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Computational Study Of Chemical Reaction Dynamics At The Gas Solid Interface
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Book Synopsis Computational Study of Chemical Reaction Dynamics at the Gas-Solid Interface by : George Wolken (Jr)
Download or read book Computational Study of Chemical Reaction Dynamics at the Gas-Solid Interface written by George Wolken (Jr) and published by . This book was released on 1977 with total page 75 pages. Available in PDF, EPUB and Kindle. Book excerpt: Using computer simulations an investigation was carried out describing the conditions under which a heterogeneously catalyzed reaction will enhance the deposit of energy into laser-active modes. The model describes the internal vibration-rotation states of diatomic molecules as they are formed and adsorbed from the surface. In addition an attempt is made to understand the particular features in the potential which lead to particular internal states. (Author).
Book Synopsis Physical Chemistry of Gas-Liquid Interfaces by : Jennifer A. Faust
Download or read book Physical Chemistry of Gas-Liquid Interfaces written by Jennifer A. Faust and published by Elsevier. This book was released on 2018-05-31 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: Physical Chemistry of Gas-Liquid Interfaces, the first volume in the Developments in Physical & Theoretical Chemistry series, addresses the physical chemistry of gas transport and reactions across liquid surfaces. Gas–liquid interfaces are all around us, especially within atmospheric systems such as sea spry aerosols, cloud droplets, and the surface of the ocean. Because the reaction environment at liquid surfaces is completely unlike bulk gas or bulk liquid, chemists must readjust their conceptual framework when entering this field. This book provides the necessary background in thermodynamics and computational and experimental techniques for scientists to obtain a thorough understanding of the physical chemistry of liquid surfaces in complex, real-world environments. 2019 PROSE Awards - Winner: Category: Chemistry and Physics: Association of American Publishers Provides an interdisciplinary view of the chemical dynamics of liquid surfaces, making the content of specific use to physical chemists and atmospheric scientists Features 100 figures and illustrations to underscore key concepts and aid in retention for young scientists in industry and graduate students in the classroom Helps scientists who are transitioning to this field by offering the appropriate thermodynamic background and surveying the current state of research
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Approaches for Chemistry Under Extreme Conditions by : Nir Goldman
Download or read book Computational Approaches for Chemistry Under Extreme Conditions written by Nir Goldman and published by Springer. This book was released on 2019-02-18 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.
Download or read book Gas-Phase Molecular Dynamics written by and published by . This book was released on 2010 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods.
Book Synopsis Mathematical Challenges from Theoretical/Computational Chemistry by : National Research Council
Download or read book Mathematical Challenges from Theoretical/Computational Chemistry written by National Research Council and published by National Academies Press. This book was released on 1995-03-29 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Book Synopsis Kinetics and Dynamics of Elementary Gas Reactions by : Ian W. M. Smith
Download or read book Kinetics and Dynamics of Elementary Gas Reactions written by Ian W. M. Smith and published by Butterworth-Heinemann. This book was released on 2013-10-22 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Kinetics and Dynamics of Elementary Gas Reactions surveys the state of modern knowledge on elementary gas reactions to understand natural phenomena in terms of molecular behavior. Part 1 of this book describes the theoretical and conceptual background of elementary gas-phase reactions, emphasizing the assumptions and limitations of each theoretical approach, as well as its strengths. In Part 2, selected experimental results are considered to demonstrate the scope of present day techniques and illustrate the application of the theoretical ideas introduced in Part 1. This publication is intended primarily for working kineticists and chemists, but is also beneficial to graduate students.
