quantum wells hybrid structure. Compared to the bare multiple quantum wells, the photoluminescence intensity of graphene covered multiple quantum wells showed a 39% decrease after excluding the graphene absorption losses. The responsible mechanisms have been identified with the following factors: (1) the graphene two dimensional hole gas intensifies the polarization field in multiple quantum wells, thus steepening the quantum well band profile and causing hole-electron pairs to further separate; (2) a lower affinity of graphene compared to air leading to a weaker capability to confine the excited hot electrons in multiple quantum wells; and (3) exciton transfer through non-radiative energy transfer process. These factors are theoretically analysed based on advanced physical models of semiconductor devices calculations and experimentally verified by varying structural parameters, such as the indium fraction in multiple quantum wells and the thickness of the last GaN quantum barrier spacer layer.

  15. Substrate dependence of TM-polarized light emission characteristics of BAlGaN/AlN quantum wells

    Science.gov (United States)

    Park, Seoung-Hwan; Ahn, Doyeol

    2018-06-01

    To study the substrate dependence of light emission characteristics of transverse-magnetic (TM)-polarized light emitted from BAlGaN/AlN quantum wells (QWs) grown on GaN and AlN substrates were investigated theoretically. It is found that the topmost valence subband for QW structures grown on AlN substrate, is heavy hole state (HH1) while that for QW structures grown on GaN substrate is crystal-field split off light hole state (CL1), irrespective of the boron content. Since TM-polarized light emission is associated with the light hole state, the TM-polarized emission peak of BAlGaN/AlN QW structures grown on GaN substrate is expected to be much larger than that of the QW structure grown on AlN substrate. Also, both QW structures show that the spontaneous emission peak of BAlGaN/AlN QW structures would be improved with the inclusion of the boron. However, it rapidly begins to decrease when the boron content exceeds a critical value.

  16. Decay characteristics of electronic charged states of Si quantum dots as evaluated by an AFM/Kelvin probe technique

    International Nuclear Information System (INIS)

    Nishitani, Junichiro; Makihara, Katsunori; Ikeda, Mitsuhisa; Murakami, Hideki; Higashi, Seiichiro; Miyazaki, Seiichi

    2006-01-01

    Si quantum dots (Si-QDs) with an areal dot density of 8 x 10 11 cm -2 on SiO 2 have been prepared by the thermal decomposition of monosilane to characterize charged states of Si-QDs using AFM/Kelvin probe force microscopy (KFM). The temporal changes in the surface potential induced by electron charging and discharging at Si-QDs covered with a ∼ 2-nm-thick oxide layer have been measured. In electron charging and discharging at Si-QDs, a Rh-coated AFM tip was electrically biased in the range of - 5 to 5 V and scanned on the sample surface in a tapping mode. The surface potential changes on Si-QDs by electron injection and extraction were observable, while no potential change was detected elsewhere. The surface potential of charged Si-QDs decays with time at rates depending on charge injection conditions. The observed decay characteristics can be interpreted in terms of discharging of stored electrons in Si-QDs due to electron tunneling through the bottom oxide to the substrate and neutralization of stored holes due to recombination with electrons tunneling from the substrates. The defect generation in oxide is likely to be responsible for a fairly slow decay as observed in the case of electron extraction by the tip bias as high as + 4.8 V with respect to p-Si(100)

  17. The dynamic characteristics and linewidth enhancement factor of quasi-supercontinuum self-assembled quantum dot lasers

    KAUST Repository

    Tan, Cheeloon

    2009-09-01

    The theoretical analysis of optical gain and chirp characteristics of a semiconductor quantum dot (Qdot) broadband laser is presented. The model based on population rate equations, has been developed to investigate the multiple states lasing or quasi-supercontinuum lasing in InGaAs/GaAs Qdot laser. The model takes into account factors such as Qdot size fluctuation, finite carrier lifetime in each confined energy states, wetting layer induced nonconfined states and the presence of continuum states. Hence, calculation of the linewidth enhancement factor together with the variation of optical gain and index change across the spectrum of interest becomes critical to yield a basic understanding on the limitation of this new class of lasers. Such findings are important for the design of a practical single broadband laser diode for applications in low coherence interferometry sensing and optical fiber communications. Calculation results show that the linewidth enhancement factor from the ground state of broadband Qdot lasers (α ∼ 3) is slightly larger but in the same order of magnitude as compared to that of conventional Qdot lasers. The gain spectrum of the quasi-supercontinuum lasing system exhibits almost twice the bandwidth than conventional lasers but with comparable material differential gain (∼ 10-16 cm2) and material differential refractive index (∼ 10sup>-20 cm3 ) near current threshold. © 2009 IEEE.

  18. The dynamic characteristics and linewidth enhancement factor of quasi-supercontinuum self-assembled quantum dot lasers

    KAUST Repository

    Tan, Cheeloon; Wang, Yang; Djie, Hery Susanto; Ooi, Boon S.

    2009-01-01

    The theoretical analysis of optical gain and chirp characteristics of a semiconductor quantum dot (Qdot) broadband laser is presented. The model based on population rate equations, has been developed to investigate the multiple states lasing or quasi-supercontinuum lasing in InGaAs/GaAs Qdot laser. The model takes into account factors such as Qdot size fluctuation, finite carrier lifetime in each confined energy states, wetting layer induced nonconfined states and the presence of continuum states. Hence, calculation of the linewidth enhancement factor together with the variation of optical gain and index change across the spectrum of interest becomes critical to yield a basic understanding on the limitation of this new class of lasers. Such findings are important for the design of a practical single broadband laser diode for applications in low coherence interferometry sensing and optical fiber communications. Calculation results show that the linewidth enhancement factor from the ground state of broadband Qdot lasers (α ∼ 3) is slightly larger but in the same order of magnitude as compared to that of conventional Qdot lasers. The gain spectrum of the quasi-supercontinuum lasing system exhibits almost twice the bandwidth than conventional lasers but with comparable material differential gain (∼ 10-16 cm2) and material differential refractive index (∼ 10sup>-20 cm3 ) near current threshold. © 2009 IEEE.

  19. Silicon quantum dots: surface matters

    Czech Academy of Sciences Publication Activity Database

    Dohnalová, K.; Gregorkiewicz, T.; Kůsová, Kateřina

    2014-01-01

    Roč. 26, č. 17 (2014), 1-28 ISSN 0953-8984 R&D Projects: GA ČR GPP204/12/P235 Institutional support: RVO:68378271 Keywords : silicon quantum dots * quantum dot * surface chemistry * quantum confinement Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.346, year: 2014

  20. Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab lnitio Molecular Dynamics Simulations and Quantum Chemistry Calculations

    Czech Academy of Sciences Publication Activity Database

    Delcroix, Pauline; Pagliai, M.; Cardini, G.; Bégué, D.; Hanoune, B.

    2015-01-01

    Roč. 119, č. 38 (2015), s. 9785-9793 ISSN 1089-5639 Institutional support: RVO:61388963 Keywords : hydrogen bond dynamics * chemical equilibria * liquid water Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.883, year: 2015

  1. Quantum mechanics

    CERN Document Server

    Ghosh, P K

    2014-01-01

    Quantum mechanics, designed for advanced undergraduate and graduate students of physics, mathematics and chemistry, provides a concise yet self-contained introduction to the formal framework of quantum mechanics, its application to physical problems and the interpretation of the theory. Starting with a review of some of the necessary mathematics, the basic concepts are carefully developed in the text. After building a general formalism, detailed treatment of the standard material - the harmonic oscillator, the hydrogen atom, angular momentum theory, symmetry transformations, approximation methods, identical particle and many-particle systems, and scattering theory - is presented. The concluding chapter discusses the interpretation of quantum mechanics. Some of the important topics discussed in the book are the rigged Hilbert space, deformation quantization, path integrals, coherent states, geometric phases, decoherene, etc. This book is characterized by clarity and coherence of presentation.

  2. Solvent effects in chemistry

    CERN Document Server

    Buncel, Erwin

    2015-01-01

    This book introduces the concepts, theory and experimental knowledge concerning solvent effects on the rate and equilibrium of chemical reactions of all kinds.  It begins with basic thermodynamics and kinetics, building on this foundation to demonstrate how a more detailed understanding of these effects may be used to aid in determination of reaction mechanisms, and to aid in planning syntheses. Consideration is given to theoretical calculations (quantum chemistry, molecular dynamics, etc.), to statistical methods (chemometrics), and to modern day concerns such as ""green"" chemistry, where ut

  3. Quantum computer games: quantum minesweeper

    Science.gov (United States)

    Gordon, Michal; Gordon, Goren

    2010-07-01

    The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical minesweeper the goal of the game is to discover all the mines laid out on a board without triggering them, in the quantum version there are several classical boards in superposition. The goal is to know the exact quantum state, i.e. the precise layout of all the mines in all the superposed classical boards. The player can perform three types of measurement: a classical measurement that probabilistically collapses the superposition; a quantum interaction-free measurement that can detect a mine without triggering it; and an entanglement measurement that provides non-local information. The application of the concepts taught by quantum minesweeper to one-way quantum computing are also presented.

  4. Complex chemistry

    International Nuclear Information System (INIS)

    Kim, Bong Gon; Kim, Jae Sang; Kim, Jin Eun; Lee, Boo Yeon

    2006-06-01

    This book introduces complex chemistry with ten chapters, which include development of complex chemistry on history coordination theory and Warner's coordination theory and new development of complex chemistry, nomenclature on complex with conception and define, chemical formula on coordination compound, symbol of stereochemistry, stereo structure and isomerism, electron structure and bond theory on complex, structure of complex like NMR and XAFS, balance and reaction on solution, an organo-metallic chemistry, biology inorganic chemistry, material chemistry of complex, design of complex and calculation chemistry.

  5. Quantum conductance in silicon quantum wires

    CERN Document Server

    Bagraev, N T; Klyachkin, L E; Malyarenko, A M; Gehlhoff, W; Ivanov, V K; Shelykh, I A

    2002-01-01

    The results of investigations of electron and hole quantum conductance staircase in silicon quantum wires are presented. The characteristics of self-ordering quantum wells of n- and p-types, which from on the silicon (100) surface in the nonequilibrium boron diffusion process, are analyzed. The results of investigations of the quantum conductance as the function of temperature, carrier concentration and modulation degree of silicon quantum wires are given. It is found out, that the quantum conductance of the one-dimensional channels is observed, for the first time, at an elevated temperature (T >= 77 K)

  6. Mathematical Chemistry

    OpenAIRE

    Trinajstić, Nenad; Gutman, Ivan

    2002-01-01

    A brief description is given of the historical development of mathematics and chemistry. A path leading to the meeting of these two sciences is described. An attempt is made to define mathematical chemistry, and journals containing the term mathematical chemistry in their titles are noted. In conclusion, the statement is made that although chemistry is an experimental science aimed at preparing new compounds and materials, mathematics is very useful in chemistry, among other things, to produc...

  7. Correlation between the plasma characteristics and the surface chemistry of plasma-treated polymers through partial least-squares analysis.

    Science.gov (United States)

    Mavadat, Maryam; Ghasemzadeh-Barvarz, Massoud; Turgeon, Stéphane; Duchesne, Carl; Laroche, Gaétan

    2013-12-23

    We investigated the effect of various plasma parameters (relative density of atomic N and H, plasma temperature, and vibrational temperature) and process conditions (pressure and H2/(N2 + H2) ratio) on the chemical composition of modified poly(tetrafluoroethylene) (PTFE). The plasma parameters were measured by means of near-infrared (NIR) and UV-visible emission spectroscopy with and without actinometry. The process conditions of the N2-H2 microwave discharges were set at various pressures ranging from 100 to 2000 mTorr and H2/(N2+H2) gas mixture ratios between 0 and 0.4. The surface chemical composition of the modified polymers was determined by X-ray photoelectron spectroscopy (XPS). A mathematical model was constructed using the partial least-squares regression algorithm to correlate the plasma information (process condition and plasma parameters as determined by emission spectroscopy) with the modified surface characteristics. To construct the model, a set of data input variables containing process conditions and plasma parameters were generated, as well as a response matrix containing the surface composition of the polymer. This model was used to predict the composition of PTFE surfaces subjected to N2-H2 plasma treatment. Contrary to what is generally accepted in the literature, the present data demonstrate that hydrogen is not directly involved in the defluorination of the surface but rather produces atomic nitrogen and/or NH radicals that are shown to be at the origin of fluorine atom removal from the polymer surface. The results show that process conditions alone do not suffice in predicting the surface chemical composition and that the plasma characteristics, which cannot be easily correlated with these conditions, should be considered. Process optimization and control would benefit from plasma diagnostics, particularly infrared emission spectroscopy.

  8. Elementary and brief introduction of hadronic chemistry

    Science.gov (United States)

    Tangde, Vijay M.

    2013-10-01

    The discipline, today known as Quantum Chemistry for atomic and subatomic level interactions has no doubt made a significant historical contributions to the society. Despite of its significant achievements, quantum chemistry is also known for its widespread denial of insufficiencies it inherits. An Italian-American Scientist Professor Ruggero Maria Santilli during his more than five decades of dedicated and sustained research has denounced the fact that quantum chemistry is mostly based on mere nomenclatures without any quantitative scientific contents. Professor R M Santilli first formulated the iso-, geno- and hyper-mathematics [1-4] that helped in understanding numerous diversified problems and removing inadequacies in most of the established and celebrated theories of 20th century physics and chemistry. This involves the isotopic, genotopic, etc. lifting of Lie algebra that generated Lie admissible mathematics to properly describe irreversible processes. The studies on Hadronic Mechanics in general and chemistry in particular based on Santilli's mathematics[3-5] for the first time has removed the very fundamental limitations of quantum chemistry [2, 6-8]. In the present discussion, we have briefly reviewed the conceptual foundations of Hadronic Chemistry that imparts the completeness to the Quantum Chemistry via an addition of effects at distances of the order of 1 fm (only) which are assumed to be Non-linear, Non-local, Non-potential, Non-hamiltonian and thus Non-unitary and its application in development of a new chemical species called Magnecules.

  9. Quantum chimera states

    Energy Technology Data Exchange (ETDEWEB)

    Viennot, David, E-mail: david.viennot@utinam.cnrs.fr; Aubourg, Lucile

    2016-02-15

    We study a theoretical model of closed quasi-hermitian chain of spins which exhibits quantum analogues of chimera states, i.e. long life classical states for which a part of an oscillator chain presents an ordered dynamics whereas another part presents a disordered dynamics. For the quantum analogue, the chimera behaviour deals with the entanglement between the spins of the chain. We discuss the entanglement properties, quantum chaos, quantum disorder and semi-classical similarity of our quantum chimera system. The quantum chimera concept is novel and induces new perspectives concerning the entanglement of multipartite systems. - Highlights: • We propose a spin chain model with long range couplings having purely quantum states similar to the classical chimera states. • The quantum chimera states are characterized by the coexistence of strongly entangled and non-entangled spins in the same chain. • The quantum chimera states present some characteristics of quantum chaos.

  10. Quantum chimera states

    International Nuclear Information System (INIS)

    Viennot, David; Aubourg, Lucile

    2016-01-01

    We study a theoretical model of closed quasi-hermitian chain of spins which exhibits quantum analogues of chimera states, i.e. long life classical states for which a part of an oscillator chain presents an ordered dynamics whereas another part presents a disordered dynamics. For the quantum analogue, the chimera behaviour deals with the entanglement between the spins of the chain. We discuss the entanglement properties, quantum chaos, quantum disorder and semi-classical similarity of our quantum chimera system. The quantum chimera concept is novel and induces new perspectives concerning the entanglement of multipartite systems. - Highlights: • We propose a spin chain model with long range couplings having purely quantum states similar to the classical chimera states. • The quantum chimera states are characterized by the coexistence of strongly entangled and non-entangled spins in the same chain. • The quantum chimera states present some characteristics of quantum chaos.

  11. Effect of surface chemistries and characteristics of Ti6Al4V on the Ca and P adsorption and ion dissolution in Hank's ethylene diamine tetra-acetic acid solution.

    Science.gov (United States)

    Chang, E; Lee, T M

    2002-07-01

    This study examined the influence of chemistries and surface characteristics of Ti6Al4V on the adsorption of Ca and P species and ion dissolution behavior of the material exposed in Hank's solution with 8.0 mM ethylene diamine tetra-acetic acid at 37 degrees C. The variation of chemistries of the alloy and nano-surface characteristics (chemistries of nano-surface oxides, amphoteric OH group adsorbed on oxides, and oxide thickness) was effected by surface modification and three passivation methods (34% nitric acid passivation. 400 degrees C heated in air, and aged in 100 degrees C water). X-ray photoelectron spectroscopy and Auger electron spectroscopy were used for surface analyses. The chemistries of nano-surface oxides in a range studied should not change the capability of Ca and P adsorption. Nor is the capability affected significantly by amphoteric OH group and oxide thickness. However, passivations influence the surface oxide thickness and the early stage ion dissolution rate of the alloy. The rate-limiting step of the rate can be best explained by metal-ion transport through the oxide film, rather than hydrolysis of the film. Variation of the chemistries of titanium alloy alters the electromotive force potential of the metal, thereby affecting the corrosion and ion dissolution rate.

  12. Natural sciences in the focus IV. Foundations of atomistics, quantum mechanics, and chemistry; Naturwissenschaften im Fokus IV. Grundlagen der Atomistik, Quantenmechanik und Chemie

    Energy Technology Data Exchange (ETDEWEB)

    Petersen, Christian

    2017-07-01

    The following topics are dealt with: The electronic structure of the atom, the structure of the atomic nucleus together with radioactive decays, fission, and fusion, the elementary particles together with the standard model, the atomistic foundations of chemistrytogether with the binding types, and inorganic and organic chemistry. (HSI)

  13. Chemistry Notes

    Science.gov (United States)

    School Science Review, 1976

    1976-01-01

    Described are eight chemistry experiments and demonstrations applicable to introductory chemistry courses. Activities include: measure of lattice enthalpy, Le Chatelier's principle, decarboxylation of soap, use of pocket calculators in pH measurement, and making nylon. (SL)

  14. Chemistry Dashboard

    Science.gov (United States)

    The Chemistry Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. The Chemistry Dashboard provides access to a variety of information on over 700,000 chemicals currently in use.

  15. Combinatorial chemistry

    DEFF Research Database (Denmark)

    Nielsen, John

    1994-01-01

    An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds.......An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds....

  16. Positronium chemistry

    CERN Document Server

    Green, James

    1964-01-01

    Positronium Chemistry focuses on the methodologies, reactions, processes, and transformations involved in positronium chemistry. The publication first offers information on positrons and positronium and experimental methods, including mesonic atoms, angular correlation measurements, annihilation spectra, and statistical errors in delayed coincidence measurements. The text then ponders on positrons in gases and solids. The manuscript takes a look at the theoretical chemistry of positronium and positronium chemistry in gases. Topics include quenching, annihilation spectrum, delayed coincidence

  17. Using LEDs and Phosphorescent Materials to Teach High School Students Quantum Mechanics: A Guided-Inquiry Laboratory for Introductory High School Chemistry

    Science.gov (United States)

    Green, William P.; Trotochaud, Alan; Sherman, Julia; Kazerounian, Kazem; Faraclas, Elias W.

    2009-01-01

    The quantization of electronic energy levels in atoms is foundational to a mechanistic explanation of the periodicity of elemental properties and behavior. This paper presents a hands-on, guided inquiry approach to teaching this concept as part of a broader treatment of quantum mechanics, and as a foundation for an understanding of chemical…

  18. Investigating Quantum Mechanical Tunneling at the Nanoscale via Analogy: Development and Assessment of a Teaching Tool for Upper-Division Chemistry

    Science.gov (United States)

    Muniz, Marc N.; Oliver-Hoyo, Maria T.

    2014-01-01

    We report a novel educational activity designed to teach quantum mechanical tunneling to upper-division undergraduate students in the context of nanochemistry. The activity is based on a theoretical framework for analogy and is split into three parts that are linked pedagogically through the framework: classical ball-and-ramp system, tunneling…

  19. The effect of the individual species of the N plasma on the characteristics of InAsN quantum dots grown by MBE

    International Nuclear Information System (INIS)

    Gargallo-Caballero, R.; Guzman, A.; Miguel-Sanchez, J.; Hierro, A.; Munoz, E.

    2008-01-01

    The influence of the different species which constitute N plasma, such as atomic nitrogen, diatomic nitrogen and ionized species, on the morphological and optical characteristics of the InAsN quantum dots (QDs) has been studied in this work. We have performed several sets of growths modifying in each one the concentration of these species. Atomic force microscopy (AFM) and photoluminescence (PL) techniques have been used to perform the surface characterization and the optical analysis of these samples, respectively. Clearly, we have found a strong correlation between the structural and optical characteristics of the InAsN QDs with the plasma composition used during the growth. Ionized species favour the high density of QDs, atomic nitrogen increase dimensions of the QDs and molecular nitrogen does not almost affect the characteristics of these nanostructures. An increment of ionized species in the plasma yields a higher density of QDs, an increase in the atomic nitrogen increases the dimensions of the QDs and the molecular nitrogen flux used does not almost affect the characteristics of these nanostructures. Also, we have found that there is not redshift of the peak wavelength of the PL emission as we increase the atomic nitrogen concentration during the growth. This may be due to equal nitrogen incorporation into the quantum dots. We supposed that the mechanism dominating in it is possible that the nitrogen incorporation in these types of nanostructures depend on another growth parameter

  20. Structural and optical characteristics of InN/GaN multiple quantum wells grown by metalorganic chemical vapor deposition

    International Nuclear Information System (INIS)

    Kim, Je Won; Lee, Kyu Han; Hong, Sangsu

    2007-01-01

    The structural and electrical properties of InN/GaN multiple quantum wells, which were grown by metalorganic chemical vapor deposition, were characterized by transmission electron microscopy (TEM) and electroluminescence measurements. From the TEM micrographs, it was shown that the well layer was grown like a quantum dot. The well layer is expected to be the nano-size structures in the InN multiple quantum well layers. The multi-photon confocal laser scanning microscopy was used to investigate the optical properties of the light emitting diode (LED) structures with InN active layers. It was found that the two-photon excitation was possible in InN system. The pit density was measured by using the far-field optical technique. In the varied current conditions, the blue LED with the InN multiple quantum well structures did not have the wavelength shift. With this result, we can expect that the white LEDs with the InN multiple quantum well structures do not show the color temperature changes with the variations of applied currents

  1. Review: Physical, physical chemistries, chemical and sensorial characteristics of the several fruits and vegetables chips by low-temperature vacuum frying machine

    Directory of Open Access Journals (Sweden)

    AHMAD DWI SETYAWAN

    2013-11-01

    Full Text Available Setyawan AD, Sugiyarto, Solichatun, Susilowati A. 2013. Review: Physical, physical chemistries, chemical and sensorial characteristics of the several fruits and vegetables chips by low-temperature vacuum frying machine. Nusantara Bioscience 5: 84-100. Frying process is one of the oldest cooking methods and most widely practiced in the world. Frying process is considered as a dry cooking method because the process does not involve water. In frying process, oil conduction occurs at high temperature pressing water out of food in the form of bubbles. Fried foods last longer due to reduced water levels lead less decomposition by microbes, even fried foods can be enhanced nutritional value and quality of appearance. Food frying technology can extend the shelf life of fruits and vegetables and frying oil enhances the flavors of the products, however, improper frying oil can have harmful effects on human health. Vacuum frying is a promising technology that may be an option for the production of novel snacks such as fruit and vegetable crisps that present the desired quality and respond to new health trends. This technique fry food at a low temperature and pressure so that the nutritional quality of the food is maintained and the quality of the used oil does not quickly declined and became saturated oils that are harmful to human health. This technique produces chips that have physical, physico-chemical, chemical, and sensory generally better than conventional deep-fat frying methods.

  2. Forensic Chemistry

    Science.gov (United States)

    Bell, Suzanne

    2009-07-01

    Forensic chemistry is unique among chemical sciences in that its research, practice, and presentation must meet the needs of both the scientific and the legal communities. As such, forensic chemistry research is applied and derivative by nature and design, and it emphasizes metrology (the science of measurement) and validation. Forensic chemistry has moved away from its analytical roots and is incorporating a broader spectrum of chemical sciences. Existing forensic practices are being revisited as the purview of forensic chemistry extends outward from drug analysis and toxicology into such diverse areas as combustion chemistry, materials science, and pattern evidence.

  3. Alcohol combustion chemistry

    KAUST Repository

    Sarathy, Mani

    2014-10-01

    Alternative transportation fuels, preferably from renewable sources, include alcohols with up to five or even more carbon atoms. They are considered promising because they can be derived from biological matter via established and new processes. In addition, many of their physical-chemical properties are compatible with the requirements of modern engines, which make them attractive either as replacements for fossil fuels or as fuel additives. Indeed, alcohol fuels have been used since the early years of automobile production, particularly in Brazil, where ethanol has a long history of use as an automobile fuel. Recently, increasing attention has been paid to the use of non-petroleum-based fuels made from biological sources, including alcohols (predominantly ethanol), as important liquid biofuels. Today, the ethanol fuel that is offered in the market is mainly made from sugar cane or corn. Its production as a first-generation biofuel, especially in North America, has been associated with publicly discussed drawbacks, such as reduction in the food supply, need for fertilization, extensive water usage, and other ecological concerns. More environmentally friendly processes are being considered to produce alcohols from inedible plants or plant parts on wasteland. While biofuel production and its use (especially ethanol and biodiesel) in internal combustion engines have been the focus of several recent reviews, a dedicated overview and summary of research on alcohol combustion chemistry is still lacking. Besides ethanol, many linear and branched members of the alcohol family, from methanol to hexanols, have been studied, with a particular emphasis on butanols. These fuels and their combustion properties, including their ignition, flame propagation, and extinction characteristics, their pyrolysis and oxidation reactions, and their potential to produce pollutant emissions have been intensively investigated in dedicated experiments on the laboratory and the engine scale

  4. Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics.

    Science.gov (United States)

    Kovalenko, Andriy; Gusarov, Sergey

    2018-01-31

    In this work, we will address different aspects of self-consistent field coupling of computational chemistry methods at different time and length scales in modern materials and biomolecular science. Multiscale methods framework yields dramatically improved accuracy, efficiency, and applicability by coupling models and methods on different scales. This field benefits many areas of research and applications by providing fundamental understanding and predictions. It could also play a particular role in commercialization by guiding new developments and by allowing quick evaluation of prospective research projects. We employ molecular theory of solvation which allows us to accurately introduce the effect of the environment on complex nano-, macro-, and biomolecular systems. The uniqueness of this method is that it can be naturally coupled with the whole range of computational chemistry approaches, including QM, MM, and coarse graining.

  5. Structural and electrooptical characteristics of quantum dots emitting at 1.3 μm on gallium arsenide

    DEFF Research Database (Denmark)

    Fiore, A.; Oesterle, U.; Stanley, R.P.

    2001-01-01

    We present a comprehensive study of the structural and emission properties of self-assembled InAs quantum dots emitting at 1.3 mum. The dots are grown by molecular beam epitaxy on gallium arsenide substrates. Room-temperature emission at 1.3 mum is obtained by embedding the dots in an InGaAs layer...

  6. Quantum optics

    National Research Council Canada - National Science Library

    Agarwal, G. S

    2013-01-01

    .... Focusing on applications of quantum optics, the textbook covers recent developments such as engineering of quantum states, quantum optics on a chip, nano-mechanical mirrors, quantum entanglement...

  7. Physical Chemistry Chemical Kinetics and Reaction Mechanism

    CERN Document Server

    Trimm, Harold H

    2011-01-01

    Physical chemistry covers diverse topics, from biochemistry to materials properties to the development of quantum computers. Physical chemistry applies physics and math to problems that interest chemists, biologists, and engineers. Physical chemists use theoretical constructs and mathematical computations to understand chemical properties and describe the behavior of molecular and condensed matter. Their work involves manipulations of data as well as materials. Physical chemistry entails extensive work with sophisticated instrumentation and equipment as well as state-of-the-art computers. This

  8. Chemistry of Technetium

    International Nuclear Information System (INIS)

    Omori, Takashi

    2001-01-01

    Since the late 1970's the coordination chemistry of technetium has been developed remarkably. The background of the development is obviously related to the use of technetium radiopharmaceuticals for diagnosis in nuclear medicine. Much attention has also been denoted to the chemical behavior of environmental 99 Tc released from reprocessing plants. This review covers the several aspects of technetium chemistry, including production of radioisotopes, analytical chemistry and coordination chemistry. In the analytical chemistry, separation of technetium, emphasizing chromatography and solvent extraction, is described together with spectrophotometric determination of technetium. In the coordination chemistry of technetium, a characteristic feature of the chemistry of Tc(V) complexes is referred from the view point of the formation of a wide variety of highly stable complexes containing the Tc=O or Tc≡N bond. Kinetic studies of the preparation of Tc(III) complexes using hexakis (thiourea) technetium(III) ion as a starting material are summarized, together with the base hydrolysis reactions of Tc(III), Tc(IV) and Tc(V) complexes. (author)

  9. Quantumness-generating capability of quantum dynamics

    Science.gov (United States)

    Li, Nan; Luo, Shunlong; Mao, Yuanyuan

    2018-04-01

    We study quantumness-generating capability of quantum dynamics, where quantumness refers to the noncommutativity between the initial state and the evolving state. In terms of the commutator of the square roots of the initial state and the evolving state, we define a measure to quantify the quantumness-generating capability of quantum dynamics with respect to initial states. Quantumness-generating capability is absent in classical dynamics and hence is a fundamental characteristic of quantum dynamics. For qubit systems, we present an analytical form for this measure, by virtue of which we analyze several prototypical dynamics such as unitary dynamics, phase damping dynamics, amplitude damping dynamics, and random unitary dynamics (Pauli channels). Necessary and sufficient conditions for the monotonicity of quantumness-generating capability are also identified. Finally, we compare these conditions for the monotonicity of quantumness-generating capability with those for various Markovianities and illustrate that quantumness-generating capability and quantum Markovianity are closely related, although they capture different aspects of quantum dynamics.

  10. Radiation chemistry

    Energy Technology Data Exchange (ETDEWEB)

    None

    1973-07-01

    Research progress is reported on radiation chemistry of heavy elements that includes the following topics: radiation chemistry of plutonium in nitric acid solutions (spectrophotometric analysis and gamma radiolysis of Pu(IV) and Pu(VI) in nitric acid solution); EPR studies of intermediates formed in radiolytic reactions with aqueous medium; two-phase radiolysis and its effect on the distribution coefficient of plutonium; and radiation chemistry of nitric acid. (DHM)

  11. Technetium chemistry

    International Nuclear Information System (INIS)

    Burns, C.; Bryan, J.; Cotton, F.; Ott, K.; Kubas, G.; Haefner, S.; Barrera, J.; Hall, K.; Burrell, A.

    1996-01-01

    Technetium chemistry is a young and developing field. Despite the limited knowledge of its chemistry, technetium is the workhorse for nuclear medicine. Technetium is also a significant environmental concern because it is formed as a byproduct of nuclear weapons production and fission-power generators. Development of new technetium radio-pharmaceuticals and effective environmental control depends strongly upon knowledge of basic technetium chemistry. The authors performed research into the basic coordination and organometallic chemistry of technetium and used this knowledge to address nuclear medicine and environmental applications. This is the final report of a three-year Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL)

  12. Chemistry Technology

    Data.gov (United States)

    Federal Laboratory Consortium — Chemistry technology experts at NCATS engage in a variety of innovative translational research activities, including:Design of bioactive small molecules.Development...

  13. Boosting work characteristics and overall heat-engine performance via shortcuts to adiabaticity: quantum and classical systems.

    Science.gov (United States)

    Deng, Jiawen; Wang, Qing-hai; Liu, Zhihao; Hänggi, Peter; Gong, Jiangbin

    2013-12-01

    Under a general framework, shortcuts to adiabatic processes are shown to be possible in classical systems. We study the distribution function of the work done on a small system initially prepared at thermal equilibrium. We find that the work fluctuations can be significantly reduced via shortcuts to adiabatic processes. For example, in the classical case, probabilities of having very large or almost zero work values are suppressed. In the quantum case, negative work may be totally removed from the otherwise non-positive-definite work values. We also apply our findings to a micro Otto-cycle-based heat engine. It is shown that the use of shortcuts, which directly enhances the engine output power, can also increase the heat-engine efficiency substantially, in both quantum and classical regimes.

  14. Migration chemistry

    International Nuclear Information System (INIS)

    Carlsen, L.

    1992-05-01

    Migration chemistry, the influence of chemical -, biochemical - and physico-chemical reactions on the migration behaviour of pollutants in the environment, is an interplay between the actual natur of the pollutant and the characteristics of the environment, such as pH, redox conditions and organic matter content. The wide selection of possible pollutants in combination with varying geological media, as well as the operation of different chemical -, biochemical - and physico-chemical reactions compleactes the prediction of the influence of these processes on the mobility of pollutants. The report summarizes a wide range of potential pollutants in the terrestrial environment as well as a variety of chemical -, biochemical - and physico-chemical reactions, which can be expected to influence the migration behaviour, comprising diffusion, dispersion, convection, sorption/desorption, precipitation/dissolution, transformations/degradations, biochemical reactions and complex formation. The latter comprises the complexation of metal ions as well as non-polar organics to naturally occurring organic macromolecules. The influence of the single types of processes on the migration process is elucidated based on theoretical studies. The influence of chemical -, biochemical - and physico-chemical reactions on the migration behaviour is unambiguous, as the processes apparently control the transport of pollutants in the terrestrial environment. As the simple, conventional K D concept breaks down, it is suggested that the migration process should be described in terms of the alternative concepts chemical dispersion, average-elution-time and effective retention. (AB) (134 refs.)

  15. Modal gain characteristics of a 2 μm InGaSb/AlGaAsSb passively mode-locked quantum well laser

    Science.gov (United States)

    Li, Xiang; Wang, Hong; Qiao, Zhongliang; Guo, Xin; Ng, Geok Ing; Zhang, Yu; Niu, Zhichuan; Tong, Cunzhu; Liu, Chongyang

    2017-12-01

    Passive mode locking with a fundamental repetition rate at ˜18.46 GHz is demonstrated in a two-section InGaSb/AlGaAsSb quantum well laser emitting at 2 μm. Modal gain characteristics of the laser are investigated by performing the Hakki-Paoli method to gain better insight into the impact of the absorber bias voltage (Va) on the light output. The lasing action moves to longer wavelengths markedly with increasing negative Va. The light output contains more longitudinal modes in the mode locking regime if the gain bandwidth is larger at a certain Va. Our findings provide guidelines for output characteristics of the mode-locked laser.

  16. Effect of temperature and ridge-width on the lasing characteristics of InAs/InP quantum-dash lasers: A thermal analysis view

    Science.gov (United States)

    Alkhazraji, E.; Khan, M. T. A.; Ragheb, A. M.; Fathallah, H.; Qureshi, K. K.; Alshebeili, S.; Khan, M. Z. M.

    2018-01-01

    We investigate the thermal characteristics of multi-stack chirped barrier thickness InAs/InGaAlAs/InP quantum-dash-in-a-well lasers of different ridge widths 2, 3, 4 and 15 μm. The effect of varying this geometrical parameter on the extracted thermal resistance and characteristic temperature, and their stability with temperature are examined. The results show an inverse relation of ridge-width with junction temperature with 2 μm device exhibiting the largest junction temperature buildup owing to an associated high thermal resistance of ∼45 °C/W. Under the light of this thermal analysis, lasing behavior of different ridge-width quantum-dash (Qdash) lasers with injection currents and operating temperatures, is investigated. Thermionic carrier escape and phonon-assisted tunneling are found to be the dominant carrier transport mechanisms resulting in wide thermal spread of carriers across the available transition states of the chirped active region. An emission coverage of ∼75 nm and 3 dB bandwidth of ∼55 nm is exhibited by the 2 μm device, thus possibly exploiting the inhomogeneous optical transitions to the fullest. Furthermore, successful external modulation of a single Qdash Fabry-Perot laser mode via injection locking is demonstrated with eye diagrams at bit rates of 2-12 Gbit/s incorporating various modulation schemes. These devices are being considered as potential light sources for future high-speed wavelength-division multiplexed optical communication systems.

  17. Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations.

    Science.gov (United States)

    Boggio-Pasqua, Martial; Burmeister, Carl F; Robb, Michael A; Groenhof, Gerrit

    2012-06-14

    Organisms have evolved a wide variety of mechanisms to utilize and respond to light. In many cases, the biological response is mediated by structural changes that follow photon absorption in a protein complex. The initial step in such cases is normally the photoisomerization of a highly conjugated prosthetic group. To understand better the factors controlling the isomerization, we perform atomistic molecular dynamics simulations. In this perspective article we briefly review the key theoretical concepts of photochemical reactions and present a practical simulation scheme for simulating photochemical reactions in biomolecular systems. In our scheme, a multi-configurational quantum mechanical description is used to model the electronic rearrangement for those parts of the system that are involved in the photon absorption. For the remainder, typically consisting of the apo-protein and the solvent, a simple force field model is used. The interactions in the systems are thus computed within a hybrid quantum/classical framework. Forces are calculated on-the-fly, and a diabatic surface hopping procedure is used to model the excited-state decay. To demonstrate how this method is used we review our studies on photoactivation of the photoactive yellow protein, a bacterial photoreceptor. We will show what information can be obtained from the simulations, and, by comparing to recent experimental findings, what the limitations of our simulations are.

  18. Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution.

    Science.gov (United States)

    Höfener, Sebastian; Trumm, Michael; Koke, Carsten; Heuser, Johannes; Ekström, Ulf; Skerencak-Frech, Andrej; Schimmelpfennig, Bernd; Panak, Petra J

    2016-03-21

    We report a combined computational and experimental study to investigate the UV/vis spectra of 2,6-bis(5,6-dialkyl-1,2,4-triazin-3-yl)pyridine (BTP) ligands in solution. In order to study molecules in solution using theoretical methods, force-field parameters for the ligand-water interaction are adjusted to ab initio quantum chemical calculations. Based on these parameters, molecular dynamics (MD) simulations are carried out from which snapshots are extracted as input to quantum chemical excitation-energy calculations to obtain UV/vis spectra of BTP ligands in solution using time-dependent density functional theory (TDDFT) employing the Tamm-Dancoff approximation (TDA). The range-separated CAM-B3LYP functional is used to avoid large errors for charge-transfer states occurring in the electronic spectra. In order to study environment effects with theoretical methods, the frozen-density embedding scheme is applied. This computational procedure allows to obtain electronic spectra calculated at the (range-separated) DFT level of theory in solution, revealing solvatochromic shifts upon solvation of up to about 0.6 eV. Comparison to experimental data shows a significantly improved agreement compared to vacuum calculations and enables the analysis of relevant excitations for the line shape in solution.

  19. Ammonia chemistry at SMART

    International Nuclear Information System (INIS)

    Na, J. W.; Seong, G. W.; Lee, E. H.; Kim, W. C.; Choi, B. S.; Kim, J. P.; Lee, D. J.

    1999-01-01

    Ammonia is used as the pH control agent of primary water at SMART (System-integrated Modular Advanced ReacTor). Some of this ammonia is decomposed to hydrogen and nitrogen by radiation in the reactor core. The produced hydrogen gas is used for the removal of dissolved oxygen in the coolant. Some of nitrogen gas in pressurizer is dissolved into the primary water. Because ammonia, hydrogen and nitrogen which is produced by ammonia radiolysis are exist in the coolant at SMART, ammonia chemistry at SMART is different with lithium-boron chemistry at commercial PWR. In this study, the pH characteristics of ammonia and the solubility characteristics of hydrogen and nytrogen were analyzed for the management of primary water chemistry at SMART

  20. Current organic chemistry

    National Research Council Canada - National Science Library

    1997-01-01

    Provides in depth reviews on current progress in the fields of asymmetric synthesis, organometallic chemistry, bioorganic chemistry, heterocyclic chemistry, natural product chemistry, and analytical...

  1. Digital Quantum Simulation of Spin Models with Circuit Quantum Electrodynamics

    OpenAIRE

    Salathé, Y.; Mondal, M.; Oppliger, M.; Heinsoo, J.; Kurpiers, P.; Potočnik, A.; Mezzacapo, Antonio; Las Heras García, Urtzi; Lamata Manuel, Lucas; Solano Villanueva, Enrique Leónidas; Filipp, S.; Wallraff, A.

    2015-01-01

    Systems of interacting quantum spins show a rich spectrum of quantum phases and display interesting many-body dynamics. Computing characteristics of even small systems on conventional computers poses significant challenges. A quantum simulator has the potential to outperform standard computers in calculating the evolution of complex quantum systems. Here, we perform a digital quantum simulation of the paradigmatic Heisenberg and Ising interacting spin models using a two transmon-qubit circuit...

  2. Nuclear chemistry

    International Nuclear Information System (INIS)

    Vertes, A.; Kiss, I.

    1987-01-01

    This book is an introduction to the application of nuclear science in modern chemistry. The first group of chapters discuss the basic phenomena and concepts of nuclear physics with emphasis on their relation to chemical problems, including the main properties and the composition of atomic nuclei, nuclear reactions, radioactive decay and interactions of radiation with matter. These chapters provide the basis for understanding the following chapters which encompass the wide scope of nuclear chemistry. The methods of the investigation of chemical structure based on the interaction of nuclear radiation with matter including positronium chemistry and other exotic atoms is elaborated in particular detail. Separate chapters are devoted to the use of radioactive tracers, the chemical consequences of nuclear processes (i.e. hot atom chemistry), radiation chemistry, isotope effects and their applications, and the operation of nuclear reactors

  3. Nuclear chemistry

    International Nuclear Information System (INIS)

    Vertes, A.; Kiss, I.

    1987-01-01

    This book is an introduction to the application of nuclear science in modern chemistry. The first group of chapters discuss the basic phenomena and concepts of nuclear physics with emphasis on their relation to chemical problems, including the main properties and the composition of atomic nuclei, nuclear reactions, radioactive decay and interactions of radiation with matter. These chapters provide the basis for understanding the following chapters which encompass the wide scope of nuclear chemistry. The methods of the investigation of chemical structure based on the interaction of nuclear radiation with matter including positronium chemistry and other exotic atoms is elaborated in particular detail. Separate chapters are devoted to the use of radioactive tracers, the chemical consequences of nuclear processes (i.e. hot atom chemistry), radiation chemistry, isotope effects and their applications, and the operation of nuclear reactors. (Auth.)

  4. Physical chemistry II essentials

    CERN Document Server

    REA, The Editors of

    1992-01-01

    REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Physical Chemistry II includes reaction mechanisms, theoretical approaches to chemical kinetics, gravitational work, electrical and magnetic work, surface work, kinetic theory, collisional and transport properties of gases, statistical mechanics, matter and waves, quantum mechanics, and rotations and vibrations of atoms and molecules.

  5. Quantum weirdness

    CERN Document Server

    Mullin, William J

    2017-01-01

    Quantum mechanics allows a remarkably accurate description of nature and powerful predictive capabilities. The analyses of quantum systems and their interpretation lead to many surprises, for example, the ability to detect the characteristics of an object without ever touching it in any way, via "interaction-free measurement," or the teleportation of an atomic state over large distances. The results can become downright bizarre. Quantum mechanics is a subtle subject that usually involves complicated mathematics -- calculus, partial differential equations, etc., for complete understanding. Most texts for general audiences avoid all mathematics. The result is that the reader misses almost all deep understanding of the subject, much of which can be probed with just high-school level algebra and trigonometry. Thus, readers with that level of mathematics can learn so much more about this fundamental science. The book starts with a discussion of the basic physics of waves (an appendix reviews some necessary class...

  6. Analysis and investigation of temperature and hydrostatic pressure effects on optical characteristics of multiple quantum well slow light devices.

    Science.gov (United States)

    Abdolhosseini, Saeed; Kohandani, Reza; Kaatuzian, Hassan

    2017-09-10

    This paper represents the influences of temperature and hydrostatic pressure variations on GaAs/AlGaAs multiple quantum well slow light systems based on coherence population oscillations. An analytical model in non-integer dimension space is used to study the considerable effects of these parameters on optical properties of the slow light apparatus. Exciton oscillator strength and fractional dimension constants have special roles on the analytical model in fractional dimension. Hence, the impacts of hydrostatic pressure and temperature on exciton oscillator strength and fractional dimension quantity are investigated theoretically in this paper. Based on the achieved results, temperature and hydrostatic pressure play key roles on optical parameters of the slow light systems, such as the slow down factor and central energy of the device. It is found that the slope and value of the refractive index real part change with alterations of temperature and hydrostatic pressure in the range of 5-40 deg of Kelvin and 1 bar to 2 kbar, respectively. Thus, the peak value of the slow down factor can be adjusted by altering these parameters. Moreover, the central energy of the device shifts when the hydrostatic pressure is applied to the slow light device or temperature is varied. In comparison with previous reported experimental results, our simulations follow them successfully. It is shown that the maximum value of the slow down factor is estimated close to 5.5×10 4 with a fine adjustment of temperature and hydrostatic pressure. Meanwhile, the central energy shift of the slow light device rises up to 27 meV, which provides an appropriate basis for different optical devices in which multiple quantum well slow light is one of their essential subsections. This multiple quantum well slow light device has potential applications for use as a tunable optical buffer and pressure/temperature sensors.

  7. Quantum Erasure: Quantum Interference Revisited

    OpenAIRE

    Walborn, Stephen P.; Cunha, Marcelo O. Terra; Pádua, Sebastião; Monken, Carlos H.

    2005-01-01

    Recent experiments in quantum optics have shed light on the foundations of quantum physics. Quantum erasers - modified quantum interference experiments - show that quantum entanglement is responsible for the complementarity principle.

  8. Characteristics of photocurrent generation in the near-ultraviolet region in Si quantum-dot sensitized solar cells

    International Nuclear Information System (INIS)

    Uchida, Giichiro; Sato, Muneharu; Seo, Hyunwoong; Kamataki, Kunihiro; Itagaki, Naho; Koga, Kazunori; Shiratani, Masaharu

    2013-01-01

    We have studied photocurrent generation in Si quantum-dot (QD) sensitized solar cells, where QD thin films composed of Si nanoparticles were deposited using the double multi-hollow discharge plasma chemical vapor deposition process in an SiH 4 /H 2 and CH 4 or N 2 gas mixture. The short-circuit current density of the Si QD sensitized solar cells increases by a factor of 2.5 by using Si nanoparticles prepared by irradiation of CH 4 or N 2 plasma onto the Si nanoparticle surface. We have measured incident photon-to-current conversion efficiency (IPCE) in the near-ultraviolet range using quartz-glass front panels of the QD sensitized solar cells. With decreasing the wavelength of irradiation light, IPCE gradually increases upon light irradiation in a wavelength range less than about 600 nm, and then steeply increases below 300 nm, corresponding to 2.2 times the optical band-gap energy of Si QD film. - Highlights: • We have developed on Si quantum-dot sensitized solar cells using Si particles. • Current of solar cells increases by surface-termination of Si particles. • Incident photo-to-current conversion efficiency increases below 300 nm

  9. Nonlinear optical spectra having characteristics of Fano interferences in coherently coupled lowest exciton biexciton states in semiconductor quantum dots

    Directory of Open Access Journals (Sweden)

    Hideki Gotoh

    2014-10-01

    Full Text Available Optical nonlinear effects are examined using a two-color micro-photoluminescence (micro-PL method in a coherently coupled exciton-biexciton system in a single quantum dot (QD. PL and photoluminescence excitation spectroscopy (PLE are employed to measure the absorption spectra of the exciton and biexciton states. PLE for Stokes and anti-Stokes PL enables us to clarify the nonlinear optical absorption properties in the lowest exciton and biexciton states. The nonlinear absorption spectra for excitons exhibit asymmetric shapes with peak and dip structures, and provide a distinct contrast to the symmetric dip structures of conventional nonlinear spectra. Theoretical analyses with a density matrix method indicate that the nonlinear spectra are caused not by a simple coherent interaction between the exciton and biexciton states but by coupling effects among exciton, biexciton and continuum states. These results indicate that Fano quantum interference effects appear in exciton-biexciton systems at QDs and offer important insights into their physics.

  10. Chemical potentials and thermodynamic characteristics of ideal Bose- and Fermi-gases in the region of quantum degeneracy

    Science.gov (United States)

    Sotnikov, A. G.; Sereda, K. V.; Slyusarenko, Yu. V.

    2017-01-01

    Calculations of chemical potentials for ideal monatomic gases with Bose-Einstein and Fermi-Dirac statistics as functions of temperature, across the temperature region that is typical for the collective quantum degeneracy effect, are presented. Numerical calculations are performed without any additional approximations, and explicit dependences of the chemical potentials on temperature are constructed at a fixed density of gas particles. Approximate polynomial dependences of chemical potentials on temperature are obtained that allow for the results to be used in further studies without re-applying the involved numerical methods. The ease of using the obtained representations is demonstrated on examples of deformation of distribution for a population of energy states at low temperatures, and on the impact of quantum statistics (exchange interaction) on the equations of state for ideal gases and some of the thermodynamic properties thereof. The results of this study essentially unify two opposite limiting cases in an intermediate region that are used to describe the equilibrium states of ideal gases, which are well known from university courses on statistical physics, thus adding value from an educational point of view.

  11. Characteristics of photocurrent generation in the near-ultraviolet region in Si quantum-dot sensitized solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Uchida, Giichiro, E-mail: uchida@ed.kyushu-u.ac.jp [Graduate School of Information Science and Electrical Engineering, Kyushu University, Fukuoka 819-0395 (Japan); Sato, Muneharu; Seo, Hyunwoong [Graduate School of Information Science and Electrical Engineering, Kyushu University, Fukuoka 819-0395 (Japan); Kamataki, Kunihiro [Faculty of Arts and Science, Kyushu University, Fukuoka 819-0395 (Japan); Itagaki, Naho [Graduate School of Information Science and Electrical Engineering, Kyushu University, Fukuoka 819-0395 (Japan); PRESTO, Japan Science and Technology Agency, Tokyo 102-0075 (Japan); Koga, Kazunori; Shiratani, Masaharu [Graduate School of Information Science and Electrical Engineering, Kyushu University, Fukuoka 819-0395 (Japan)

    2013-10-01

    We have studied photocurrent generation in Si quantum-dot (QD) sensitized solar cells, where QD thin films composed of Si nanoparticles were deposited using the double multi-hollow discharge plasma chemical vapor deposition process in an SiH{sub 4}/H{sub 2} and CH{sub 4} or N{sub 2} gas mixture. The short-circuit current density of the Si QD sensitized solar cells increases by a factor of 2.5 by using Si nanoparticles prepared by irradiation of CH{sub 4} or N{sub 2} plasma onto the Si nanoparticle surface. We have measured incident photon-to-current conversion efficiency (IPCE) in the near-ultraviolet range using quartz-glass front panels of the QD sensitized solar cells. With decreasing the wavelength of irradiation light, IPCE gradually increases upon light irradiation in a wavelength range less than about 600 nm, and then steeply increases below 300 nm, corresponding to 2.2 times the optical band-gap energy of Si QD film. - Highlights: • We have developed on Si quantum-dot sensitized solar cells using Si particles. • Current of solar cells increases by surface-termination of Si particles. • Incident photo-to-current conversion efficiency increases below 300 nm.

  12. Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations.

    Science.gov (United States)

    Wood, Geoffrey P F; Sreedhara, Alavattam; Moore, Jamie M; Wang, John; Trout, Bernhardt L

    2016-05-12

    An assessment of the mechanisms of (•)OH and (•)OOH radical-mediated oxidation of tryptophan was performed using density functional theory calculations and ab initio plane-wave Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics simulations. For the (•)OH reactions, addition to the pyrrole ring at position 2 is the most favored site with a barrierless reaction in the gas phase. The subsequent degradation of this adduct through a H atom transfer to water was intermittently observed in aqueous-phase molecular dynamics simulations. For the (•)OOH reactions, addition to the pyrrole ring at position 2 is the most favored pathway, in contrast to the situation in the model system ethylene, where concerted addition to the double bond is preferred. From the (•)OOH position 2 adduct QM/MM simulations show that formation of oxy-3-indolanaline occurs readily in an aqueous environment. The observed transformation starts from an initial rupture of the O-O bond followed by a H atom transfer with the accompanying loss of an (•)OH radical to solution. Finally, classical molecular dynamics simulations were performed to equate observed differential oxidation rates of various tryptophan residues in monoclonal antibody fragments. It was found that simple parameters derived from simulation correlate well with the experimental data.

  13. Self-assembled monolayer of ammonium pyrrolidine dithiocarbamate on copper detected using electrochemical methods, surface enhanced Raman scattering and quantum chemistry calculations

    Energy Technology Data Exchange (ETDEWEB)

    Liao, Q.-Q., E-mail: liaoqq1971@yahoo.com.cn [Key Lab of Shanghai Colleges and Universities for Electric Power Corrosion Control and Applied Electrochemistry, Shanghai Engineering Research Center of Energy-Saving in Heat Exchange Systems, Shanghai University of Electric Power, Shanghai 200090 (China); Yue, Z.-W.; Yang, D. [Key Lab of Shanghai Colleges and Universities for Electric Power Corrosion Control and Applied Electrochemistry, Shanghai Engineering Research Center of Energy-Saving in Heat Exchange Systems, Shanghai University of Electric Power, Shanghai 200090 (China); Wang, Z.-H. [Department of Chemistry, Tongji University, Shanghai 200092 (China); Li, Z.-H. [Department of Chemistry, Fudan University, Shanghai 200433 (China); Ge, H.-H. [Key Lab of Shanghai Colleges and Universities for Electric Power Corrosion Control and Applied Electrochemistry, Shanghai Engineering Research Center of Energy-Saving in Heat Exchange Systems, Shanghai University of Electric Power, Shanghai 200090 (China); Li, Y.-J. [Department of Chemistry, Tongji University, Shanghai 200092 (China)

    2011-07-29

    Ammonium pyrrolidine dithiocarbamate (APDTC) monolayer was self-assembled on fresh copper surface obtained after oxidation-reduction cycle treatment in 0.1 mol L{sup -1} potassium chloride solution at ambient temperature. The APDTC self-assembled monolayer (SAM) on copper surface was investigated by surface enhanced Raman scattering spectroscopy and the results show that APDTC SAM is chemisorbed on copper surface by its sulfur atoms with perpendicular orientation. The optimum immersing period for SAM formation is 4 h at 0.01 mol L{sup -1} concentration of APDTC. The impedance results indicate that APDTC SAM has good corrosion inhibition effects for copper in 0.5 mol L{sup -1} hydrochloric acid solution and its maximum inhibition efficiency could reach 95%. Quantum chemical calculations show that APDTC has relatively small {Delta}E between the highest occupied molecular orbital and the lowest unoccupied molecular orbital and large negative charge in its two sulfur atoms, which facilitate formation of an insulating Cu/APDTC film on copper surface.

  14. Materials Chemistry

    CERN Document Server

    Fahlman, Bradley D

    2011-01-01

    The 2nd edition of Materials Chemistry builds on the strengths that were recognized by a 2008 Textbook Excellence Award from the Text and Academic Authors Association (TAA). Materials Chemistry addresses inorganic-, organic-, and nano-based materials from a structure vs. property treatment, providing a suitable breadth and depth coverage of the rapidly evolving materials field. The 2nd edition continues to offer innovative coverage and practical perspective throughout. After briefly defining materials chemistry and its history, seven chapters discuss solid-state chemistry, metals, semiconducting materials, organic "soft" materials, nanomaterials, and materials characterization. All chapters have been thoroughly updated and expanded with, for example, new sections on ‘soft lithographic’ patterning, ‘click chemistry’ polymerization, nanotoxicity, graphene, as well as many biomaterials applications. The polymer and ‘soft’ materials chapter represents the largest expansion for the 2nd edition. Each ch...

  15. Analytical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Jae Seong

    1993-02-15

    This book is comprised of nineteen chapters, which describes introduction of analytical chemistry, experimental error and statistics, chemistry equilibrium and solubility, gravimetric analysis with mechanism of precipitation, range and calculation of the result, volume analysis on general principle, sedimentation method on types and titration curve, acid base balance, acid base titration curve, complex and firing reaction, introduction of chemical electro analysis, acid-base titration curve, electrode and potentiometry, electrolysis and conductometry, voltammetry and polarographic spectrophotometry, atomic spectrometry, solvent extraction, chromatograph and experiments.

  16. Analytical chemistry

    International Nuclear Information System (INIS)

    Choi, Jae Seong

    1993-02-01

    This book is comprised of nineteen chapters, which describes introduction of analytical chemistry, experimental error and statistics, chemistry equilibrium and solubility, gravimetric analysis with mechanism of precipitation, range and calculation of the result, volume analysis on general principle, sedimentation method on types and titration curve, acid base balance, acid base titration curve, complex and firing reaction, introduction of chemical electro analysis, acid-base titration curve, electrode and potentiometry, electrolysis and conductometry, voltammetry and polarographic spectrophotometry, atomic spectrometry, solvent extraction, chromatograph and experiments.

  17. Analytical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Chae, Myeong Hu; Lee, Hu Jun; Kim, Ha Seok

    1989-02-15

    This book give explanations on analytical chemistry with ten chapters, which deal with development of analytical chemistry, the theory of error with definition and classification, sample and treatment gravimetry on general process of gravimetry in aqueous solution and non-aqueous solution, precipitation titration about precipitation reaction and types, complexometry with summary and complex compound, oxidation-reduction equilibrium on electrode potential and potentiometric titration, solvent extraction and chromatograph and experiment with basic operation for chemical experiment.

  18. Analytical chemistry

    International Nuclear Information System (INIS)

    Chae, Myeong Hu; Lee, Hu Jun; Kim, Ha Seok

    1989-02-01

    This book give explanations on analytical chemistry with ten chapters, which deal with development of analytical chemistry, the theory of error with definition and classification, sample and treatment gravimetry on general process of gravimetry in aqueous solution and non-aqueous solution, precipitation titration about precipitation reaction and types, complexometry with summary and complex compound, oxidation-reduction equilibrium on electrode potential and potentiometric titration, solvent extraction and chromatograph and experiment with basic operation for chemical experiment.

  19. Green Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Collison, Melanie

    2011-05-15

    Green chemistry is the science of chemistry used in a way that will not use or create hazardous substances. Dr. Rui Resendes is working in this field at GreenCentre Canada, an offshoot of PARTEQ Innovations in Kingston, Ontario. GreenCentre's preliminary findings suggest their licensed product {sup S}witchable Solutions{sup ,} featuring 3 classes of solvents and a surfactant, may be useful in bitumen oil sands extraction.

  20. Reverse leakage current characteristics of InGaN/GaN multiple quantum well ultraviolet/blue/green light-emitting diodes

    Science.gov (United States)

    Zhou, Shengjun; Lv, Jiajiang; Wu, Yini; Zhang, Yuan; Zheng, Chenju; Liu, Sheng

    2018-05-01

    We investigated the reverse leakage current characteristics of InGaN/GaN multiple quantum well (MQW) near-ultraviolet (NUV)/blue/green light-emitting diodes (LEDs). Experimental results showed that the NUV LED has the smallest reverse leakage current whereas the green LED has the largest. The reason is that the number of defects increases with increasing nominal indium content in InGaN/GaN MQWs. The mechanism of the reverse leakage current was analyzed by temperature-dependent current–voltage measurement and capacitance–voltage measurement. The reverse leakage currents of NUV/blue/green LEDs show similar conduction mechanisms: at low temperatures, the reverse leakage current of these LEDs is attributed to variable-range hopping (VRH) conduction; at high temperatures, the reverse leakage current of these LEDs is attributed to nearest-neighbor hopping (NNH) conduction, which is enhanced by the Poole–Frenkel effect.

  1. Studies on the synthesis of cubic ZnS quantum dots, capping and optical–electrical characteristics

    International Nuclear Information System (INIS)

    Saravanan, R. Sakthi Sudar; Pukazhselvan, D.; Mahadevan, C.K.

    2012-01-01

    Highlights: ► Zinc acetate and sodium sulphide as reactants. Cubic QDs of size ∼3 nm in 1:3 reactant ratios with or without capping agent. ► At least 30 times smaller size while using microwave source instead of conventional heating source. ► Widening of band gap from 3.6 eV to 3.94 eV by reducing size of ZnS. ► Better conduction with lower activation energy in wide band gap ZnS. ► Thermionic emission mechanism for conduction phenomenon. - Abstract: This paper presents a comparative analysis of ZnS QDs synthesized by conventional and microwave heating techniques using zinc acetate and sodium sulphide reactants. The size of the quantum dots achieved by the latter technique (∼3 nm) is at least 30 times smaller than the former technique. Incorporation of excess Na 2 S and microwave treatment are the important factors responsible for controlling the size of ZnS nanocrystals. Furthermore, the distribution of quantum dots is highly influenced by the addition of small amount of NaOH. The UV–vis analysis reveals that the band gap can be widened up to 3.94 eV (correspond to ∼3 nm ZnS) from 3.67 eV (correspond to bulk ZnS). Surprisingly better conductivity is observed for the widest band gap ZnS of the present study; this could be due to defects/vacancies present in the system and its influence in the band structure. The higher conductivity value is supported by the smaller activation energy value, smaller dielectric constant and higher dielectric loss, etc. The conduction is further explained by thermionic emission mechanism.

  2. Theoretical chemistry advances and perspectives

    CERN Document Server

    Eyring, Henry

    1980-01-01

    Theoretical Chemistry: Advances and Perspectives, Volume 5 covers articles concerning all aspects of theoretical chemistry. The book discusses the mean spherical approximation for simple electrolyte solutions; the representation of lattice sums as Mellin-transformed products of theta functions; and the evaluation of two-dimensional lattice sums by number theoretic means. The text also describes an application of contour integration; a lattice model of quantum fluid; as well as the computational aspects of chemical equilibrium in complex systems. Chemists and physicists will find the book usef

  3. Condensate and feedwater systems, pumps, and water chemistry. Volume seven

    International Nuclear Information System (INIS)

    Anon.

    1986-01-01

    Subject matter includes condensate and feedwater systems (general features of condensate and feedwater systems, condenser hotwell level control, condensate flow, feedwater flow), pumps (principles of fluid flow, types of pumps, centrifugal pumps, positive displacement pumps, jet pumps, pump operating characteristics) and water chemistry (water chemistry fundamentals, corrosion, scaling, radiochemistry, water chemistry control processes, water pretreatment, PWR water chemistry, BWR water chemistry, condenser circulating water chemistry

  4. Quantum Effects in Biological Systems

    CERN Document Server

    2016-01-01

    Since the last decade the study of quantum mechanical phenomena in biological systems has become a vibrant field of research. Initially sparked by evidence of quantum effects in energy transport that is instrumental for photosynthesis, quantum biology asks the question of how methods and models from quantum theory can help us to understand fundamental mechanisms in living organisms. This approach entails a paradigm change challenging the related disciplines: The successful framework of quantum theory is taken out of its low-temperature, microscopic regimes and applied to hot and dense macroscopic environments, thereby extending the toolbox of biology and biochemistry at the same time. The Quantum Effects in Biological Systems conference is a platform for researchers from biology, chemistry and physics to present and discuss the latest developments in the field of quantum biology. After meetings in Lisbon (2009), Harvard (2010), Ulm (2011), Berkeley (2012), Vienna (2013), Singapore (2014) and Florence (2015),...

  5. Quantum control in infinite dimensions

    International Nuclear Information System (INIS)

    Karwowski, Witold; Vilela Mendes, R.

    2004-01-01

    Accurate control of quantum evolution is an essential requirement for quantum state engineering, laser chemistry, quantum information and quantum computing. Conditions of controllability for systems with a finite number of energy levels have been extensively studied. By contrast, results for controllability in infinite dimensions have been mostly negative, stating that full control cannot be achieved with a finite-dimensional control Lie algebra. Here we show that by adding a discrete operation to a Lie algebra it is possible to obtain full control in infinite dimensions with a small number of control operators

  6. The world of quantum matter

    CERN Multimedia

    CERN. Geneva

    2006-01-01

    In my lecture series, I will present the recent spectacular advances in the field of quantum gases and macroscopic quantum physics. A variety of subjects will be covered including Bose condensates and degenerate Fermi gases, ultracold molecules and chemistry near absolute zero, Rydberg gases, single-atom manipulation, quantum information processing, as well as applications of cold atoms as precision targets. The topics of the lectures are: I. Physics near absolute zero II. Bose condensation and Fermi degeneracy III. Molecules, Rydberg gases and other exotic species IV. Single-atom manipulation, quantum information processing and ultracold atoms as targets in storage rings

  7. Theoretical Investigation by Quantum Mechanics on the Tunnel Diode Effect of Electric Conductive Characteristics and Haptic Sensing in MCF Rubber

    Directory of Open Access Journals (Sweden)

    Kunio Shimada

    2010-01-01

    Full Text Available By applying our developed intelligent fluid, magnetic compound fluid (MCF, to silicon oil rubber, we have made the MCF rubber highly sensitive to temperature and electric conduction. MCF is useful as the element material in haptic robot sensors and other related devices. In the present paper, we clarified the relationship between the electric current and the voltage under a tensile strain by utilizing the quantum mechanics theory on the multibarrier potential problem. The experimental results could be qualitatively explained by our proposed theory. The electrons can be moved between the solid materials by the tunnel effect. The relation between voltage and electric current is affected by the formation of the clusters, and it is changed by the application of heat. We also clarified experimentally the present MCF rubber useful in haptic sensors. Because the motions of humans and robots are different, the sensing of the rubber is different, depending on the placement. However, as for both motions of human and robot, there is no quantitative difference in the electric resistance among kinetic energy, momentum, and force. The sensing is also different based on the stiffness of the surface to which the sensor is adhered.

  8. Broadband light trapping strategies for quantum-dot photovoltaic cells (>10%) and their issues with the measurement of photovoltaic characteristics.

    Science.gov (United States)

    Cho, Changsoon; Song, Jung Hoon; Kim, Changjo; Jeong, Sohee; Lee, Jung-Yong

    2017-12-12

    Bandgap tunability and broadband absorption make quantum-dot (QD) photovoltaic cells (PVs) a promising candidate for future solar energy conversion systems. Approaches to improving the electrical properties of the active layer increase efficiency in part. The present study focuses on optical room for enhancement in QD PVs over wide spectrum in the near-infrared (NIR) region. We find that ray-optical light trapping schemes rather than the nanophotonics approach may be the best solution for enhancing broadband QD PVs by suppressing the escape probability of internal photons without spectral dependency. Based on the theoretical study of diverse schemes for various bandgaps, we apply a V-groove structure and a V-groove textured compound parabolic trapper (VCPT) to PbS-based QD PVs along with the measurement issues for PVs with a light scattering layer. The efficiency of the best device is improved from 10.3% to 11.0% (certified to 10.8%) by a V-groove structure despite the possibility of underestimation caused by light scattering in small-area devices (aperture area: 0.0625 cm 2 ). By minimizing such underestimation, even greater enhancements of 13.6% and 15.6% in short circuit current are demonstrated for finger-type devices (0.167 cm 2 without aperture) and large-area devices (2.10 cm 2 with an aperture of 0.350 cm 2 ), respectively, using VCPT.

  9. Physical and electrical characteristics of Si/SiC quantum dot superlattice solar cells with passivation layer of aluminum oxide.

    Science.gov (United States)

    Tsai, Yi-Chia; Li, Yiming; Samukawa, Seiji

    2017-12-01

    In this work, we numerically simulate the silicon (Si)/silicon carbide (SiC) quantum dot superlattice solar cell (SiC-QDSL) with aluminum oxide (Al 2 O 3 -QDSL) passivation. By exploiting the passivation layer of Al 2 O 3 , the high photocurrent and the conversion efficiency can be achieved without losing the effective bandgap. Based on the two-photon transition mechanism in an AM1.5 and a one sun illumination, the simulated short-circuit current (J sc ) of 4.77 mA cm -2 is very close to the experimentally measured 4.75 mA cm -2 , which is higher than those of conventional SiC-QDSLs. Moreover, the efficiency fluctuation caused by the structural variation is less sensitive by using the passivation layer. A high conversion efficiency of 17.4% is thus estimated by adopting the QD's geometry used in the experiment; and, it can be further boosted by applying a hexagonal QD formation with an inter-dot spacing of 0.3 nm.

  10. Investigation of bearing inner ring-cage thermal characteristics based on CdTe quantum dots fluorescence thermometry

    International Nuclear Information System (INIS)

    Yan, Ke; Yan, Bei; Li, Ben Q.; Hong, Jun

    2017-01-01

    Highlights: • A novel method for bearing inner ring/cage thermal monitoring was first presented. • Temperature rise of bearing inner ring in real work condition was obtained. • The rotation speed (6000 r/min) measured here is much higher than all the existing methods. - Abstract: A novel wireless temperature sensor and non-intrusive temperature measurement method for bearing monitoring were proposed in this paper, based on spectrum parameter analysis of CdTe quantum dots films. The CdTe QDs were synthesized and were used in constructing of a sensor film by means of Layer-by-layer Electrostatic Self-assembly method. The fluorescence spectrum properties of the sensor were characterized. At rotation speed 5000–6000 r/min, bearing cage and inner ring temperature were presented first in this paper by the CdTe QDs sensor. The results were verified by theoretical analysis and by thermocouples, with an error typically below 10% or smaller. Compared to the traditional outer ring monitoring, the measurement and monitoring of bearing rolling elements is of very importance, especially at high rotation speed.

  11. Physical and electrical characteristics of Si/SiC quantum dot superlattice solar cells with passivation layer of aluminum oxide

    Science.gov (United States)

    Tsai, Yi-Chia; Li, Yiming; Samukawa, Seiji

    2017-12-01

    In this work, we numerically simulate the silicon (Si)/silicon carbide (SiC) quantum dot superlattice solar cell (SiC-QDSL) with aluminum oxide (Al2O3-QDSL) passivation. By exploiting the passivation layer of Al2O3, the high photocurrent and the conversion efficiency can be achieved without losing the effective bandgap. Based on the two-photon transition mechanism in an AM1.5 and a one sun illumination, the simulated short-circuit current (J sc) of 4.77 mA cm-2 is very close to the experimentally measured 4.75 mA cm-2, which is higher than those of conventional SiC-QDSLs. Moreover, the efficiency fluctuation caused by the structural variation is less sensitive by using the passivation layer. A high conversion efficiency of 17.4% is thus estimated by adopting the QD’s geometry used in the experiment; and, it can be further boosted by applying a hexagonal QD formation with an inter-dot spacing of 0.3 nm.

  12. Effect of capacitive feedback on the characteristics of direct current superconducting quantum interference device coupled to a multiturn input coil

    International Nuclear Information System (INIS)

    Minotani, T.; Enpuku, K.; Kuroki, Y.

    1997-01-01

    Distortion of voltage versus flux (V endash Φ) relation of a dc superconducting quantum interference device (SQUID) coupled to a multiturn input coil is studied. First, resonant behavior of the coupled SQUID due to the so-called input coil resonance is clarified. It is shown that large rf noise flux is produced by the input coil resonance. This rf flux is added to the SQUID, and results in large rf voltage across the SQUID. In the case where parasitic capacitance exists between the input coil and the ground of the SQUID, this rf voltage produces the rf flux again, i.e., a feedback loop for the rf flux is formed. Taking into account this capacitive feedback, we study the V endash Φ relation of the coupled SQUID. Numerical simulation shows that the V endash Φ relation is distorted considerably by the feedback mechanism. The simulation result explains well the experimental V endash Φ relation of the coupled SQUID. The combination of the input coil resonance with the capacitive feedback is the most likely mechanism for the distorted V endash Φ curve of the coupled SQUID. The condition for occurrence of the distorted V endash Φ curve due to the capacitive feedback is also obtained, and methods to prevent degradation are discussed. copyright 1997 American Institute of Physics

  13. Quantum optics

    National Research Council Canada - National Science Library

    Agarwal, G. S

    2013-01-01

    ..., quantum metrology, spin squeezing, control of decoherence and many other key topics. Readers are guided through the principles of quantum optics and their uses in a wide variety of areas including quantum information science and quantum mechanics...

  14. Quantum solitons

    Energy Technology Data Exchange (ETDEWEB)

    Abram, I [Centre National d' Etudes des Telecommunications (CNET), 196 Avenue Henri Ravera, F-92220 Bagneux (France)

    1999-02-01

    Two of the most remarkable properties of light - squeezing and solitons - are being combined in a new generation of experiments that could revolutionize optics and communications. One area of application concerns the transmission and processing of classical (binary) information, in which the presence or absence of a soliton in a time-window corresponds to a ''1'' or ''0'', as in traditional optical-fibre communications. However, since solitons occur at fixed power levels, we do not have the luxury of being able to crank up the input power to improve the signal-to-noise ratio at the receiving end. Nevertheless, the exploitation of quantum effects such as squeezing could help to reduce noise and improve fidelity. In long-distance communications, where the signal is amplified every 50-100 kilometres or so, the soliton pulse is strongest just after the amplifier. Luckily this is where the bulk of the nonlinear interaction needed to maintain the soliton shape occurs. However, the pulse gets weaker as it propagates along the fibre, so the nonlinear interaction also becomes weakerand weaker. This means that dispersive effects become dominant until the next stage of amplification, where the nonlinearity takes over again. One problem is that quantum fluctuations in the amplifiers lead to random jumps in the central wavelength of the individual solitons, and this results in a random variation of the speed of individual solitons in the fibre. Several schemes have been devised to remove this excess noise and bring the train of solitons back to the orderly behaviour characteristic of a stable coherent state (e.g. the solitons could be passed through a spectral filter). Photon-number squeezing could also play a key role in solving this problem. For example, if the solitons are number-squeezed immediately after amplification, there will be a smaller uncertainty in the nonlinearity that keeps the soliton in shape and, therefore, there will also be less noise in the soliton. This

  15. Radiation chemistry

    International Nuclear Information System (INIS)

    Swallow, A.J.

    1983-01-01

    The subject is covered in chapters, entitled: introduction (defines scope of article as dealing with the chemistry of reactive species, (e.g. excess electrons, excited states, free radicals and inorganic ions in unusual valency states) as studied using radiation with radiation chemistry in its traditional sense and with biological and industrial applications); gases; water and simple inorganic systems; aqueous metallo-organic compounds and metalloproteins; small organic molecules in aqueous solution; microheterogeneous systems; non-aqueous liquids and solutions; solids; biological macromolecules; synthetic polymers. (U.K.)

  16. Indoor Chemistry

    DEFF Research Database (Denmark)

    Weschler, Charles J.; Carslaw, Nicola

    2018-01-01

    This review aims to encapsulate the importance, ubiquity, and complexity of indoor chemistry. We discuss the many sources of indoor air pollutants and summarize their chemical reactions in the air and on surfaces. We also summarize some of the known impacts of human occupants, who act as sources...... and sinks of indoor chemicals, and whose activities (e.g., cooking, cleaning, smoking) can lead to extremely high pollutant concentrations. As we begin to use increasingly sensitive and selective instrumentation indoors, we are learning more about chemistry in this relatively understudied environment....

  17. Opportunistic quantum network coding based on quantum teleportation

    Science.gov (United States)

    Shang, Tao; Du, Gang; Liu, Jian-wei

    2016-04-01

    It seems impossible to endow opportunistic characteristic to quantum network on the basis that quantum channel cannot be overheard without disturbance. In this paper, we propose an opportunistic quantum network coding scheme by taking full advantage of channel characteristic of quantum teleportation. Concretely, it utilizes quantum channel for secure transmission of quantum states and can detect eavesdroppers by means of quantum channel verification. What is more, it utilizes classical channel for both opportunistic listening to neighbor states and opportunistic coding by broadcasting measurement outcome. Analysis results show that our scheme can reduce the times of transmissions over classical channels for relay nodes and can effectively defend against classical passive attack and quantum active attack.

  18. Barrier lowering effect and dark current characteristics in asymmetric GaAs/AlGaAs multi quantum well structure

    Energy Technology Data Exchange (ETDEWEB)

    Altin, E. [Inonu University, Scientific and Technological Research Center, Malatya (Turkey); Anadolu University, Department of Physics, Eskisehir (Turkey); Hostut, M. [Akdeniz University, Department of Secondary Education of Science and Maths., Division of Physics Education, Antalya (Turkey); Ergun, Y. [Anadolu University, Department of Physics, Eskisehir (Turkey)

    2011-12-15

    In this study, we investigate dark current voltage characteristics of GaAs/AlGaAs staircase-like asymmetric multiquantum well structure at various temperatures experimentally. The activation energy is calculated by using Arrhenius plots at different voltages. It is found that the activation energy decreased with increasing electric field. This result is evaluated using a barrier lowering effect which is a combination of geometrical and Poole-Frenkel effects. Measured dark current density-voltage (J-V) characteristics compared with the Levine model, 3D carrier drift model and the emission capture model. The best agreement with the experimental results of dark current densities is obtained by the Levine model. (orig.)

  19. Quantum Instantons and Quantum Chaos

    OpenAIRE

    Jirari, H.; Kröger, H.; Luo, X. Q.; Moriarty, K. J. M.; Rubin, S. G.

    1999-01-01

    Based on a closed form expression for the path integral of quantum transition amplitudes, we suggest rigorous definitions of both, quantum instantons and quantum chaos. As an example we compute the quantum instanton of the double well potential.

  20. FPS scientific and supercomputers computers in chemistry

    International Nuclear Information System (INIS)

    Curington, I.J.

    1987-01-01

    FPS Array Processors, scientific computers, and highly parallel supercomputers are used in nearly all aspects of compute-intensive computational chemistry. A survey is made of work utilizing this equipment, both published and current research. The relationship of the computer architecture to computational chemistry is discussed, with specific reference to Molecular Dynamics, Quantum Monte Carlo simulations, and Molecular Graphics applications. Recent installations of the FPS T-Series are highlighted, and examples of Molecular Graphics programs running on the FPS-5000 are shown

  1. Superheavy Elements Challenge Experimental and Theoretical Chemistry

    CERN Document Server

    Zvára, I

    2003-01-01

    When reflecting on the story of superheavy elements, the an experimenter, acknowledges the role, which the predictions of nuclear and chemical theories have played in ongoing studies. Today, the problems of major interest for experimental chemistry are the studies of elements 112 and 114 including their chemical identification. Advanced quantum chemistry calculations of atoms and molecules would be of much help. First experiments with element 112 evidence that the metal is much more volatile and inert than mercury.

  2. Quantum metrology

    International Nuclear Information System (INIS)

    Xiang Guo-Yong; Guo Guang-Can

    2013-01-01

    The statistical error is ineluctable in any measurement. Quantum techniques, especially with the development of quantum information, can help us squeeze the statistical error and enhance the precision of measurement. In a quantum system, there are some quantum parameters, such as the quantum state, quantum operator, and quantum dimension, which have no classical counterparts. So quantum metrology deals with not only the traditional parameters, but also the quantum parameters. Quantum metrology includes two important parts: measuring the physical parameters with a precision beating the classical physics limit and measuring the quantum parameters precisely. In this review, we will introduce how quantum characters (e.g., squeezed state and quantum entanglement) yield a higher precision, what the research areas are scientists most interesting in, and what the development status of quantum metrology and its perspectives are. (topical review - quantum information)

  3. Handbook of heterocyclic chemistry

    National Research Council Canada - National Science Library

    Katritzky, Alan R

    2010-01-01

    ... Heterocyclic Chemistry I (1984) Comprehensive Heterocyclic Chemistry II (1996) Comprehensive Heterocyclic Chemistry III (2008) Comprehensive Organic Functional Group Transformations I (1995) Compreh...

  4. Reinventing Chemistry

    OpenAIRE

    Whitesides, George McClelland

    2015-01-01

    Chemistry is in a period of change, from an era focused on molecules and reactions, to one in which manipulations of systems of molecules and reactions will be essential parts of controlling larger systems. This Essay traces paths from the past to possible futures.

  5. Chemistry Notes

    Science.gov (United States)

    School Science Review, 1972

    1972-01-01

    Short articles on the kinetics of the hydrogen peroxide-iodide ion reaction, simulation of fluidization catalysis, the use of Newman projection diagrams to represent steric relationships in organic chemistry, the use of synthetic substrates for proteolytic enzyme reactions, and two simple clock reactions"--hydrolysis of halogenoalkanes and…

  6. Quantum Distinction: Quantum Distinctiones!

    OpenAIRE

    Zeps, Dainis

    2009-01-01

    10 pages; How many distinctions, in Latin, quantum distinctiones. We suggest approach of anthropic principle based on anthropic reference system which should be applied equally both in theoretical physics and in mathematics. We come to principle that within reference system of life subject of mathematics (that of thinking) should be equated with subject of physics (that of nature). For this reason we enter notions of series of distinctions, quantum distinction, and argue that quantum distinct...

  7. Quantum information, cognition, and music

    Science.gov (United States)

    Dalla Chiara, Maria L.; Giuntini, Roberto; Leporini, Roberto; Negri, Eleonora; Sergioli, Giuseppe

    2015-01-01

    Parallelism represents an essential aspect of human mind/brain activities. One can recognize some common features between psychological parallelism and the characteristic parallel structures that arise in quantum theory and in quantum computation. The article is devoted to a discussion of the following questions: a comparison between classical probabilistic Turing machines and quantum Turing machines.possible applications of the quantum computational semantics to cognitive problems.parallelism in music. PMID:26539139

  8. Quantum information, cognition and music.

    Directory of Open Access Journals (Sweden)

    Maria Luisa eDalla Chiara

    2015-10-01

    Full Text Available Parallelism represents an essential aspect of human mind/brain activities. One can recognize some common features between psychological parallelism and the characteristic parallel structures that arise in quantum theory and in quantum computation. The article is devoted to a discussion of the following questions:1 a comparison between classical probabilistic Turing machines and quantum Turing machines;2 possible applications of the quantum computational semantics to cognitive problems;3 parallelism in music.

  9. The formalisms of quantum mechanics an introduction

    CERN Document Server

    David, Francois

    2015-01-01

    These lecture notes present a concise and introductory, yet as far as possible coherent, view of the main formalizations of quantum mechanics and of quantum field theories, their interrelations and their theoretical foundations. The “standard” formulation of quantum mechanics (involving the Hilbert space of pure states, self-adjoint operators as physical observables, and the probabilistic interpretation given by the Born rule) on one hand, and the path integral and functional integral representations of probabilities amplitudes on the other, are the standard tools used in most applications of quantum theory in physics and chemistry. Yet, other mathematical representations of quantum mechanics sometimes allow better comprehension and justification of quantum theory. This text focuses on two of such representations: the algebraic formulation of quantum mechanics and the “quantum logic” approach. Last but not least, some emphasis will also be put on understanding the relation between quantum physics and ...

  10. Quantum physics meets biology.

    Science.gov (United States)

    Arndt, Markus; Juffmann, Thomas; Vedral, Vlatko

    2009-12-01

    Quantum physics and biology have long been regarded as unrelated disciplines, describing nature at the inanimate microlevel on the one hand and living species on the other hand. Over the past decades the life sciences have succeeded in providing ever more and refined explanations of macroscopic phenomena that were based on an improved understanding of molecular structures and mechanisms. Simultaneously, quantum physics, originally rooted in a world-view of quantum coherences, entanglement, and other nonclassical effects, has been heading toward systems of increasing complexity. The present perspective article shall serve as a "pedestrian guide" to the growing interconnections between the two fields. We recapitulate the generic and sometimes unintuitive characteristics of quantum physics and point to a number of applications in the life sciences. We discuss our criteria for a future "quantum biology," its current status, recent experimental progress, and also the restrictions that nature imposes on bold extrapolations of quantum theory to macroscopic phenomena.

  11. Consistent Quantum Theory

    Science.gov (United States)

    Griffiths, Robert B.

    2001-11-01

    Quantum mechanics is one of the most fundamental yet difficult subjects in physics. Nonrelativistic quantum theory is presented here in a clear and systematic fashion, integrating Born's probabilistic interpretation with Schrödinger dynamics. Basic quantum principles are illustrated with simple examples requiring no mathematics beyond linear algebra and elementary probability theory. The quantum measurement process is consistently analyzed using fundamental quantum principles without referring to measurement. These same principles are used to resolve several of the paradoxes that have long perplexed physicists, including the double slit and Schrödinger's cat. The consistent histories formalism used here was first introduced by the author, and extended by M. Gell-Mann, J. Hartle and R. Omnès. Essential for researchers yet accessible to advanced undergraduate students in physics, chemistry, mathematics, and computer science, this book is supplementary to standard textbooks. It will also be of interest to physicists and philosophers working on the foundations of quantum mechanics. Comprehensive account Written by one of the main figures in the field Paperback edition of successful work on philosophy of quantum mechanics

  12. Changes in optical properties, chemistry, and micropore and mesopore characteristics of bituminous coal at the contact with dikes in the Illinois Basin

    Science.gov (United States)

    Mastalerz, Maria; Drobniak, A.; Schimmelmann, A.

    2009-01-01

    Changes in high-volatile bituminous coal (Pennsylvanian) near contacts with two volcanic intrusions in Illinois were investigated with respect to optical properties, coal chemistry, and coal pore structure. Vitrinite reflectance (Ro) increases from 0.62% to 5.03% within a distance of 5.5??m from the larger dike, and from 0.63% to 3.71% within 3.3??m from the small dike. Elemental chemistry of the coal shows distinct reductions in hydrogen and nitrogen content close to the intrusions. No trend was observed for total sulfur content, but decreases in sulfate content towards the dikes indicate thermochemical sulfate reduction (TSR). Contact-metamorphism has a dramatic effect on coal porosity, and microporosity in particular. Around the large dike, the micropore volume, after a slight initial increase, progressively decreases from 0.0417??cm3/g in coal situated 4.7??m from the intrusive contact to 0.0126??cm3/g at the contact. Strongly decreasing mesopore and micropore volumes in the altered zone, together with frequent cleat and fracture filling by calcite, indicate deteriorating conditions for both coalbed gas sorption and gas transmissibility. ?? 2008 Elsevier B.V. All rights reserved.

  13. The quantum-chemical modeling of structure and spectral characteristics for molecular complexes in system «penton-terlon»

    Directory of Open Access Journals (Sweden)

    Andrey V. Tokar

    2014-03-01

    Full Text Available The structure and spectral properties for molecular complexes, which formed by added monomer form of pentaplast as well as N-phenylbenzamide with some species of intermolecular interaction in system «penton-terlon» have been investigated at ab initio level of theory. It is shown, that the main contribution in total energy of molecules have included by dispersion forces, which realized between Chlorine atom of CH2Cl-group and Hydrogen atoms of benzene rings with amide fragment. The proposed theoretical models are validated in reflection of spectral and energetic characteristics of investigating system. Finally, the results of calculations are in good agreement with that data, which have been obtained for such type modeling previously.

  14. Structural characteristics and harmonic vibrational analysis of the stable conformer of 2,3-epoxypropanol by quantum chemical methods.

    Science.gov (United States)

    Arjunan, V; Rani, T; Santhanam, R; Mohan, S

    2012-10-01

    The FT-IR and FT-Raman spectra of H bond inner conformer of 2,3-epoxypropanol have been recorded in the regions 3700-400 and 3700-100 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The normal coordinate analysis was carried out to confirm the precision of the assignments. The structure of the conformers H bond inner and H bond outer1 were optimised and the structural characteristics were determined by density functional theory (DFT) using B3LYP and MP2 methods with 6-31G** and 6-311++G** basis sets. The vibrational frequencies were calculated in all these methods and were compared with the experimental frequencies which yield good agreement between observed and calculated frequencies. The electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Copyright © 2012 Elsevier B.V. All rights reserved.

  15. Chemistry and physics

    International Nuclear Information System (INIS)

    Broerse, J.J.; Barendsen, G.W.; Kal, H.B.; Kogel, A.J. van der

    1983-01-01

    This book contains the extended abstracts of the contributions of the poster workshop sessions on chemistry and physics of the 7th international congress of radiation research. They cover the following main topics: primary processes in radiation physics and chemistry, general chemistry in radiation chemistry, DNA and model systems in radiation chemistry, molecules of biological interest in radiation chemistry, techniques in radiation chemistry, hot atom chemistry. refs.; figs.; tabs

  16. Fine chemistry

    International Nuclear Information System (INIS)

    Laszlo, P.

    1988-01-01

    The 1988 progress report of the Fine Chemistry laboratory (Polytechnic School, France) is presented. The research programs are centered on the renewal of the organic chemistry most important reactions and on the invention of new, highly efficient and highly selective reactions, by applying low cost reagents and solvents. An important research domain concerns the study and fabrication of new catalysts. They are obtained by means of the reactive sputtering of the metals and metal oxydes thin films. The Monte Carlo simulations of the long-range electrostatic interaction in a clay and the obtention of acrylamides from anhydrous or acrylic ester are summarized. Moreover, the results obtained in the field of catalysis are also given. The published papers and the congress communications are included [fr

  17. Radioanalytical chemistry

    International Nuclear Information System (INIS)

    1982-01-01

    The bibliography of Hungarian literature in the field of radioanalytical chemistry covers the four-year period 1976-1979. The list of papers contains 290 references in the alphabetical order of the first authors. The majority of the titles belongs to neutron activation analysis, labelling, separation and determination of radioactive isotopes. Other important fields like radioimmunoassay, environmental protection etc. are covered as well. (Sz.J.)

  18. Analytical chemistry

    International Nuclear Information System (INIS)

    Anon.

    1985-01-01

    The division for Analytical Chemistry continued to try and develope an accurate method for the separation of trace amounts from mixtures which, contain various other elements. Ion exchange chromatography is of special importance in this regard. New separation techniques were tried on certain trace amounts in South African standard rock materials and special ceramics. Methods were also tested for the separation of carrier-free radioisotopes from irradiated cyclotron discs

  19. Recent development in computational actinide chemistry

    International Nuclear Information System (INIS)

    Li Jun

    2008-01-01

    Ever since the Manhattan project in World War II, actinide chemistry has been essential for nuclear science and technology. Yet scientists still seek the ability to interpret and predict chemical and physical properties of actinide compounds and materials using first-principle theory and computational modeling. Actinide compounds are challenging to computational chemistry because of their complicated electron correlation effects and relativistic effects, including spin-orbit coupling effects. There have been significant developments in theoretical studies on actinide compounds in the past several years. The theoretical capabilities coupled with new experimental characterization techniques now offer a powerful combination for unraveling the complexities of actinide chemistry. In this talk, we will provide an overview of our own research in this field, with particular emphasis on applications of relativistic density functional and ab initio quantum chemical methods to the geometries, electronic structures, spectroscopy and excited-state properties of small actinide molecules such as CUO and UO 2 and some large actinide compounds relevant to separation and environment science. The performance of various density functional approaches and wavefunction theory-based electron correlation methods will be compared. The results of computational modeling on the vibrational, electronic, and NMR spectra of actinide compounds will be briefly discussed as well [1-4]. We will show that progress in relativistic quantum chemistry, computer hardware and computational chemistry software has enabled computational actinide chemistry to emerge as a powerful and predictive tool for research in actinide chemistry. (authors)

  20. Industrial chemistry engineering

    International Nuclear Information System (INIS)

    1993-01-01

    This book on industrial chemistry engineering is divided in two parts. The first part deals with industrial chemistry, inorganic industrial chemistry, organic industrial chemistry, analytical chemistry and practical questions. The last parts explain the chemical industry, a unit parts and thermodynamics in chemical industry and reference. It reveals the test subjects for the industrial chemistry engineering with a written examination and practical skill.

  1. Computational chemistry

    Science.gov (United States)

    Arnold, J. O.

    1987-01-01

    With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

  2. Green chemistry

    International Nuclear Information System (INIS)

    Warner, John C.; Cannon, Amy S.; Dye, Kevin M.

    2004-01-01

    A grand challenge facing government, industry, and academia in the relationship of our technological society to the environment is reinventing the use of materials. To address this challenge, collaboration from an interdisciplinary group of stakeholders will be necessary. Traditionally, the approach to risk management of materials and chemicals has been through inerventions intended to reduce exposure to materials that are hazardous to health and the environment. In 1990, the Pollution Prevention Act encouraged a new tact-elimination of hazards at the source. An emerging approach to this grand challenge seeks to embed the diverse set of environmental perspectives and interests in the everyday practice of the people most responsible for using and creating new materials--chemists. The approach, which has come to be known as Green Chemistry, intends to eliminate intrinsic hazard itself, rather than focusing on reducing risk by minimizing exposure. This chapter addresses the representation of downstream environmental stakeholder interests in the upstream everyday practice that is reinventing chemistry and its material inputs, products, and waste as described in the '12 Principles of Green Chemistry'

  3. Large eddy simulation of spray and combustion characteristics with realistic chemistry and high-order numerical scheme under diesel engine-like conditions

    International Nuclear Information System (INIS)

    Zhou, Lei; Luo, Kai Hong; Qin, Wenjin; Jia, Ming; Shuai, Shi Jin

    2015-01-01

    Highlights: • MUSCL differencing scheme in LES method is used to investigate liquid fuel spray and combustion process. • Using MUSCL can accurately capture the gas phase velocity distribution and liquid spray features. • Detailed chemistry mechanism with a parallel algorithm was used to calculate combustion process. • Increasing oxygen concentration can decrease ignition delay time and flame LOL. - Abstract: The accuracy of large eddy simulation (LES) for turbulent combustion depends on suitably implemented numerical schemes and chemical mechanisms. In the original KIVA3V code, finite difference schemes such as QSOU (Quasi-second-order upwind) and PDC (Partial Donor Cell Differencing) cannot achieve good results or even computational stability when using coarse grids due to large numerical diffusion. In this paper, the MUSCL (Monotone Upstream-centered Schemes for Conservation Laws) differencing scheme is implemented into KIVA3V-LES code to calculate the convective term. In the meantime, Lu’s n-heptane reduced 58-species mechanisms (Lu, 2011) is used to calculate chemistry with a parallel algorithm. Finally, improved models for spray injection are also employed. With these improvements, the KIVA3V-LES code is renamed as KIVALES-CP (Chemistry with Parallel algorithm) in this study. The resulting code was used to study the gas–liquid two phase jet and combustion under various diesel engine-like conditions in a constant volume vessel. The results show that using the MUSCL scheme can accurately capture the spray shape and fuel vapor penetration using even a coarse grid, in comparison with the Sandia experimental data. Similarly good results are obtained for three single-component fuels, i-Octane (C8H18), n-Dodecanese (C12H26), and n-Hexadecane (C16H34) with very different physical properties. Meanwhile the improved methodology is able to accurately predict ignition delay and flame lift-off length (LOL) under different oxygen concentrations from 10% to 21

  4. Resistance Switching Memory Characteristics of Si/CaF2/CdF2 Quantum-Well Structures Grown on Metal (CoSi2) Layer

    Science.gov (United States)

    Denda, Junya; Uryu, Kazuya; Watanabe, Masahiro

    2013-04-01

    A novel scheme of resistance switching random access memory (ReRAM) devices fabricated using Si/CaF2/CdF2/CaF2/Si quantum-well structures grown on metal CoSi2 layer formed on a Si substrate has been proposed, and embryonic write/erase memory operation has been demonstrated at room temperature. It has been found that the oxide-mediated epitaxy (OME) technique for forming the CoSi2 layer on Si dramatically improves the stability and reproducibility of the current-voltage (I-V) curve. This technology involves 10-nm-thick Co layer deposition on a protective oxide prepared by boiling in a peroxide-based solution followed by annealing at 550 °C for 30 min for silicidation in ultrahigh vacuum. A switching voltage of lower than 1 V, a peak current density of 32 kA/cm2, and an ON/OFF ratio of 10 have been observed for the sample with the thickness sequence of 0.9/0.9/2.5/0.9/5.0 nm for the respective layers in the Si/CaF2/CdF2/CaF2/Si structure. Results of surface morphology analysis suggest that the grain size of crystal islands with flat surfaces strongly affects the quality of device characteristics.

  5. Quantum walks, quantum gates, and quantum computers

    International Nuclear Information System (INIS)

    Hines, Andrew P.; Stamp, P. C. E.

    2007-01-01

    The physics of quantum walks on graphs is formulated in Hamiltonian language, both for simple quantum walks and for composite walks, where extra discrete degrees of freedom live at each node of the graph. It is shown how to map between quantum walk Hamiltonians and Hamiltonians for qubit systems and quantum circuits; this is done for both single-excitation and multiexcitation encodings. Specific examples of spin chains, as well as static and dynamic systems of qubits, are mapped to quantum walks, and walks on hyperlattices and hypercubes are mapped to various gate systems. We also show how to map a quantum circuit performing the quantum Fourier transform, the key element of Shor's algorithm, to a quantum walk system doing the same. The results herein are an essential preliminary to a Hamiltonian formulation of quantum walks in which coupling to a dynamic quantum environment is included

  6. Quantum groups, orthogonal polynomials and applications to some dynamical systems; Groupes quantiques, polynomes orthogonaux et applications a quelques systemes dynamiques

    Energy Technology Data Exchange (ETDEWEB)

    Campigotto, C

    1993-12-01

    The first part is concerned with the introduction of quantum groups as an extension of Lie groups. In particular, we study the case of unitary enveloping algebras in dimension 2. We then connect the quantum group formalism to the construction of g CGC recurrent relations. In addition, we construct g-deformed Krawtchouck and Meixner orthogonal polynomials and list their respective main characteristics. The second part deals with some dynamical systems from a classical, a quantum and a gp-analogue point of view. We investigate the Coulomb Kepler system by using the canonical namical systems which contain as special cases some interesting systems for nuclear of atomic physics and for quantum chemistry, such as the Hartmann system, the ring-shaped oscillator, the Smarodinsky-Winternitz system, the Aharonov-Bohen system and the dyania of Dirac and Schroedinger. (author). 291 refs.

  7. Assessing Advanced High School and Undergraduate Students' Thinking Skills: The Chemistry--From the Nanoscale to Microelectronics Module

    Science.gov (United States)

    Dori, Yehudit Judy; Dangur, Vered; Avargil, Shirly; Peskin, Uri

    2014-01-01

    Chemistry students in Israel have two options for studying chemistry: basic or honors (advanced placement). For instruction in high school honors chemistry courses, we developed a module focusing on abstract topics in quantum mechanics: Chemistry--From the Nanoscale to Microelectronics. The module adopts a visual-conceptual approach, which…

  8. Quantum memory Quantum memory

    Science.gov (United States)

    Le Gouët, Jean-Louis; Moiseev, Sergey

    2012-06-01

    Interaction of quantum radiation with multi-particle ensembles has sparked off intense research efforts during the past decade. Emblematic of this field is the quantum memory scheme, where a quantum state of light is mapped onto an ensemble of atoms and then recovered in its original shape. While opening new access to the basics of light-atom interaction, quantum memory also appears as a key element for information processing applications, such as linear optics quantum computation and long-distance quantum communication via quantum repeaters. Not surprisingly, it is far from trivial to practically recover a stored quantum state of light and, although impressive progress has already been accomplished, researchers are still struggling to reach this ambitious objective. This special issue provides an account of the state-of-the-art in a fast-moving research area that makes physicists, engineers and chemists work together at the forefront of their discipline, involving quantum fields and atoms in different media, magnetic resonance techniques and material science. Various strategies have been considered to store and retrieve quantum light. The explored designs belong to three main—while still overlapping—classes. In architectures derived from photon echo, information is mapped over the spectral components of inhomogeneously broadened absorption bands, such as those encountered in rare earth ion doped crystals and atomic gases in external gradient magnetic field. Protocols based on electromagnetic induced transparency also rely on resonant excitation and are ideally suited to the homogeneous absorption lines offered by laser cooled atomic clouds or ion Coulomb crystals. Finally off-resonance approaches are illustrated by Faraday and Raman processes. Coupling with an optical cavity may enhance the storage process, even for negligibly small atom number. Multiple scattering is also proposed as a way to enlarge the quantum interaction distance of light with matter. The

  9. Welcome to Quantum Science and Technology

    Science.gov (United States)

    Thew, Rob

    2016-03-01

    Quantum information science and related technologies now involve thousands of researchers worldwide, cutting across physics, chemistry, engineering, bioscience, applied mathematics and computer science, extending from fundamental science to novel applications and industry. This situation defines the scope and mission of Quantum Science and Technology, a new IOP journal serving the interests of this multidisciplinary field by publishing research of the highest quality and impact.

  10. Bioscience methodologies in physical chemistry an engineering and molecular approach

    CERN Document Server

    D'Amore, Alberto

    2013-01-01

    The field of bioscience methodologies in physical chemistry stands at the intersection of the power and generality of classical and quantum physics with the minute molecular complexity of chemistry and biology. This book provides an application of physical principles in explaining and rationalizing chemical and biological phenomena. It does not stick to the classical topics that are conventionally considered as part of physical chemistry; instead it presents principles deciphered from a modern point of view, which is the strength of this book.

  11. Quantum wave packet revivals

    International Nuclear Information System (INIS)

    Robinett, R.W.

    2004-01-01

    The numerical prediction, theoretical analysis, and experimental verification of the phenomenon of wave packet revivals in quantum systems has flourished over the last decade and a half. Quantum revivals are characterized by initially localized quantum states which have a short-term, quasi-classical time evolution, which then can spread significantly over several orbits, only to reform later in the form of a quantum revival in which the spreading reverses itself, the wave packet relocalizes, and the semi-classical periodicity is once again evident. Relocalization of the initial wave packet into a number of smaller copies of the initial packet ('minipackets' or 'clones') is also possible, giving rise to fractional revivals. Systems exhibiting such behavior are a fundamental realization of time-dependent interference phenomena for bound states with quantized energies in quantum mechanics and are therefore of wide interest in the physics and chemistry communities. We review the theoretical machinery of quantum wave packet construction leading to the existence of revivals and fractional revivals, in systems with one (or more) quantum number(s), as well as discussing how information on the classical period and revival time is encoded in the energy eigenvalue spectrum. We discuss a number of one-dimensional model systems which exhibit revival behavior, including the infinite well, the quantum bouncer, and others, as well as several two-dimensional integrable quantum billiard systems. Finally, we briefly review the experimental evidence for wave packet revivals in atomic, molecular, and other systems, and related revival phenomena in condensed matter and optical systems

  12. Multiconfigurational Green's function approaches in quantum chemistry

    International Nuclear Information System (INIS)

    Yeager, D.L.

    1984-01-01

    The author discusses multiconfigurational Green's function techniques and generalizations. In particular he is interested in developing and applying these techniques for isolated atoms and small molecules. Furthermore, he develops formalisms that are fairly clear, accurate, and capable of being applied to open-shell and highly-correlated systems as well as to closed-shell systems with little electronic correlation. The two kinds of Green's functions that this article discusses are the single-particle Green's function and the retarded two-time Green's function in the energy representation. The poles of the former give the ionization potentials and electron affinities while the poles of the latter give the excitation energies. The multiconfigurational approximations are known as the multiconfigurational electron propagator (MCEP) and the multiconfigurational time-dependent Hartree-Fock (MCTDHF) (also known as the multiconfigurational random phase approximation (MCRPA) or the multiconfigurational linear response), respectively. 44 references

  13. Quantum chemistry by random walk: Higher accuracy

    International Nuclear Information System (INIS)

    Anderson, J.B.

    1980-01-01

    The random walk method of solving the Schroedinger equation is extended to allow the calculation of eigenvalues of atomic and molecular systems with higher accuracy. The combination of direct calculation of the difference delta between a true wave function psi and a trial wave function psi/sub o/ with importance sampling greatly reduces systematic and statistical error. The method is illustrated with calculations for ground-state hydrogen and helium atoms using trial wave functions from variational calculations. The energies obtained are 20 to 100 times more accurate than those of the corresponding variational calculations

  14. Simple Perturbation Example for Quantum Chemistry.

    Science.gov (United States)

    Goodfriend, P. L.

    1985-01-01

    Presents a simple example that illustrates various aspects of the Rayleigh-Schrodinger perturbation theory. The example is a particularly good one because it is straightforward and can be compared with both the exact solution and with experimental data. (JN)

  15. The Dalton quantum chemistry program system

    DEFF Research Database (Denmark)

    Aidas, Kestutis; Angeli, Celestino; Bak, Keld Lars

    2014-01-01

    Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self-consistent-field, Møller–Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide...

  16. Quantum stochastics

    CERN Document Server

    Chang, Mou-Hsiung

    2015-01-01

    The classical probability theory initiated by Kolmogorov and its quantum counterpart, pioneered by von Neumann, were created at about the same time in the 1930s, but development of the quantum theory has trailed far behind. Although highly appealing, the quantum theory has a steep learning curve, requiring tools from both probability and analysis and a facility for combining the two viewpoints. This book is a systematic, self-contained account of the core of quantum probability and quantum stochastic processes for graduate students and researchers. The only assumed background is knowledge of the basic theory of Hilbert spaces, bounded linear operators, and classical Markov processes. From there, the book introduces additional tools from analysis, and then builds the quantum probability framework needed to support applications to quantum control and quantum information and communication. These include quantum noise, quantum stochastic calculus, stochastic quantum differential equations, quantum Markov semigrou...

  17. Introduction to quantum mechanics a time-dependent perspective

    CERN Document Server

    Tannor, David J

    2007-01-01

    "Introduction to Quantum Mechanics" covers quantum mechanics from a time-dependent perspective in a unified way from beginning to end. Intended for upper-level undergraduate and graduate courses this text will change the way people think about and teach quantum mechanics in chemistry and physics departments.

  18. Theoretical chemistry periodicities in chemistry and biology

    CERN Document Server

    Eyring, Henry

    1978-01-01

    Theoretical Chemistry: Periodicities in Chemistry and Biology, Volume 4 covers the aspects of theoretical chemistry. The book discusses the stably rotating patterns of reaction and diffusion; the chemistry of inorganic systems exhibiting nonmonotonic behavior; and population cycles. The text also describes the mathematical modeling of excitable media in neurobiology and chemistry; oscillating enzyme reactions; and oscillatory properties and excitability of the heart cell membrane. Selected topics from the theory of physico-chemical instabilities are also encompassed. Chemists, mechanical engin

  19. Solution chemistry

    Energy Technology Data Exchange (ETDEWEB)

    None

    1973-07-01

    Research progress is reported on studies in heavy element chemistry. Topics considered are: synergistic complexes of plutonyl ion; water uptake in synergistic systems; formation constants of some uranyl BETA -diketone complexes; thermodynamic acid dissociation constants of BETA -diketones; thermodynamic formation constants of uranyl BETA -diketonates; thiocyanate complexes of some trivalent lanthanides and actinides; stability constants of actinide complexes using dinonyl naphthalenesulfonic acid extraction; TBP extraction of actinides; stability constants of complexes of Pu(III) with 5- sulfosalicycllc acid; and solvent extraction behavior of Pu( VII). (DHM)

  20. Interstellar chemistry.

    Science.gov (United States)

    Klemperer, William

    2006-08-15

    In the past half century, radioastronomy has changed our perception and understanding of the universe. In this issue of PNAS, the molecular chemistry directly observed within the galaxy is discussed. For the most part, the description of the molecular transformations requires specific kinetic schemes rather than chemical thermodynamics. Ionization of the very abundant molecular hydrogen and atomic helium followed by their secondary reactions is discussed. The rich variety of organic species observed is a challenge for complete understanding. The role and nature of reactions involving grain surfaces as well as new spectroscopic observations of interstellar and circumstellar regions are topics presented in this special feature.

  1. Quantum Computing

    OpenAIRE

    Scarani, Valerio

    1998-01-01

    The aim of this thesis was to explain what quantum computing is. The information for the thesis was gathered from books, scientific publications, and news articles. The analysis of the information revealed that quantum computing can be broken down to three areas: theories behind quantum computing explaining the structure of a quantum computer, known quantum algorithms, and the actual physical realizations of a quantum computer. The thesis reveals that moving from classical memor...

  2. Quantum Malware

    OpenAIRE

    Wu, Lian-Ao; Lidar, Daniel A.

    2005-01-01

    When quantum communication networks proliferate they will likely be subject to a new type of attack: by hackers, virus makers, and other malicious intruders. Here we introduce the concept of "quantum malware" to describe such human-made intrusions. We offer a simple solution for storage of quantum information in a manner which protects quantum networks from quantum malware. This solution involves swapping the quantum information at random times between the network and isolated, distributed an...

  3. Quantumness beyond quantum mechanics

    International Nuclear Information System (INIS)

    Sanz, Ángel S

    2012-01-01

    Bohmian mechanics allows us to understand quantum systems in the light of other quantum traits than the well-known ones (coherence, diffraction, interference, tunnelling, discreteness, entanglement, etc.). Here the discussion focusses precisely on two of these interesting aspects, which arise when quantum mechanics is thought within this theoretical framework: the non-crossing property, which allows for distinguishability without erasing interference patterns, and the possibility to define quantum probability tubes, along which the probability remains constant all the way. Furthermore, taking into account this hydrodynamic-like description as a link, it is also shown how this knowledge (concepts and ideas) can be straightforwardly transferred to other fields of physics (for example, the transmission of light along waveguides).

  4. An Introduction to Quantum Theory

    Science.gov (United States)

    Greensite, Jeff

    2017-02-01

    Written in a lucid and engaging style, the author takes readers from an overview of classical mechanics and the historical development of quantum theory through to advanced topics. The mathematical aspects of quantum theory necessary for a firm grasp of the subject are developed in the early chapters, but an effort is made to motivate that formalism on physical grounds. Including animated figures and their respective Mathematica® codes, this book provides a complete and comprehensive text for students in physics, maths, chemistry and engineering needing an accessible introduction to quantum mechanics. Supplementary Mathematica codes available within Book Information

  5. Dragonfly Mercury Project—A citizen science driven approach to linking surface-water chemistry and landscape characteristics to biosentinels on a national scale

    Science.gov (United States)

    Eagles-Smith, Collin A.; Nelson, Sarah J.; Willacker,, James J.; Flanagan Pritz, Colleen M.; Krabbenhoft, David P.

    2016-02-29

    Mercury is a globally distributed pollutant that threatens human and ecosystem health. Even protected areas, such as national parks, are subjected to mercury contamination because it is delivered through atmospheric deposition, often after long-range transport. In aquatic ecosystems, certain environmental conditions can promote microbial processes that convert inorganic mercury to an organic form (methylmercury). Methylmercury biomagnifies through food webs and is a potent neurotoxicant and endocrine disruptor. The U.S. Geological Survey (USGS), the University of Maine, and the National Park Service (NPS) Air Resources Division are working in partnership at more than 50 national parks across the United States, and with citizen scientists as key participants in data collection, to develop dragonfly nymphs as biosentinels for mercury in aquatic food webs. To validate the use of these biosentinels, and gain a better understanding of the connection between biotic and abiotic pools of mercury, this project also includes collection of landscape data and surface-water chemistry including mercury, methylmercury, pH, sulfate, and dissolved organic carbon and sediment mercury concentration. Because of the wide geographic scope of the research, the project also provides a nationwide “snapshot” of mercury in primarily undeveloped watersheds.

  6. Nonlinear Dynamics In Quantum Physics -- Quantum Chaos and Quantum Instantons

    OpenAIRE

    Kröger, H.

    2003-01-01

    We discuss the recently proposed quantum action - its interpretation, its motivation, its mathematical properties and its use in physics: quantum mechanical tunneling, quantum instantons and quantum chaos.

  7. Fundamentals of quantum mechanics

    CERN Document Server

    House, J E

    2017-01-01

    Fundamentals of Quantum Mechanics, Third Edition is a clear and detailed introduction to quantum mechanics and its applications in chemistry and physics. All required math is clearly explained, including intermediate steps in derivations, and concise review of the math is included in the text at appropriate points. Most of the elementary quantum mechanical models-including particles in boxes, rigid rotor, harmonic oscillator, barrier penetration, hydrogen atom-are clearly and completely presented. Applications of these models to selected “real world” topics are also included. This new edition includes many new topics such as band theory and heat capacity of solids, spectroscopy of molecules and complexes (including applications to ligand field theory), and small molecules of astrophysical interest.

  8. Modern Quantum Technologies of Information Security

    OpenAIRE

    Korchenko, Oleksandr; Vasiliu, Yevhen; Gnatyuk, Sergiy

    2010-01-01

    In this paper, the systematisation and classification of modern quantum technologies of information security against cyber-terrorist attack are carried out. The characteristic of the basic directions of quantum cryptography from the viewpoint of the quantum technologies used is given. A qualitative analysis of the advantages and disadvantages of concrete quantum protocols is made. The current status of the problem of practical quantum cryptography use in telecommunication networks is consider...

  9. Physico-chemistry characteristics of compost from urban solid wastes in Valencia (Spain); Caracteristicas fisico-quimicas de los composts de residuos solidos urbanos de la Comunidad Valenciana

    Energy Technology Data Exchange (ETDEWEB)

    Albiach, M. R.; Canet, R.; Pomares, F.; Tarazona, F.; Chaves, C.; Ferrer, E.

    2004-07-01

    For nearly twenty years samples of MSW compost produced in the Valencia region. have been analysed in our laboratories. Their main characteristics are summarised and discussed in this article, which reveals their compliance with current regulations, but also the problems which may arise if stricter requirements are eventually applied by the European Commission. (Author)

  10. Radiation chemistry and bioradical chemistry

    International Nuclear Information System (INIS)

    Ferradini, C.

    1991-01-01

    Oxygen metabolism results, at the cellular level, in the formation of superoxyde radical O 2 - · and probably also of hydroxyl radical OH·. Other radical species can be produced from exogenous or endogenous molecules and nearly all of them have the possibility to react with oxygen giving peroxyradicals. Some of these transients play a role in various biological processes such as phagocytosis, inflammation or ischemy although the mechanisms invoked are poorly understood. Radiation chemistry is an invaluable tool for obtaining a quantitative view of these mechanisms. A description is given of this interaction [fr

  11. Fundamentals of nuclear chemistry

    International Nuclear Information System (INIS)

    Majer, K.

    1982-01-01

    The textbook is a Czech-to-German translation of the second revised edition and covers the subject under the headings: general nuclear chemistry, methods of nuclear chemistry, preparative nuclear chemistry, analytical nuclear chemistry, and applied chemistry. The book is especially directed to students

  12. Material chemistry and process

    International Nuclear Information System (INIS)

    1999-11-01

    The contents of this book are purpose of investigation, system of investigation, summary of investigation characteristic of this investigation, way to read the result table on prediction of investigation, object of investigation, important research and investigation fields, period of realizable prediction, cause of the obstacle for realization, propel way for studying and development, means of policy, comparison identical and similar task with the last time, illustration of future world in 2025 the result of investigation on material and the result of investigation on chemistry and process.

  13. Analytical Chemistry Division's sample transaction system

    International Nuclear Information System (INIS)

    Stanton, J.S.; Tilson, P.A.

    1980-10-01

    The Analytical Chemistry Division uses the DECsystem-10 computer for a wide range of tasks: sample management, timekeeping, quality assurance, and data calculation. This document describes the features and operating characteristics of many of the computer programs used by the Division. The descriptions are divided into chapters which cover all of the information about one aspect of the Analytical Chemistry Division's computer processing

  14. Cyclodextrin chemistry

    International Nuclear Information System (INIS)

    Khan, M.Z.; Chuaqui, C.A.

    1990-05-01

    The chemistry of cyclodextrins was studied. This study included synthesising some cyclodextrin derivatives, preparing selected inclusion complexes with cyclodextrin and investigating the effects of gamma irradiation on cyclodextrins and certain linear oligosaccharides. This report presents a brief review of the structure and properties of cyclodextrins, the synthesis of cyclodextrin derivatives, their complexation and applications. This is followed by a description of the synthesis of some cyclodextrin derivatives and the preparation of inclusion complexes of cyclodextrin with some organic compounds. Finally, the effects of gamma irradiation on cyclodextrins, some of their derivatives and certain structurally related carbohydrates are discussed. The gamma irradiation studies were carried out for two reasons: to study the effects of gamma irradiation on cyclodextrins and their derivatives; and to investigate selectivity during the gamma irradiation of cyclodextrin derivatives

  15. Astronomical chemistry.

    Science.gov (United States)

    Klemperer, William

    2011-01-01

    The discovery of polar polyatomic molecules in higher-density regions of the interstellar medium by means of their rotational emission detected by radioastronomy has changed our conception of the universe from essentially atomic to highly molecular. We discuss models for molecule formation, emphasizing the general lack of thermodynamic equilibrium. Detailed chemical kinetics is needed to understand molecule formation as well as destruction. Ion molecule reactions appear to be an important class for the generally low temperatures of the interstellar medium. The need for the intrinsically high-quality factor of rotational transitions to definitively pin down molecular emitters has been well established by radioastronomy. The observation of abundant molecular ions both positive and, as recently observed, negative provides benchmarks for chemical kinetic schemes. Of considerable importance in guiding our understanding of astronomical chemistry is the fact that the larger molecules (with more than five atoms) are all organic.

  16. Reburning chemistry

    International Nuclear Information System (INIS)

    Kilpin, P.; Hupa, M.; Glarborg, P.

    1992-01-01

    No reduction chemistry in natural gas (methane) reburning was studied using detailed kinetic modeling. A reaction set including 225 reversible elementary gas-phase reactions and 48 chemical species was applied to an ideal plug flow reactor, and the most important reactions leading to NO reduction were identified and quantified for a number of conditions relevant for natural gas reburning. In addition, the influence of different process parameters on the NO reduction was investigated in the reburn zone and burn-out zone, respectively. Further, comparison of the calculations to available laboratory-scale data on reburning is made. In this paper, the impact of various fluid dynamic, mixing, and chemical effects---not accounted for in the calculations---on the NO reduction and the optimum reburning conditions predicted is discussed

  17. Quantum mechanics

    International Nuclear Information System (INIS)

    Anon.

    1990-01-01

    The book is on quantum mechanics. The emphasis is on the basic concepts and the methodology. The chapters include: Breakdown of classical concepts; Quantum mechanical concepts; Basic postulates of quantum mechanics; solution of problems in quantum mechanics; Simple harmonic oscillator; and Angular Momentum

  18. Quantum matter

    International Nuclear Information System (INIS)

    Buechler, Hans Peter; Calcarco, Tommaso; Dressel, Martin

    2008-01-01

    The following topics are dealt with: Artificial atoms and molecules, tailored from solids, fractional flux quanta, molecular magnets, controlled interaction in quantum gases, the theory of quantum correlations in mott matter, cold gases, and mesoscopic systems, Bose-Einstein condensates on the chip, on the route to the quantum computer, a quantum computer in diamond. (HSI)

  19. Quantum fluctuations

    International Nuclear Information System (INIS)

    Reynaud, S.; Giacobino, S.; Zinn-Justin, J.

    1997-01-01

    This course is dedicated to present in a pedagogical manner the recent developments in peculiar fields concerned by quantum fluctuations: quantum noise in optics, light propagation through dielectric media, sub-Poissonian light generated by lasers and masers, quantum non-demolition measurements, quantum electrodynamics applied to cavities and electrical circuits involving superconducting tunnel junctions. (A.C.)

  20. Concepts of quantum optics

    CERN Document Server

    Knight, P L

    1983-01-01

    Concepts of Quantum Optics is a coherent and sequential coverage of some real insight into quantum physics. This book is divided into six chapters, and begins with an overview of the principles and concepts of radiation and quanta, with an emphasis on the significance of the Maxwell's electromagnetic theory of light. The next chapter describes first the properties of the radiation field in a bounded cavity, showing how each cavity field mode has the characteristics of a simple harmonic oscillator and how each can be quantized using known results for the quantum harmonic oscillator. This chapte

  1. Plasma chemistry and organic synthesis

    Science.gov (United States)

    Tezuka, M.

    1980-01-01

    The characteristic features of chemical reactions using low temperature plasmas are described and differentiated from those seen in other reaction systems. A number of examples of applications of plasma chemistry to synthetic reactions are mentioned. The production of amino acids by discharge reactions in hydrocarbon-ammonia-water systems is discussed, and its implications for the origins of life are mentioned.

  2. Quantum radar

    CERN Document Server

    Lanzagorta, Marco

    2011-01-01

    This book offers a concise review of quantum radar theory. Our approach is pedagogical, making emphasis on the physics behind the operation of a hypothetical quantum radar. We concentrate our discussion on the two major models proposed to date: interferometric quantum radar and quantum illumination. In addition, this book offers some new results, including an analytical study of quantum interferometry in the X-band radar region with a variety of atmospheric conditions, a derivation of a quantum radar equation, and a discussion of quantum radar jamming.This book assumes the reader is familiar w

  3. The quantum Levy walk

    International Nuclear Information System (INIS)

    Caceres, Manuel O; Nizama, Marco

    2010-01-01

    We introduce the quantum Levy walk to study transport and decoherence in a quantum random model. We have derived from second-order perturbation theory the quantum master equation for a Levy-like particle that moves along a lattice through scale-free hopping while interacting with a thermal bath of oscillators. The general evolution of the quantum Levy particle has been solved for different preparations of the system. We examine the evolution of the quantum purity, the localized correlation and the probability to be in a lattice site, all of them leading to important conclusions concerning quantum irreversibility and decoherence features. We prove that the quantum thermal mean-square displacement is finite under a constraint that is different when compared to the classical Weierstrass random walk. We prove that when the mean-square displacement is infinite the density of state has a complex null-set inside the Brillouin zone. We show the existence of a critical behavior in the continuous eigenenergy which is related to its non-differentiability and self-affine characteristics. In general, our approach allows us to study analytically quantum fluctuations and decoherence in a long-range hopping model.

  4. Chemical characteristics of size-resolved atmospheric aerosols in Iasi, north-eastern Romania: nitrogen-containing inorganic compounds control aerosol chemistry in the area

    Science.gov (United States)

    Giorgiana Galon-Negru, Alina; Iulian Olariu, Romeo; Arsene, Cecilia

    2018-04-01

    This study assesses the effects of particle size and season on the content of the major inorganic and organic aerosol ionic components in the Iasi urban area, north-eastern Romania. Continuous measurements were carried out over 2016 using a cascade Dekati low-pressure impactor (DLPI) performing aerosol size classification in 13 specific fractions over the 0.0276-9.94 µm size range. Fine-particulate Cl-, NO3-, NH4+, and K+ exhibited clear minima during the warm season and clear maxima over the cold season, mainly due to trends in emission sources, changes in the mixing layer depth and specific meteorological conditions. Fine-particulate SO42- did not show much variation with respect to seasons. Particulate NH4+ and NO3- ions were identified as critical parameters controlling aerosol chemistry in the area, and their measured concentrations in fine-mode (PM2.5) aerosols were found to be in reasonable good agreement with modelled values for winter but not for summer. The likely reason is that NH4NO3 aerosols are lost due to volatility over the warm season. We found that NH4+ in PM2.5 is primarily associated with SO42- and NO3- but not with Cl-. Actually, indirect ISORROPIA-II estimations showed that the atmosphere in the Iasi area might be ammonia rich during both the cold and warm seasons, enabling enough NH3 to be present to neutralize H2SO4, HNO3, and HCl acidic components and to generate fine-particulate ammonium salts, in the form of (NH4)2SO4, NH4NO3, and NH4Cl. ISORROPIA-II runs allowed us to estimate that over the warm season ˜ 35 % of the total analysed samples had very strongly acidic pH (0-3), a fraction that rose to ˜ 43 % over the cold season. Moreover, while in the cold season the acidity is mainly accounted for by inorganic acids, in the warm ones there is an important contribution by other compounds, possibly organic. Indeed, changes in aerosol acidity would most likely impact the gas-particle partitioning of semi-volatile organic acids. Overall, we

  5. Why Teach Environmental Chemistry?

    Science.gov (United States)

    Gardner, Marjorie H.

    1974-01-01

    Discusses the importance of teaching environmental chemistry in secondary school science classes, and outlines five examples of environmental chemistry problems that focus on major concepts of chemistry and have critical implications for human survival and well-being. (JR)

  6. Quantum information

    International Nuclear Information System (INIS)

    Kilin, Sergei Ya

    1999-01-01

    A new research direction known as quantum information is a multidisciplinary subject which involves quantum mechanics, optics, information theory, programming, discrete mathematics, laser physics and spectroscopy, and depends heavily on contributions from such areas as quantum computing, quantum teleportation and quantum cryptography, decoherence studies, and single-molecule and impurity spectroscopy. Some new results achieved in this rapidly growing field are discussed. (reviews of topical problems)

  7. Quantum information

    Energy Technology Data Exchange (ETDEWEB)

    Kilin, Sergei Ya [B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk (Belarus)

    1999-05-31

    A new research direction known as quantum information is a multidisciplinary subject which involves quantum mechanics, optics, information theory, programming, discrete mathematics, laser physics and spectroscopy, and depends heavily on contributions from such areas as quantum computing, quantum teleportation and quantum cryptography, decoherence studies, and single-molecule and impurity spectroscopy. Some new results achieved in this rapidly growing field are discussed. (reviews of topical problems)

  8. Quantum ontologies

    International Nuclear Information System (INIS)

    Stapp, H.P.

    1988-12-01

    Quantum ontologies are conceptions of the constitution of the universe that are compatible with quantum theory. The ontological orientation is contrasted to the pragmatic orientation of science, and reasons are given for considering quantum ontologies both within science, and in broader contexts. The principal quantum ontologies are described and evaluated. Invited paper at conference: Bell's Theorem, Quantum Theory, and Conceptions of the Universe, George Mason University, October 20-21, 1988. 16 refs

  9. Environmental chemistry. Seventh edition

    Energy Technology Data Exchange (ETDEWEB)

    Manahan, S.E. [Univ. of Missouri, Columbia, MO (United States)

    1999-11-01

    This book presents a basic understanding of environmental chemistry and its applications. In addition to providing updated materials in this field, the book emphasizes the major concepts essential to the practice of environmental chemistry. Topics of discussion include the following: toxicological chemistry; toxicological chemistry of chemical substances; chemical analysis of water and wastewater; chemical analysis of wastes and solids; air and gas analysis; chemical analysis of biological materials and xenobiotics; fundamentals of chemistry; and fundamentals of organic chemistry.

  10. USSR Report Chemistry

    National Research Council Canada - National Science Library

    1986-01-01

    Contents: Adsorption, Chemistry,Alkaloids, Analytical Chemistry, Catalysis,Chemical Industry,,Coal Gasification, Combustion, Electrochemistry,Explosives and Explosions, Fertilizers, Free Radicals, Inorganic...

  11. A multiscale quantum mechanics/electromagnetics method for device simulations.

    Science.gov (United States)

    Yam, ChiYung; Meng, Lingyi; Zhang, Yu; Chen, GuanHua

    2015-04-07

    Multiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method.

  12. Scalable Quantum Simulation of Molecular Energies

    Directory of Open Access Journals (Sweden)

    P. J. J. O’Malley

    2016-07-01

    Full Text Available We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen using two distinct quantum algorithms. First, we experimentally execute the unitary coupled cluster method using the variational quantum eigensolver. Our efficient implementation predicts the correct dissociation energy to within chemical accuracy of the numerically exact result. Second, we experimentally demonstrate the canonical quantum algorithm for chemistry, which consists of Trotterization and quantum phase estimation. We compare the experimental performance of these approaches to show clear evidence that the variational quantum eigensolver is robust to certain errors. This error tolerance inspires hope that variational quantum simulations of classically intractable molecules may be viable in the near future.

  13. Elucidating reaction mechanisms on quantum computers

    Science.gov (United States)

    Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

    2017-07-01

    With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

  14. Elucidating reaction mechanisms on quantum computers

    Science.gov (United States)

    Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

    2017-01-01

    With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources. PMID:28674011

  15. Elucidating reaction mechanisms on quantum computers.

    Science.gov (United States)

    Reiher, Markus; Wiebe, Nathan; Svore, Krysta M; Wecker, Dave; Troyer, Matthias

    2017-07-18

    With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

  16. Shrinked systems. Quantum physics on new paths

    International Nuclear Information System (INIS)

    Audretsch, J.

    2005-01-01

    This introducing textbook for students of higher semesters of physics, chemistry, and informatics treats a in latest time dynamically expanding field of physics. This book deals among others with the themes quantum information theory, quantum communications, quantum computing, teleportation, hidden parameters, which-way-marking, quantum measuring process, POVM, quantum channels and mediates by this not only a deepened understanding of quantum theory but also basic science, in order to follow the fast development of the field respectively to enter a special field of research. Commented recommendations for further literature as well as exercise problems help the reader to find quickly a founded approach to the theoretical foundations of future key technologies. The book can be made to a base of courses and seminars. Because the required basic knowledge in mathematics and quantum theory is presented in introductory chapters, the book is also suited for the self-study

  17. Quantum simulations with photons and polaritons merging quantum optics with condensed matter physics

    CERN Document Server

    2017-01-01

    This book reviews progress towards quantum simulators based on photonic and hybrid light-matter systems, covering theoretical proposals and recent experimental work. Quantum simulators are specially designed quantum computers. Their main aim is to simulate and understand complex and inaccessible quantum many-body phenomena found or predicted in condensed matter physics, materials science and exotic quantum field theories. Applications will include the engineering of smart materials, robust optical or electronic circuits, deciphering quantum chemistry and even the design of drugs. Technological developments in the fields of interfacing light and matter, especially in many-body quantum optics, have motivated recent proposals for quantum simulators based on strongly correlated photons and polaritons generated in hybrid light-matter systems. The latter have complementary strengths to cold atom and ion based simulators and they can probe for example out of equilibrium phenomena in a natural driven-dissipative sett...

  18. Water chemistry

    International Nuclear Information System (INIS)

    Hofstetter, K.J.; Baston, V.F.

    1986-01-01

    Prior to the accident, the coolants in the primary and secondary systems were within normal chemistry specifications for an operating pressurized water reactor with once-through steam generators. During and immediately after the accident, additional boric acid and sodium hydroxide were added to the primary coolant for control of criticality and radioiodine solubility. A primary to secondary leak developed contaminating the water in one steam generator. For about 5 years after the accident, the primary coolant was maintained at 3800 +. 100 ppm boron and 1000 +. 100 ppm sodium concentrations. Dissolved oxygen was maintained 7.5, corrosion caused by increased dissolved oxygen levels (up to 8 ppm) and higher chloride ion content (up to 5 ppm) is minimized. Chemical control of dissolved oxygen was discontinued and the coolant was processed. Prior to removal of the reactor vessel head, the boron concentration in the coolant was increased to ≅ 5000 ppm to support future defueling operations. Decontamination of the accident generated water is described in terms of contaminated water management. In addition, the decontamination and chemical lay-up conditions for the secondary system are presented along with an overview of chemical management at TMI-2

  19. Molten fluoride fuel salt chemistry

    International Nuclear Information System (INIS)

    Toth, L.M.; Del Cul, G.D.; Dai, S.; Metcalf, D.H.

    1995-01-01

    The chemistry of molten fluorides is traced from their development as fuels in the Molten Salt Reactor Experiment with important factors in their selection being discussed. Key chemical characteristics such as solubility, redox behavior, and chemical activity are explained as they relate to the behavior of molten fluoride fuel systems. Development requirements for fitting the current state of the chemistry to modern nuclear fuel system are described. It is concluded that while much is known about molten fluoride behavior which can be used effectively to reduce the amount of development required for future systems, some significant molten salt chemical questions must still be addressed. copyright American Institute of Physics 1995

  20. Gallium and copper radiopharmaceutical chemistry

    International Nuclear Information System (INIS)

    Green, M.A.

    1991-01-01

    Gallium and copper radionuclides have a long history of use in nuclear medicine. Table 1 presents the nuclear properties of several gallium and copper isotopes that either are used in the routine practice of clinical nuclear medicine or exhibit particular characteristics that might make them useful in diagnostic or therapeutic medicine. This paper will provide some historic perspective along with an overview of some current research directions in gallium and copper radiopharmaceutical chemistry. A more extensive review of gallium radiopharmaceutical chemistry has recently appeared and can be consulted for a more in-depth treatment of this topic

  1. Investigation of the optical characteristics of a combination of InP/ZnS-quantum dots with MWCNTs in a PMMA matrix

    Science.gov (United States)

    Landi, G.; Henninger, M.; De Girolamo del Mauro, A.; Borriello, C.; Di Luccio, T.; Neitzert, H. C.

    2013-10-01

    In the present study we investigated a combination of quantum dots with multi-walled carbon nanotubes as a possible future additive to the active layer of polymer solar cells. In this case the quantum dots should serve to enhance the long wavelength response of the solar cell, while the nanotubes enhance the charge carrier collection efficiency by favoring charge carrier separation and enhancement of the lateral conduction of the films. In order to clarify the interplay of the nanoparticles only, we deposited them into a non-conducting and transparent polymethyl-methalacrylate (PMMA) matrix. InP/ZnS quantum dots with an emission peak wavelength of 660 nm have been chosen in this study, because their addition can enhance the long wavelength response of conventional poly(3-hexylthiophene) (P3HT): phenyl-C61-butyric acid methyl ester (PCBM) bulk heterostructure polymer solar cells. In our study we kept the quantum dot concentration constant and varied the concentration of the carbon nanotubes (CNTs) in the deposited films. The characterization of the film morphology by scanning electron microscopy (SEM) imaging and of the optical properties by photoluminescence and transmittance revealed a rather complex interplay between nanotubes and quantum dots. In particular we found a strong quenching of the photoluminescence and an inhomogeneous CNT distribution for carbon nanotube concentrations exceeding 1%. The decrease in optical transmittance of the films with increasing CNT concentration is less pronounced, when quantum dots (QDs) are added. The optical transmittance in a wavelength range between 380 nm and 800 nm of the composites could be expressed empirically as a simple second order polynomial function.

  2. Quantum optics

    Energy Technology Data Exchange (ETDEWEB)

    Drummond, P D [University of Queensland, St. Lucia, QLD (Australia).Physics Department

    1999-07-01

    Full text: Quantum optics in Australia has been an active research field for some years. I shall focus on recent developments in quantum and atom optics. Generally, the field as a whole is becoming more and more diverse, as technological developments drive experiments into new areas, and theorists either attempt to explain the new features, or else develop models for even more exotic ideas. The recent developments include quantum solitons, quantum computing, Bose-Einstein condensation, atom lasers, quantum cryptography, and novel tests of quantum mechanics. The talk will briefly cover current progress and outstanding problems in each of these areas. Copyright (1999) Australian Optical Society.

  3. Effects of clam size, food type, sediment characteristic, and seawater carbonate chemistry on grazing capacity of Venus clam Cyclina sinensis (Gmelin, 1791)

    Science.gov (United States)

    Lin, Tingting; Zhou, Kai; Liu, Xin; Lai, Qifang; Zhang, Dong; Shi, Liyan

    2017-09-01

    Aquaculture in saline-alkaline water has a major problem: microalgal blooming causes the pH of water to increase dramatically, thereby causing damage to the reared organisms. To solve this problem, we set out to find a candidate filter-feeding bivalve species suitable for saline-alkaline water to graze on microalgae and to control the pH. In the current study, we investigated the effect of carbonate alkalinity (CA, 2.5, 10.0, and 20.0 meq/L) and pH (8.0, 8.5, and 9.0) on the grazing capacity (GC) of the clam Cyclina sinensis. Additionally, the effect of clam size (small, medium, and large) and microalgae species ( Nannochloropsis oculata, Chaetoceros müelleri, and Isochrysis galbana), and the effect of bottom sediment characteristic (mud, sandy mud, and muddy sand) and thickness (3 and 6 cm) were analyzed as well. The results show that the GC on I. galbana was the highest and small size had the maximum GC/ W ( W: wet weight including body and shells). No significant differences were observed between sediment type and thickness. Regarding CA and pH, a significant decrease in GC by the pH or by their interaction was found. The GC of C. sinensis was not greatly reduced in the treatments of pH≤8.5 and CA≤20.0, and also not affected by bottom sediment type, indicating that this clam is capable to manage microalgal concentrations and might be a candidate species for pH reduction in saline-alkaline water ponds.

  4. Entangled states in quantum mechanics

    Science.gov (United States)

    Ruža, Jānis

    2010-01-01

    In some circles of quantum physicists, a view is maintained that the nonseparability of quantum systems-i.e., the entanglement-is a characteristic feature of quantum mechanics. According to this view, the entanglement plays a crucial role in the solution of quantum measurement problem, the origin of the “classicality” from the quantum physics, the explanation of the EPR paradox by a nonlocal character of the quantum world. Besides, the entanglement is regarded as a cornerstone of such modern disciplines as quantum computation, quantum cryptography, quantum information, etc. At the same time, entangled states are well known and widely used in various physics areas. In particular, this notion is widely used in nuclear, atomic, molecular, solid state physics, in scattering and decay theories as well as in other disciplines, where one has to deal with many-body quantum systems. One of the methods, how to construct the basis states of a composite many-body quantum system, is the so-called genealogical decomposition method. Genealogical decomposition allows one to construct recurrently by particle number the basis states of a composite quantum system from the basis states of its forming subsystems. These coupled states have a structure typical for entangled states. If a composite system is stable, the internal structure of its forming basis states does not manifest itself in measurements. However, if a composite system is unstable and decays onto its forming subsystems, then the measurables are the quantum numbers, associated with these subsystems. In such a case, the entangled state has a dynamical origin, determined by the Hamiltonian of the corresponding decay process. Possible correlations between the quantum numbers of resulting subsystems are determined by the symmetries-conservation laws of corresponding dynamical variables, and not by the quantum entanglement feature.

  5. Quantum entanglement and quantum teleportation

    International Nuclear Information System (INIS)

    Shih, Y.H.

    2001-01-01

    One of the most surprising consequences of quantum mechanics is the entanglement of two or more distance particles. The ''ghost'' interference and the ''ghost'' image experiments demonstrated the astonishing nonlocal behavior of an entangled photon pair. Even though we still have questions in regard to fundamental issues of the entangled quantum systems, quantum entanglement has started to play important roles in quantum information and quantum computation. Quantum teleportation is one of the hot topics. We have demonstrated a quantum teleportation experiment recently. The experimental results proved the working principle of irreversibly teleporting an unknown arbitrary quantum state from one system to another distant system by disassembling into and then later reconstructing from purely classical information and nonclassical EPR correlations. The distinct feature of this experiment is that the complete set of Bell states can be distinguished in the Bell state measurement. Teleportation of a quantum state can thus occur with certainty in principle. (orig.)

  6. Supramolecular chemistry of adamantyldiazirines

    International Nuclear Information System (INIS)

    Bobek, M.M.

    2000-10-01

    This work combines several aspects of organic chemistry and comprises synthetic, spectroscopic and theoretical considerations. An improvement in the synthesis of adamantane-2,4-dione is reported. Several adamantyldiazirines and their inclusion complexes with α- and β-cyclodextrin were prepared and thoroughly studied. The first single crystal X-ray structures of dialkyldiazirines could be obtained together with the first single crystal X-ray structure analysis of an encapsulated carbene precursor. Also the first single crystal X-ray structure of a bisdiazirine is reported. The complexes were analyzed in solution by 2D NMR spectroscopy and chiroptical techniques. The correlation of two different spectroscopic methods allowed to check the validity of rules established for the prediction of the conformation of cyclodextrin complexes. It could be shown, that these rules must not be applied to n-π* transitions of diazirines. The reactions of 5-substituted adamantylidenes were studied in solution and in the gas phase. Together with quantum mechanical calculations, the origin of the diastereoselectivity of allegedly sterically unbiased carbenes was elucidated. The scope and limitations of the photochemistry of the substituted diazirines in the confined space of cyclodextrin complexes is discussed. It could be shown, that the selectivity of the reactive intermediates is largely controlled by packing motives of the complex. The photochemical reaction of 2,6-diaziadamantane yielded an oligoazine-pseudopolyrotaxane. To the author's knowledge this is the first example of a photo polymerization involving carbenes in a constrained system. (author)

  7. Atmospheric and aerosol chemistry

    Energy Technology Data Exchange (ETDEWEB)

    McNeill, V. Faye [Columbia Univ., New York, NY (United States). Dept. of Chemical Engineering; Ariya, Parisa A. (ed.) [McGill Univ. Montreal, QC (Canada). Dept. of Chemistry; McGill Univ. Montreal, QC (Canada). Dept. of Atmospheric and Oceanic Sciences

    2014-09-01

    This series presents critical reviews of the present position and future trends in modern chemical research. Short and concise reports on chemistry, each written by the world renowned experts. Still valid and useful after 5 or 10 years. More information as well as the electronic version of the whole content available at: springerlink.com. Christian George, Barbara D'Anna, Hartmut Herrmann, Christian Weller, Veronica Vaida, D. J. Donaldson, Thorsten Bartels-Rausch, Markus Ammann Emerging Areas in Atmospheric Photochemistry. Lisa Whalley, Daniel Stone, Dwayne Heard New Insights into the Tropospheric Oxidation of Isoprene: Combining Field Measurements, Laboratory Studies, Chemical Modelling and Quantum Theory. Neil M. Donahue, Allen L. Robinson, Erica R. Trump, Ilona Riipinen, Jesse H. Kroll Volatility and Aging of Atmospheric Organic Aerosol. P. A. Ariya, G. Kos, R. Mortazavi, E. D. Hudson, V. Kanthasamy, N. Eltouny, J. Sun, C. Wilde Bio-Organic Materials in the Atmosphere and Snow: Measurement and Characterization V. Faye McNeill, Neha Sareen, Allison N. Schwier Surface-Active Organics in Atmospheric Aerosols.

  8. Atmospheric and aerosol chemistry

    International Nuclear Information System (INIS)

    McNeill, V. Faye; Ariya, Parisa A.; McGill Univ. Montreal, QC

    2014-01-01

    This series presents critical reviews of the present position and future trends in modern chemical research. Short and concise reports on chemistry, each written by the world renowned experts. Still valid and useful after 5 or 10 years. More information as well as the electronic version of the whole content available at: springerlink.com. Christian George, Barbara D'Anna, Hartmut Herrmann, Christian Weller, Veronica Vaida, D. J. Donaldson, Thorsten Bartels-Rausch, Markus Ammann Emerging Areas in Atmospheric Photochemistry. Lisa Whalley, Daniel Stone, Dwayne Heard New Insights into the Tropospheric Oxidation of Isoprene: Combining Field Measurements, Laboratory Studies, Chemical Modelling and Quantum Theory. Neil M. Donahue, Allen L. Robinson, Erica R. Trump, Ilona Riipinen, Jesse H. Kroll Volatility and Aging of Atmospheric Organic Aerosol. P. A. Ariya, G. Kos, R. Mortazavi, E. D. Hudson, V. Kanthasamy, N. Eltouny, J. Sun, C. Wilde Bio-Organic Materials in the Atmosphere and Snow: Measurement and Characterization V. Faye McNeill, Neha Sareen, Allison N. Schwier Surface-Active Organics in Atmospheric Aerosols.

  9. Quantum robots and quantum computers

    Energy Technology Data Exchange (ETDEWEB)

    Benioff, P.

    1998-07-01

    Validation of a presumably universal theory, such as quantum mechanics, requires a quantum mechanical description of systems that carry out theoretical calculations and systems that carry out experiments. The description of quantum computers is under active development. No description of systems to carry out experiments has been given. A small step in this direction is taken here by giving a description of quantum robots as mobile systems with on board quantum computers that interact with different environments. Some properties of these systems are discussed. A specific model based on the literature descriptions of quantum Turing machines is presented.

  10. Quantum computers and quantum computations

    International Nuclear Information System (INIS)

    Valiev, Kamil' A

    2005-01-01

    This review outlines the principles of operation of quantum computers and their elements. The theory of ideal computers that do not interact with the environment and are immune to quantum decohering processes is presented. Decohering processes in quantum computers are investigated. The review considers methods for correcting quantum computing errors arising from the decoherence of the state of the quantum computer, as well as possible methods for the suppression of the decohering processes. A brief enumeration of proposed quantum computer realizations concludes the review. (reviews of topical problems)

  11. Quantum dots as chemiluminescence enhancers tested by sequential injection technique: Comparison of flow and flow-batch conditions

    Czech Academy of Sciences Publication Activity Database

    Sklenářová, H.; Voráčová, Ivona; Chocholouš, P.; Polášek, M.

    2017-01-01

    Roč. 184, APR (2017), s. 235-241 ISSN 0022-2313 Institutional support: RVO:68081715 Keywords : quantum dots * chemiluminescence * sequentialinjectionanalysis Subject RIV: CB - Analytical Chemistry, Separation OBOR OECD: Analytical chemistry Impact factor: 2.686, year: 2016

  12. General chemistry

    International Nuclear Information System (INIS)

    2009-01-01

    This book explains chemical equilibrium with nature and characteristic of chemical equilibrium, law of mass action and direction of chemical equilibrium, acid-base equilibrium with principle of acid and base and amino acid, solubility and precipitation equilibrium with equilibrium of solubility, complex ion and solubility, electrochemistry on oxidation-reduction reaction, battery and fuel cell, decay and electrolysis, chemical reaction speed and nuclear reaction with Michaelis-Menten mechanism safety of nuclear, transition elements and coordination compound with introduction, name, structure and ligand EDTA and solid structure with categorization of solid and unit cell.

  13. Quantum mystery

    CERN Document Server

    Chanda, Rajat

    1997-01-01

    The book discusses the laws of quantum mechanics, several amazing quantum phenomena and some recent progress in understanding the connection between the quantum and the classical worlds. We show how paradoxes arise and how to resolve them. The significance of Bell's theorem and the remarkable experimental results on particle correlations are described in some detail. Finally, the current status of our understanding of quantum theory is summerised.

  14. Cyclopentane combustion chemistry. Part I: Mechanism development and computational kinetics

    KAUST Repository

    Rachidi, Mariam El

    2017-06-23

    Cycloalkanes are significant constituents of conventional fossil fuels, in which they are one of the main contributors to soot formation, but also significantly influence the ignition characteristics below ∼900K. This paper discusses the development of a detailed high- and low-temperature oxidation mechanism for cyclopentane, which is an important archetypical cycloalkane. The differences between cyclic and non-cyclic alkane chemistry, and thus the inapplicability of acyclic alkane analogies, required the detailed theoretical investigation of the kinetics of important cyclopentane oxidation reactions as part of the mechanism development. The cyclopentyl+O reaction was investigated at the UCCSD(T)-F12a/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory in a time-dependent master equation framework. Comparisons with analogous cyclohexane or non-cyclic alkane reactions are presented. Our study suggests that beyond accurate quantum chemistry the inclusion of pressure dependence and especially that of formally direct kinetics is crucial even at pressures relevant for practical application.

  15. Cyclopentane combustion chemistry. Part I: Mechanism development and computational kinetics

    KAUST Repository

    Rachidi, Mariam El; Mehl, Marco; Pitz, William J.; Mohamed, Samah; Sarathy, Mani

    2017-01-01

    Cycloalkanes are significant constituents of conventional fossil fuels, in which they are one of the main contributors to soot formation, but also significantly influence the ignition characteristics below ∼900K. This paper discusses the development of a detailed high- and low-temperature oxidation mechanism for cyclopentane, which is an important archetypical cycloalkane. The differences between cyclic and non-cyclic alkane chemistry, and thus the inapplicability of acyclic alkane analogies, required the detailed theoretical investigation of the kinetics of important cyclopentane oxidation reactions as part of the mechanism development. The cyclopentyl+O reaction was investigated at the UCCSD(T)-F12a/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory in a time-dependent master equation framework. Comparisons with analogous cyclohexane or non-cyclic alkane reactions are presented. Our study suggests that beyond accurate quantum chemistry the inclusion of pressure dependence and especially that of formally direct kinetics is crucial even at pressures relevant for practical application.

  16. Spectroscopy and Chemistry of Cold Molecules

    Science.gov (United States)

    Momose, Takamasa

    2012-06-01

    Molecules at low temperatures are expected to behave quite differently from those at high temperatures because pronounced quantum effects emerge from thermal averages. Even at 10 K, a significant enhancement of reaction cross section is expected due to tunneling and resonance effects. Chemistry at this temperature is very important in order to understand chemical reactions in interstellar molecular clouds. At temperatures lower than 1 K, collisions and intermolecular interactions become qualitatively different from those at high temperatures because of the large thermal de Broglie wavelength of molecules. Collisions at these temperatures must be treated as the interference of molecular matter waves, but not as hard sphere collisions. A Bose-Einstein condensate is a significant state of matter as a result of coherent matter wave interaction. Especially, dense para-H_2 molecules are predicted to become a condensate even around 1 K. A convenient method to investigate molecules around 1 K is to dope molecules in cold matrices. Among various matrices, quantum hosts such as solid para-H_2 and superfluid He nano-droplets have been proven to be an excellent host for high-resolution spectroscopy. Rovibrational motion of molecules in these quantum hosts is well quantized on account of the weak interactions and the softness of quantum environment. The linewidths of infrared spectra of molecules in the quantum hosts are extremely narrow compared with those in other matrices. The sharp linewidths allow us to resolve fine spectral structures originated in subtle interactions between guest and host molecules. In this talk, I will describe how the splitting and lineshape of high-resolution spectra of molecules in quantum hosts give us new information on the static and dynamical interactions of molecules in quantum medium. The topics include dynamical response of superfluid environment upon rotational excitation, and possible superfluid phase of para-H_2 clusters. I will also

  17. Quantum criticality.

    Science.gov (United States)

    Coleman, Piers; Schofield, Andrew J

    2005-01-20

    As we mark the centenary of Albert Einstein's seminal contribution to both quantum mechanics and special relativity, we approach another anniversary--that of Einstein's foundation of the quantum theory of solids. But 100 years on, the same experimental measurement that puzzled Einstein and his contemporaries is forcing us to question our understanding of how quantum matter transforms at ultra-low temperatures.

  18. Quantum Computing

    Indian Academy of Sciences (India)

    In the first part of this article, we had looked at how quantum physics can be harnessed to make the building blocks of a quantum computer. In this concluding part, we look at algorithms which can exploit the power of this computational device, and some practical difficulties in building such a device. Quantum Algorithms.

  19. I, Quantum Robot: Quantum Mind control on a Quantum Computer

    OpenAIRE

    Zizzi, Paola

    2008-01-01

    The logic which describes quantum robots is not orthodox quantum logic, but a deductive calculus which reproduces the quantum tasks (computational processes, and actions) taking into account quantum superposition and quantum entanglement. A way toward the realization of intelligent quantum robots is to adopt a quantum metalanguage to control quantum robots. A physical implementation of a quantum metalanguage might be the use of coherent states in brain signals.

  20. Digital Quantum Simulation of Spin Models with Circuit Quantum Electrodynamics

    Directory of Open Access Journals (Sweden)

    Y. Salathé

    2015-06-01

    Full Text Available Systems of interacting quantum spins show a rich spectrum of quantum phases and display interesting many-body dynamics. Computing characteristics of even small systems on conventional computers poses significant challenges. A quantum simulator has the potential to outperform standard computers in calculating the evolution of complex quantum systems. Here, we perform a digital quantum simulation of the paradigmatic Heisenberg and Ising interacting spin models using a two transmon-qubit circuit quantum electrodynamics setup. We make use of the exchange interaction naturally present in the simulator to construct a digital decomposition of the model-specific evolution and extract its full dynamics. This approach is universal and efficient, employing only resources that are polynomial in the number of spins, and indicates a path towards the controlled simulation of general spin dynamics in superconducting qubit platforms.

  1. Green chemistry: A tool in Pharmaceutical Chemistry

    OpenAIRE

    Smita Talaviya; Falguni Majumdar

    2012-01-01

    Green chemistry expresses an area of research developing from scientific discoveries about pollution awareness and it utilizes a set of principles that reduces or eliminates the use or generation of hazardous substances in all steps of particular synthesis or process. Chemists and medicinal scientists can greatly reduce the risk to human health and the environment by following all the valuable principles of green chemistry. The most simple and direct way to apply green chemistry in pharmaceut...

  2. Quantum Logic and Quantum Reconstruction

    OpenAIRE

    Stairs, Allen

    2015-01-01

    Quantum logic understood as a reconstruction program had real successes and genuine limitations. This paper offers a synopsis of both and suggests a way of seeing quantum logic in a larger, still thriving context.

  3. Quantum dynamics of quantum bits

    International Nuclear Information System (INIS)

    Nguyen, Bich Ha

    2011-01-01

    The theory of coherent oscillations of the matrix elements of the density matrix of the two-state system as a quantum bit is presented. Different calculation methods are elaborated in the case of a free quantum bit. Then the most appropriate methods are applied to the study of the density matrices of the quantum bits interacting with a classical pumping radiation field as well as with the quantum electromagnetic field in a single-mode microcavity. The theory of decoherence of a quantum bit in Markovian approximation is presented. The decoherence of a quantum bit interacting with monoenergetic photons in a microcavity is also discussed. The content of the present work can be considered as an introduction to the study of the quantum dynamics of quantum bits. (review)

  4. Application of fermionic marginal constraints to hybrid quantum algorithms

    Science.gov (United States)

    Rubin, Nicholas C.; Babbush, Ryan; McClean, Jarrod

    2018-05-01

    Many quantum algorithms, including recently proposed hybrid classical/quantum algorithms, make use of restricted tomography of the quantum state that measures the reduced density matrices, or marginals, of the full state. The most straightforward approach to this algorithmic step estimates each component of the marginal independently without making use of the algebraic and geometric structure of the marginals. Within the field of quantum chemistry, this structure is termed the fermionic n-representability conditions, and is supported by a vast amount of literature on both theoretical and practical results related to their approximations. In this work, we introduce these conditions in the language of quantum computation, and utilize them to develop several techniques to accelerate and improve practical applications for quantum chemistry on quantum computers. As a general result, we demonstrate how these marginals concentrate to diagonal quantities when measured on random quantum states. We also show that one can use fermionic n-representability conditions to reduce the total number of measurements required by more than an order of magnitude for medium sized systems in chemistry. As a practical demonstration, we simulate an efficient restoration of the physicality of energy curves for the dilation of a four qubit diatomic hydrogen system in the presence of three distinct one qubit error channels, providing evidence these techniques are useful for pre-fault tolerant quantum chemistry experiments.

  5. Quantum theory of scattering

    CERN Document Server

    Wu Ta You

    1962-01-01

    This volume addresses the broad formal aspects and applications of the quantum theory of scattering in atomic and nuclear collisions. An encyclopedic source of pioneering work, it serves as a text for students and a reference for professionals in the fields of chemistry, physics, and astrophysics. The self-contained treatment begins with the general theory of scattering of a particle by a central field. Subsequent chapters explore particle scattering by a non-central field, collisions between composite particles, the time-dependent theory of scattering, and nuclear reactions. An examinati

  6. From hot atom chemistry to epithermal chemistry

    International Nuclear Information System (INIS)

    Roessler, K.

    2004-01-01

    The rise and fall of hot atom chemistry (HAC) over the years from 1934 to 2004 is reviewed. Several applications are discussed, in particular to astrophysics and the interaction of energetic ions and atoms in space. Epithermal chemistry (ETC) is proposed to substitute the old name, since it better fits the energy range as well as the non-thermal and non-equilibrium character of the reactions. ETC also avoids the strong connexion of HAC to nuclear chemistry and stands for the opening of the field to physical chemistry and astrophysics. (orig.)

  7. Quantum systems, channels, information. A mathematical introduction

    Energy Technology Data Exchange (ETDEWEB)

    Holevo, Alexander S.

    2012-07-01

    The subject of this book is theory of quantum system presented from information science perspective. The central role is played by the concept of quantum channel and its entropic and information characteristics. Quantum information theory gives a key to understanding elusive phenomena of quantum world and provides a background for development of experimental techniques that enable measuring and manipulation of individual quantum systems. This is important for the new efficient applications such as quantum computing, communication and cryptography. Research in the field of quantum informatics, including quantum information theory, is in progress in leading scientific centers throughout the world. This book gives an accessible, albeit mathematically rigorous and self-contained introduction to quantum information theory, starting from primary structures and leading to fundamental results and to exiting open problems.

  8. Cosmological footprints of loop quantum gravity.

    Science.gov (United States)

    Grain, J; Barrau, A

    2009-02-27

    The primordial spectrum of cosmological tensor perturbations is considered as a possible probe of quantum gravity effects. Together with string theory, loop quantum gravity is one of the most promising frameworks to study quantum effects in the early universe. We show that the associated corrections should modify the potential seen by gravitational waves during the inflationary amplification. The resulting power spectrum should exhibit a characteristic tilt. This opens a new window for cosmological tests of quantum gravity.

  9. Lectures on quantum mechanics

    International Nuclear Information System (INIS)

    Weinberg, Steven

    2015-01-01

    Quantum mechanics represents the central revolution of modern natural science and reaches in its importance farely beyond physics. Neither chemistry nor biology on the molecular scale would be understandable without it. Modern information technology from the laptop over the mobile telephone and the flat screen until the supercomputer would be unthinkable without quantum-mechanical effects. It desribes the world on the atomic and subatomic scale and is by this the starting point of our modern worldview. The Nobel-prize carrier Steven Weinberg has done ever among others by his theory of the unification of the weak and the electromagnetic interaction one of the most important contributions to this revolution. In this book he reproduces his personal view of quantum mechanics, which captivates by its strictly logic construction, precise linguistic representation, and mathematical clearness and completeness. This book appeals to studyings of natural sciences, especially of physics. Accompanied is the test by exercise problems, which allow the studying to apply immediately the knowledge, but also test their understanding. Because of its precision and clearness ''Lectures on Quantum Mechanics'' by Weinberg is also essentially suited for the self-study.

  10. Designing, programming, and optimizing a (small) quantum computer

    Science.gov (United States)

    Svore, Krysta

    In 1982, Richard Feynman proposed to use a computer founded on the laws of quantum physics to simulate physical systems. In the more than thirty years since, quantum computers have shown promise to solve problems in number theory, chemistry, and materials science that would otherwise take longer than the lifetime of the universe to solve on an exascale classical machine. The practical realization of a quantum computer requires understanding and manipulating subtle quantum states while experimentally controlling quantum interference. It also requires an end-to-end software architecture for programming, optimizing, and implementing a quantum algorithm on the quantum device hardware. In this talk, we will introduce recent advances in connecting abstract theory to present-day real-world applications through software. We will highlight recent advancement of quantum algorithms and the challenges in ultimately performing a scalable solution on a quantum device.

  11. A gist of comprehensive review of hadronic chemistry and its applications

    Energy Technology Data Exchange (ETDEWEB)

    Tangde, Vijay M. [Post Graduate Teaching Department of Chemistry, Rashtrasant Tukadoji Maharaj Nagpur University, Amravati Road Campus, NAGPUR - 440 033, India, Email: vijaytn6@gmail.com (India)

    2015-03-10

    20{sup th} century theories of Quantum Mechanics and Quantum Chemistry are exactly valid only when considered to represent the atomic structures. While considering the more general aspects of atomic combinations these theories fail to explain all the related experimental data from first unadulterated axiomatic principles. According to Quantum Chemistry two valence electrons should repel each other and as such there is no mathematical representation of a strong attractive forces between such valence electrons. In view of these and other insufficiencies of Quantum Chemistry, an Italian-American Scientist Professor Ruggero Maria Santilli during his more than five decades of dedicated and sustained research has denounced the fact that quantum chemistry is mostly based on mere nomenclatures. Professor R M Santilli first formulated the iso-, geno- and hyper- mathematics [1, 2, 3, 4] that helped in understanding numerous diversified problems and removing inadequacies in most of the established and celebrated theories of 20th century physics and chemistry. This involves the isotopic, genotopic, etc. lifting of Lie algebra that generated Lie admissible mathematics to properly describe irreversible processes. The studies on Hadronic Mechanics in general and chemistry in particular based on Santilli’s mathematics[3, 4, 5] for the first time has removed the very fundamental limitations of quantum chemistry [2, 6, 7, 8]. In the present discussion, a comprehensive review of Hadronic Chemistry is presented that imparts the completeness to the Quantum Chemistry via an addition of effects at distances of the order of 1 fm (only) which are assumed to be Non-linear, Non-local, Non-potential, Non-hamiltonian and thus Non-unitary, stepwise successes of Hadronic Chemistry and its application in development of a new chemical species called Magnecules.

  12. A gist of comprehensive review of hadronic chemistry and its applications

    International Nuclear Information System (INIS)

    Tangde, Vijay M.

    2015-01-01

    20 th century theories of Quantum Mechanics and Quantum Chemistry are exactly valid only when considered to represent the atomic structures. While considering the more general aspects of atomic combinations these theories fail to explain all the related experimental data from first unadulterated axiomatic principles. According to Quantum Chemistry two valence electrons should repel each other and as such there is no mathematical representation of a strong attractive forces between such valence electrons. In view of these and other insufficiencies of Quantum Chemistry, an Italian-American Scientist Professor Ruggero Maria Santilli during his more than five decades of dedicated and sustained research has denounced the fact that quantum chemistry is mostly based on mere nomenclatures. Professor R M Santilli first formulated the iso-, geno- and hyper- mathematics [1, 2, 3, 4] that helped in understanding numerous diversified problems and removing inadequacies in most of the established and celebrated theories of 20th century physics and chemistry. This involves the isotopic, genotopic, etc. lifting of Lie algebra that generated Lie admissible mathematics to properly describe irreversible processes. The studies on Hadronic Mechanics in general and chemistry in particular based on Santilli’s mathematics[3, 4, 5] for the first time has removed the very fundamental limitations of quantum chemistry [2, 6, 7, 8]. In the present discussion, a comprehensive review of Hadronic Chemistry is presented that imparts the completeness to the Quantum Chemistry via an addition of effects at distances of the order of 1 fm (only) which are assumed to be Non-linear, Non-local, Non-potential, Non-hamiltonian and thus Non-unitary, stepwise successes of Hadronic Chemistry and its application in development of a new chemical species called Magnecules

  13. Quantum frames

    Science.gov (United States)

    Brown, Matthew J.

    2014-02-01

    The framework of quantum frames can help unravel some of the interpretive difficulties i the foundation of quantum mechanics. In this paper, I begin by tracing the origins of this concept in Bohr's discussion of quantum theory and his theory of complementarity. Engaging with various interpreters and followers of Bohr, I argue that the correct account of quantum frames must be extended beyond literal space-time reference frames to frames defined by relations between a quantum system and the exosystem or external physical frame, of which measurement contexts are a particularly important example. This approach provides superior solutions to key EPR-type measurement and locality paradoxes.

  14. Quantum Darwinism

    Science.gov (United States)

    Zurek, Wojciech Hubert

    2009-03-01

    Quantum Darwinism describes the proliferation, in the environment, of multiple records of selected states of a quantum system. It explains how the quantum fragility of a state of a single quantum system can lead to the classical robustness of states in their correlated multitude; shows how effective `wave-packet collapse' arises as a result of the proliferation throughout the environment of imprints of the state of the system; and provides a framework for the derivation of Born's rule, which relates the probabilities of detecting states to their amplitudes. Taken together, these three advances mark considerable progress towards settling the quantum measurement problem.

  15. DOE pushes for useful quantum computing

    Science.gov (United States)

    Cho, Adrian

    2018-01-01

    The U.S. Department of Energy (DOE) is joining the quest to develop quantum computers, devices that would exploit quantum mechanics to crack problems that overwhelm conventional computers. The initiative comes as Google and other companies race to build a quantum computer that can demonstrate "quantum supremacy" by beating classical computers on a test problem. But reaching that milestone will not mean practical uses are at hand, and the new $40 million DOE effort is intended to spur the development of useful quantum computing algorithms for its work in chemistry, materials science, nuclear physics, and particle physics. With the resources at its 17 national laboratories, DOE could play a key role in developing the machines, researchers say, although finding problems with which quantum computers can help isn't so easy.

  16. Quantum dots

    International Nuclear Information System (INIS)

    Kouwenhoven, L.; Marcus, C.

    1998-01-01

    Quantum dots are man-made ''droplets'' of charge that can contain anything from a single electron to a collection of several thousand. Their typical dimensions range from nanometres to a few microns, and their size, shape and interactions can be precisely controlled through the use of advanced nanofabrication technology. The physics of quantum dots shows many parallels with the behaviour of naturally occurring quantum systems in atomic and nuclear physics. Indeed, quantum dots exemplify an important trend in condensed-matter physics in which researchers study man-made objects rather than real atoms or nuclei. As in an atom, the energy levels in a quantum dot become quantized due to the confinement of electrons. With quantum dots, however, an experimentalist can scan through the entire periodic table by simply changing a voltage. In this article the authors describe how quantum dots make it possible to explore new physics in regimes that cannot otherwise be accessed in the laboratory. (UK)

  17. Inductance mode characteristics of a ceramic YBa2Cu3O7-x radio-frequency superconducting quantum interference device at 77 K

    DEFF Research Database (Denmark)

    Il'ichev, E. V.; Andreev, A. V.; Jacobsen, Claus Schelde

    1993-01-01

    Experimental results on some radio-frequency superconducting quantum interference device (rf-SQUID) signal properties are presented. The quantum interferometer was made of ceramic YBa2Cu3O7−x and was due to a low critical current operated in the inductance or nonhysteretic mode. With bias current...... as reference, amplitude variation, and phase shift of the voltage over the tank circuit coupled to the SQUID were measured simultaneously. It is shown that there is qualitative agreement between calculations based on the resistivity shunted junction model and the data. Moreover, using phase detection, signal...... instabilities predicted for the rf-SQUID inductance mode were observed. These signal instabilities may be exploited to enhance the transfer coefficient for measured flux-to-output signal. Journal of Applied Physics is copyrighted by The American Institute of Physics....

  18. Symmetry of intramolecular quantum dynamics

    CERN Document Server

    Burenin, Alexander V

    2012-01-01

    The main goal of this book is to give a systematic description of intramolecular quantum dynamics on the basis of only the symmetry principles. In this respect, the book has no analogs in the world literature. The obtained models lead to a simple, purely algebraic, scheme of calculation and are rigorous in the sense that their correctness is limited only to the correct choice of symmetry of the internal dynamics. The book is basically intended for scientists working in the field of molecular spectroscopy, quantum and structural chemistry.

  19. Sensitometric characteristics of UF-4, UF-5, and UFSh-O films in the quantum-energy range of 5-30 keV

    International Nuclear Information System (INIS)

    Datsko, I.M.; Slabkovskaya, M.A.; Sokolov, A.S.; Uvarova, N.V.; Sheromov, M.A.

    1987-01-01

    The sensitivity, gamma, and transmission of UF-4, UF-5, and UFSh-O for quanta with energies of 5-30 keV extracted from a beam of synchrotron radiation are measured. UFSh-O photographic film is more sensitive by a factor of 1.5-2 than are the UF-4 and UF-5 films. The gamma of all the films is greatly dependent on the quantum energy

  20. The latest general chemistry

    International Nuclear Information System (INIS)

    Ryu, Geun Bae; Choi, Se Yeong; Kim, Chin Yeong; Yoon, Gil Jung; Lee, Eun Seok; Seo, Moon Gyu

    1995-02-01

    This book deals with the latest general chemistry, which is comprised of twenty-three chapters, the contents of this book are introduction, theory of atoms and molecule, chemical formula and a chemical reaction formula, structure of atoms, nature of atoms and the periodic table, structure of molecule and spectrum, gas, solution, solid, chemical combination, chemical reaction speed, chemical equilibrium, thermal chemistry, oxidation-reduction, electrochemistry, acid-base, complex, aquatic chemistry, air chemistry, nuclear chemistry, metal and nonmetal, organic chemistry and biochemistry. It has exercise in the end of each chapter.

  1. Constitutional dynamic chemistry: bridge from supramolecular chemistry to adaptive chemistry.

    Science.gov (United States)

    Lehn, Jean-Marie

    2012-01-01

    Supramolecular chemistry aims at implementing highly complex chemical systems from molecular components held together by non-covalent intermolecular forces and effecting molecular recognition, catalysis and transport processes. A further step consists in the investigation of chemical systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined functional supramolecular architectures by self-assembly from their components, thus behaving as programmed chemical systems. Supramolecular chemistry is intrinsically a dynamic chemistry in view of the lability of the interactions connecting the molecular components of a supramolecular entity and the resulting ability of supramolecular species to exchange their constituents. The same holds for molecular chemistry when the molecular entity contains covalent bonds that may form and break reversibility, so as to allow a continuous change in constitution by reorganization and exchange of building blocks. These features define a Constitutional Dynamic Chemistry (CDC) on both the molecular and supramolecular levels.CDC introduces a paradigm shift with respect to constitutionally static chemistry. The latter relies on design for the generation of a target entity, whereas CDC takes advantage of dynamic diversity to allow variation and selection. The implementation of selection in chemistry introduces a fundamental change in outlook. Whereas self-organization by design strives to achieve full control over the output molecular or supramolecular entity by explicit programming, self-organization with selection operates on dynamic constitutional diversity in response to either internal or external factors to achieve adaptation.The merging of the features: -information and programmability, -dynamics and reversibility, -constitution and structural diversity, points to the emergence of adaptive and evolutive chemistry, towards a chemistry of complex matter.

  2. Quantum information. Teleporation - cryptography - quantum computer

    International Nuclear Information System (INIS)

    Breuer, Reinhard

    2010-01-01

    The following topics are dealt with: Reality in the test house, quantum teleportation, 100 years of quantum theory, the reality of quanta, interactionless quantum measurement, rules for quantum computers, quantum computers with ions, spintronics with diamond, the limits of the quantum computers, a view into the future of quantum optics. (HSI)

  3. Quantum symmetry in quantum theory

    International Nuclear Information System (INIS)

    Schomerus, V.

    1993-02-01

    Symmetry concepts have always been of great importance for physical problems like explicit calculations, classification or model building. More recently, new 'quantum symmetries' ((quasi) quantum groups) attracted much interest in quantum theory. It is shown that all these quantum symmetries permit a conventional formulation as symmetry in quantum mechanics. Symmetry transformations can act on the Hilbert space H of physical states such that the ground state is invariant and field operators transform covariantly. Models show that one must allow for 'truncation' in the tensor product of representations of a quantum symmetry. This means that the dimension of the tensor product of two representations of dimension σ 1 and σ 2 may be strictly smaller than σ 1 σ 2 . Consistency of the transformation law of field operators local braid relations leads us to expect, that (weak) quasi quantum groups are the most general symmetries in local quantum theory. The elements of the R-matrix which appears in these local braid relations turn out to be operators on H in general. It will be explained in detail how examples of field algebras with weak quasi quantum group symmetry can be obtained. Given a set of observable field with a finite number of superselection sectors, a quantum symmetry together with a complete set of covariant field operators which obey local braid relations are constructed. A covariant transformation law for adjoint fields is not automatic but will follow when the existence of an appropriate antipode is assumed. At the example of the chiral critical Ising model, non-uniqueness of the quantum symmetry will be demonstrated. Generalized quantum symmetries yield examples of gauge symmetries in non-commutative geometry. Quasi-quantum planes are introduced as the simplest examples of quasi-associative differential geometry. (Weak) quasi quantum groups can act on them by generalized derivations much as quantum groups do in non-commutative (differential-) geometry

  4. Quantum objects. Non-local correlation, causality and objective indefiniteness in the quantum world

    International Nuclear Information System (INIS)

    Jaeger, Gregg

    2014-01-01

    Presents interpretation of quantum mechanics, advances in quantum foundations and philosophy of quantum mechanics. Explains non-locality and its relationship to causality and probability in quantum theory. Displays foundational characteristics of quantum physic to understand conceptual origins of the unusual nature of quantum phenomena. Describes relationship of subsystems and space-time. Gives a careful review of existing views. Confronts the old approaches with recent results and approaches from quantum information theory. Delivers a clear and thorough analysis of the quantum events in the context of relativistic space-time, which impacts the problem of creating a theory of quantum gravity. Supplies a detailed discussion of non-local correlation within and beyond the bounds set by standard quantum mechanics, which impacts the foundations of information theory. Gives a detailed discussion of probabilistic causation (central to contemporary accounts of causation) in quantum mechanics and relativity. Leads a thorough discussion of the nature of ''quantum potentiality,'' the novel form of existence arising for the first time in quantum mechanics. This monograph identifies the essential characteristics of the objects described by current quantum theory and considers their relationship to space-time. In the process, it explicates the senses in which quantum objects may be consistently considered to have parts of which they may be composed or into which they may be decomposed. The book also demonstrates the degree to which reduction is possible in quantum mechanics, showing it to be related to the objective indefiniteness of quantum properties and the strong non-local correlations that can occur between the physical quantities of quantum subsystems. Careful attention is paid to the relationships among such property correlations, physical causation, probability, and symmetry in quantum theory. In this way, the text identifies and clarifies the conceptual grounds

  5. Quantum objects. Non-local correlation, causality and objective indefiniteness in the quantum world

    Energy Technology Data Exchange (ETDEWEB)

    Jaeger, Gregg [Boston Univ., MA (United States). Natural Sciences and Mathematics

    2014-07-01

    Presents interpretation of quantum mechanics, advances in quantum foundations and philosophy of quantum mechanics. Explains non-locality and its relationship to causality and probability in quantum theory. Displays foundational characteristics of quantum physic to understand conceptual origins of the unusual nature of quantum phenomena. Describes relationship of subsystems and space-time. Gives a careful review of existing views. Confronts the old approaches with recent results and approaches from quantum information theory. Delivers a clear and thorough analysis of the quantum events in the context of relativistic space-time, which impacts the problem of creating a theory of quantum gravity. Supplies a detailed discussion of non-local correlation within and beyond the bounds set by standard quantum mechanics, which impacts the foundations of information theory. Gives a detailed discussion of probabilistic causation (central to contemporary accounts of causation) in quantum mechanics and relativity. Leads a thorough discussion of the nature of ''quantum potentiality,'' the novel form of existence arising for the first time in quantum mechanics. This monograph identifies the essential characteristics of the objects described by current quantum theory and considers their relationship to space-time. In the process, it explicates the senses in which quantum objects may be consistently considered to have parts of which they may be composed or into which they may be decomposed. The book also demonstrates the degree to which reduction is possible in quantum mechanics, showing it to be related to the objective indefiniteness of quantum properties and the strong non-local correlations that can occur between the physical quantities of quantum subsystems. Careful attention is paid to the relationships among such property correlations, physical causation, probability, and symmetry in quantum theory. In this way, the text identifies and clarifies the

  6. Does stream water chemistry reflect watershed characteristics?

    Czech Academy of Sciences Publication Activity Database

    Chuman, Tomáš; Hruška, Jakub; Oulehle, Filip; Gürtlerová, P.; Majer, V.

    2013-01-01

    Roč. 185, č. 7 (2013), s. 5683-5701 ISSN 0167-6369 R&D Projects: GA MŠk(CZ) ED1.1.00/02.0073 Institutional support: RVO:67179843 Keywords : Anions * Cations * Land cover * Water quality * Geochemical reactivity * Czech Republic Subject RIV: EH - Ecology, Behaviour Impact factor: 1.679, year: 2013

  7. The difference between the metal ion extracted from the R.F. ion source by applying plasma chemistry reaction and by non-plasma range chemistry reaction

    International Nuclear Information System (INIS)

    Bai Gui Bin

    1987-01-01

    The paper introduced the difference between using plasma chemistry reaction draw metal ion and non-plasma range chemistry reaction in the R.F. ion source. By using of the plasma chemistry reaction draw metal ion higher percentage than non-plasma range chemistry reaction in the R.F. ion source. The authors plasma chemistry reaction to R.F. ion source and implanter successfully. The effect is very well, it has its own characteristic

  8. Advanced Chemistry Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — Description/History: Chemistry laboratoryThe Advanced Chemistry Laboratory (ACL) is a unique facility designed for working with the most super toxic compounds known...

  9. Electrostatics in Chemistry

    Indian Academy of Sciences (India)

    fundamental concepts of electrostatics as applied to atoms and molecules. The electric ... chemistry, the chemistry of the covalent bond, deals with the structures ..... the position of an asteroid named Ceres ... World Scientific. Singapore, 1992.

  10. Quantum games as quantum types

    Science.gov (United States)

    Delbecque, Yannick

    In this thesis, we present a new model for higher-order quantum programming languages. The proposed model is an adaptation of the probabilistic game semantics developed by Danos and Harmer [DH02]: we expand it with quantum strategies which enable one to represent quantum states and quantum operations. Some of the basic properties of these strategies are established and then used to construct denotational semantics for three quantum programming languages. The first of these languages is a formalisation of the measurement calculus proposed by Danos et al. [DKP07]. The other two are new: they are higher-order quantum programming languages. Previous attempts to define a denotational semantics for higher-order quantum programming languages have failed. We identify some of the key reasons for this and base the design of our higher-order languages on these observations. The game semantics proposed in this thesis is the first denotational semantics for a lambda-calculus equipped with quantum types and with extra operations which allow one to program quantum algorithms. The results presented validate the two different approaches used in the design of these two new higher-order languages: a first one where quantum states are used through references and a second one where they are introduced as constants in the language. The quantum strategies presented in this thesis allow one to understand the constraints that must be imposed on quantum type systems with higher-order types. The most significant constraint is the fact that abstraction over part of the tensor product of many unknown quantum states must not be allowed. Quantum strategies are a new mathematical model which describes the interaction between classical and quantum data using system-environment dialogues. The interactions between the different parts of a quantum system are described using the rich structure generated by composition of strategies. This approach has enough generality to be put in relation with other

  11. Preparative radiation chemistry

    International Nuclear Information System (INIS)

    Drawe, H.

    1978-01-01

    Preparative synthesis of compounds with the aid of radiation chemistry is increasingly used in laboratories as well as on a technical scale. A large number of new compounds has been produced with the methods of radiation chemistry. With the increasing number of available radiation sources, also the number of synthesis metods in radiation chemistry has increased. This paper can only briefly mention the many possible ways of synthesis in radiation chemistry. (orig./HK) [de

  12. USSR Report Chemistry

    National Research Council Canada - National Science Library

    1986-01-01

    THIS REPORT CONTAINS FOREIGN MEDIA INFORMATION FROM THE USSR CONCERNING Adsorption, Alkaloids, ANALYTICAL CHEMISTRY, CATALYSIS, ELECTROCHEMISTRY, Fertilizers, INORGANIC COMPOUNDS, ORGANOPHOSPHOROUS...

  13. Frontiers in Gold Chemistry

    OpenAIRE

    Ahmed A. Mohamed

    2015-01-01

    Basic chemistry of gold tells us that it can bond to sulfur, phosphorous, nitrogen, and oxygen donor ligands. The Frontiers in Gold Chemistry Special Issue covers gold complexes bonded to the different donors and their fascinating applications. This issue covers both basic chemistry studies of gold complexes and their contemporary applications in medicine, materials chemistry, and optical sensors. There is a strong belief that aurophilicity plays a major role in the unending applications of g...

  14. Organic chemistry experiment

    International Nuclear Information System (INIS)

    Mun, Seok Sik

    2005-02-01

    This book deals with organic chemistry experiments, it is divided five chapters, which have introduction, the way to write the experiment report and safety in the laboratory, basic experiment technic like recrystallization and extraction, a lot of organic chemistry experiments such as fischer esterification, ester hydrolysis, electrophilic aromatic substitution, aldol reaction, benzoin condensation, wittig reaction grignard reaction, epoxidation reaction and selective reduction. The last chapter introduces chemistry site on the internet and way to find out reference on chemistry.

  15. Quantum confined Stark effect in Gaussian quantum wells: A tight-binding study

    International Nuclear Information System (INIS)

    Ramírez-Morales, A.; Martínez-Orozco, J. C.; Rodríguez-Vargas, I.

    2014-01-01

    The main characteristics of the quantum confined Stark effect (QCSE) are studied theoretically in quantum wells of Gaussian profile. The semi-empirical tight-binding model and the Green function formalism are applied in the numerical calculations. A comparison of the QCSE in quantum wells with different kinds of confining potential is presented

  16. Quantum confined Stark effect in Gaussian quantum wells: A tight-binding study

    Energy Technology Data Exchange (ETDEWEB)

    Ramírez-Morales, A.; Martínez-Orozco, J. C.; Rodríguez-Vargas, I. [Unidad Académica de Física, Universidad Autónoma de Zacatecas, Calzada Solidaridad Esquina Con Paseo La Bufa S/N, 98060 Zacatecas, Zac. (Mexico)

    2014-05-15

    The main characteristics of the quantum confined Stark effect (QCSE) are studied theoretically in quantum wells of Gaussian profile. The semi-empirical tight-binding model and the Green function formalism are applied in the numerical calculations. A comparison of the QCSE in quantum wells with different kinds of confining potential is presented.

  17. Advances in high temperature chemistry 1

    CERN Document Server

    Eyring, Leroy

    2013-01-01

    Advances in High Temperature Chemistry, Volume 1 describes the complexities and special and changing characteristics of high temperature chemistry. After providing a brief definition of high temperature chemistry, this nine-chapter book goes on describing the experiments and calculations of diatomic transition metal molecules, as well as the advances in applied wave mechanics that may contribute to an understanding of the bonding, structure, and spectra of the molecules of high temperature interest. The next chapter provides a summary of gaseous ternary compounds of the alkali metals used in

  18. Analytical chemistry instrumentation

    International Nuclear Information System (INIS)

    Laing, W.R.

    1986-01-01

    In nine sections, 48 chapters cover 1) analytical chemistry and the environment 2) environmental radiochemistry 3) automated instrumentation 4) advances in analytical mass spectrometry 5) fourier transform spectroscopy 6) analytical chemistry of plutonium 7) nuclear analytical chemistry 8) chemometrics and 9) nuclear fuel technology

  19. Fundamentals of nuclear chemistry

    International Nuclear Information System (INIS)

    Majer, V.

    1982-01-01

    The author of the book has had 25 years of experience at the Nuclear Chemistry of Prague Technical University. In consequence, the book is intended as a basic textbook for students of this field. Its main objectives are an easily understandable presentation of the complex subject and in spite of the uncertainty which still characterizes the definition and subjects of nuclear chemistry - a systematic classification and logical structure. Contents: 1. Introduction (history and definition); 2. General nuclear chemistry (physical fundamentals, hot atom chemistry, interaction of nuclear radiation with matter, radioactive elements, isotope effects, isotope exchange, chemistry of radioactive trace elements); 3. Methods of nuclear chemistry of nuclear chemistry (radiochemical methods, activation, separation and enrichment chemistry); 4. Preparative nuclear chemistry (isotope production, labelled compounds); 5. Analytival nuclear chemistry; 6. Applied nuclear chemistry (isotope applications in general physical and analytical chemistry). The book is supplemented by an annex with tables, a name catalogue and a subject index which will facilitate access to important information. (RB) [de

  20. Quantum measurement

    CERN Document Server

    Busch, Paul; Pellonpää, Juha-Pekka; Ylinen, Kari

    2016-01-01

    This is a book about the Hilbert space formulation of quantum mechanics and its measurement theory. It contains a synopsis of what became of the Mathematical Foundations of Quantum Mechanics since von Neumann’s classic treatise with this title. Fundamental non-classical features of quantum mechanics—indeterminacy and incompatibility of observables, unavoidable measurement disturbance, entanglement, nonlocality—are explicated and analysed using the tools of operational quantum theory. The book is divided into four parts: 1. Mathematics provides a systematic exposition of the Hilbert space and operator theoretic tools and relevant measure and integration theory leading to the Naimark and Stinespring dilation theorems; 2. Elements develops the basic concepts of quantum mechanics and measurement theory with a focus on the notion of approximate joint measurability; 3. Realisations offers in-depth studies of the fundamental observables of quantum mechanics and some of their measurement implementations; and 4....