Book Synopsis Government Reports Announcements & Index by :
Download or read book Government Reports Announcements & Index written by and published by . This book was released on 1978 with total page 1388 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Technical Abstract Bulletin written by and published by . This book was released on with total page 1048 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Study of Chemical Reaction Dynamics: Quantum Study of Selected Atom-Diatomic Molecule Reactions Involving Hydrogen, Oxygen, and Nitrogen by : George Wolken (Jr)
Download or read book Computational Study of Chemical Reaction Dynamics: Quantum Study of Selected Atom-Diatomic Molecule Reactions Involving Hydrogen, Oxygen, and Nitrogen written by George Wolken (Jr) and published by . This book was released on 1978 with total page 55 pages. Available in PDF, EPUB and Kindle. Book excerpt: The natural collision coordinate theory of quantum reactive scattering was generalized to reactions of the form AB+C in which the reaction intermediate could be nonlinear. An approximation to the NCC kinetic energy operator was employed which systematically reduces to that of Wyatt when applied to a linear intermediate. A scattering code developed previously was modified to compute the many additional terms required in the kinetic energy. The resulting code is the present state-of-the-art in the application of quantum reactive scattering theory to general bimolecular reactions. The new code was tested by application to the H + H2 and F + H2 reactions, and then applied to the H + O2 combustion reaction. As will be seen below, many new results were obtained which should aid our understanding of microscopic processes, many of which are difficult to study experimentally. (Author).
Book Synopsis Government Reports Annual Index by :
Download or read book Government Reports Annual Index written by and published by . This book was released on 1978 with total page 1304 pages. Available in PDF, EPUB and Kindle. Book excerpt: Sections 1-2. Keyword Index.--Section 3. Personal author index.--Section 4. Corporate author index.-- Section 5. Contract/grant number index, NTIS order/report number index 1-E.--Section 6. NTIS order/report number index F-Z.
Book Synopsis Quantum Modeling of Complex Molecular Systems by : Jean-Louis Rivail
Download or read book Quantum Modeling of Complex Molecular Systems written by Jean-Louis Rivail and published by Springer. This book was released on 2015-10-13 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.
Book Synopsis Computational Chemistry. Computer Simulation Techniques by : Edward Timoshenko
Download or read book Computational Chemistry. Computer Simulation Techniques written by Edward Timoshenko and published by Edward Timoshenko. This book was released on 2021-05-06 with total page 32 pages. Available in PDF, EPUB and Kindle. Book excerpt: We describe the important role of the in-silico methods in modern Chemistry and Physics of complex systems and overview the major techniques. The Born-Oppenheimer approximation for electronic configurations is introduced. Classical treatment of the motion of nuclei is then considered. Potential energy surfaces, force fields, geometry optimization and energy minimisation methods are discussed. The Newton’s equations of motion and their numerical integration methods are presented with the Euler and Verlet algorithms. Calculation of various observable averages is considered in Molecular Dynamics techniques in the NVE, NVT and NPT ensembles. Brownian stochastic Dynamics and the use of random numbers generators are introduced. Equilibrium simulations based on the Monte Carlo importance sampling methods and the Metropolis algorithm are discussed. The variational approach for the Schrödinger equation and various modern Quantum Chemistry methods for the electronic configurations of atomic and molecular systems are reviewed.
Book Synopsis Theory of Physical Chemistry Processes at a Gas-solid Interface by : Yurii K. Tovbin
Download or read book Theory of Physical Chemistry Processes at a Gas-solid Interface written by Yurii K. Tovbin and published by . This book was released on 1991 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Aimed at specialists in physical chemistry and related subjects, this book is devoted to constructing mathematical models of physiochemical processes in a gas-solid system. The cluster approach is used to construct a theory of chemical kinetics that takes into account the interaction among all the components of a reaction system.
Book Synopsis Chemical Kinetics and Reaction Dynamics by : Santosh K. Upadhyay
Download or read book Chemical Kinetics and Reaction Dynamics written by Santosh K. Upadhyay and published by Springer Science & Business Media. This book was released on 2007-04-29 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: Detailed stereochemical discussions of reaction steps Classical theory based calculations of state-to-state rate constants A collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes. This volume is therefore an invaluable resource for all academics, industrial researchers and students interested in kinetics, molecular reaction dynamics, and the mechanisms of chemical reactions.
Book Synopsis Simple Processes at the Gas-solid Interface by : Richard G. Compton
Download or read book Simple Processes at the Gas-solid Interface written by Richard G. Compton and published by . This book was released on 1984 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Government Reports Annual Index: Keyword A-L by :
Download or read book Government Reports Annual Index: Keyword A-L written by and published by . This book was released on 1987 with total page 1260 pages. Available in PDF, EPUB and Kindle. Book excerpt:
