Supercomputer Algorithms For Reactivity Dynamics And Kinetics Of Small Molecules

Author : Antonio Laganà
Publisher : Springer Science & Business Media
Page : 436 pages
File Size : 46,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400909458

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Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules by Antonio Laganà Pdf

The need for accurate computational procedures to evaluate detailed properties of gas phase chemical reactions is evident when one considers the wealth of information provided by laser, molecular beam and fast How experiments. By stressing ordinary scalar computers to their limiting performance quantum chemistry codes can already provide sufficiently accurate estimates of the stability of several small molecules and of the reactivity of a few elementary processes. However, the accurate characterization of a reactive process, even for small systems, is so demanding in terms of computer resources to make the use of supercomputers having vector and parallel features unavoidable. Sometimes to take full advantage from these features all is needed is a restructure of those parts of the computer code which perform vector and matrix manipulations and a parallel execution of its independent tasks. More often, a deeper restructure has to be carried out. This may involve the problem of choosing a suitable computational strategy or the more radical alternative of changing the theoretical treatment. There are cases, in fact, where theoretical approaches found to be inefficient on a scalar computer exhibit their full computational strength on a supercomputer.

Author : Antonio Lagana
Publisher : Unknown
Page : 458 pages
File Size : 50,7 Mb
Release : 1989-06-30
Category : Electronic
ISBN : 9400909462

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Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules by Antonio Lagana Pdf

Author : Kopin Liu
Publisher : World Scientific
Page : 484 pages
File Size : 54,9 Mb
Release : 1996
Category : Science
ISBN : 9789814317184

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The Chemical Dynamics and Kinetics of Small Radicals by Kopin Liu Pdf

This book highlights recent progress in the chemistry of radicals. Developments include the growing use of lasers to generate radicals, the application of lasers to provide state, angular, polarization, energy and real-time resolution in kinetics and dynamics experiments, the development of theories for handling the reactions of radicals, and the simulation of the reaction dynamics of increasingly larger systems for direct comparison to experimental results. The book emphasizes the increasing interaction between experimental dynamics, kinetics and theory. It is appropriate for chemistry graduate students and researchers about to enter the field. However, the discussions of some topics progress to a more advanced level so that even an expert will find the book useful.

Author : Kopin Liu,Albert Wagner
Publisher : World Scientific
Page : 1100 pages
File Size : 50,6 Mb
Release : 1996-01-19
Category : Science
ISBN : 9789814502030

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The Chemical Dynamics and Kinetics of Small Radicals by Kopin Liu,Albert Wagner Pdf

'0Keywords:Kinetics;Chemical Dynamics;Molecular Beams;Radical Reactions;Photodissociation;Energy Transfer;Half-Collision Studies;Stereodynamics;Transition State Theory;Alignment Effects;Free Radical;Transition State;Potential Energy Surface;Hund''s Case;Doppler Effect;Orbital Alignment;Differential Cross Section;Vector Correlation;Collision ComplexCollision Complex'

Author : Robert Wyatt
Publisher : CRC Press
Page : 692 pages
File Size : 42,9 Mb
Release : 1996-06-27
Category : Science
ISBN : 0824795385

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Dynamics of Molecules and Chemical Reactions by Robert Wyatt Pdf

Covers both molecular and reaction dynamics. The work presents important theroetical and computational approaches to the study of energy transfer within and between molecules, discussing the application of these approaches to problems of experimental interest. It also describes time-dependent and time-independent methods, variational and perturbative techniques, iterative and direct approaches, and methods based upon the use of physical grids of finite sets of basic function.

Author : Andrzej Marian Goscinski,Wan Lei Zhou,Michael Hobbs
Publisher : World Scientific
Page : 792 pages
File Size : 52,6 Mb
Release : 1997-11-15
Category : Electronic
ISBN : 9789814545341

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Algorithms And Architectures For Parallel Processing - Proceedings Of The 1997 3rd International Conference by Andrzej Marian Goscinski,Wan Lei Zhou,Michael Hobbs Pdf

The IEEE Third International Conference on Algorithms and Architectures for Parallel Processing (ICA3PP-97) will be held in Melbourne, Australia from December 8th to 12th, 1997. The purpose of this important conference is to bring together developers and researchers from universities, industry and government to advance science and technology in distributed and parallel systems and processing.

Author : M. Capitelli
Publisher : Springer Science & Business Media
Page : 798 pages
File Size : 45,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400902671

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Molecular Physics and Hypersonic Flows by M. Capitelli Pdf

Molecular Physics and Hypersonic Flows bridges the gap between the fluid dynamics and molecular physics communities, emphasizing the role played by elementary processes in hypersonic flows. In particular, the work is primarily dedicated to filling the gap between microscopic and macroscopic treatments of the source terms to be inserted in the fluid dynamics codes. The first part of the book describes the molecular dynamics of elementary processes both in the gas phase and in the interaction with surfaces by using quantum mechanical and phenomenological approaches. A second group of contributions describes thermodynamics and transport properties of air components, with special attention to the transport of internal energy. A series of papers is devoted to the experimental and theoretical study of the flow of partially ionized gases. Subsequent contributions treat modern computational techniques for 3-D hypersonic flow. Non-equilibrium vibrational kinetics are then described, together with the coupling of vibration-dissociation processes as they affect hypersonic flows. Special emphasis is given to the interfacing of non-equilibrium models with computational fluid dynamics methods. Finally, the last part of the book deals with the application of direct Monte Carlo methods in describing rarefied flows.

Author : R. Glowinski,A. Lichnewsky
Publisher : SIAM
Page : 464 pages
File Size : 45,7 Mb
Release : 1990-01-01
Category : Science
ISBN : 0898712645

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Computing Methods in Applied Sciences and Engineering by R. Glowinski,A. Lichnewsky Pdf

"Proceedings of the Ninth International Conference on Computing Methods in Applied Sciences and Engineering, Paris, France, January 29-February 2, 1990"--T.p. verso.

Author : W. Jakubetz
Publisher : Springer Science & Business Media
Page : 195 pages
File Size : 45,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642565113

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Methods in Reaction Dynamics by W. Jakubetz Pdf

Methods in Reaction Dynamics is a collection of lectures given at the 1999 Mariapfarr Workshop in Theoretical Chemistry. Arranged as a series of detailed reviews, it provides an overview of quantum mechanical techniques used to describe and simulate the dynamics and kinetics of elementary chemical reactions. The volume provides in-depth discussions of selected topics in Theoretical Chemistry, such as quantum methods in theoretical and computational reaction dynamics and kinetics; time-dependent, time-independent and mixed quantum-classical techniques. Some of the topics have not been reviewed before in detail.

Author : Michael Baer,Cheuk-Yiu Ng
Publisher : John Wiley & Sons
Page : 578 pages
File Size : 53,7 Mb
Release : 2009-09-08
Category : Science
ISBN : 9780470141939

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State Selected and State-to-State Ion-Molecule Reaction Dynamics, Volume 82, Part 2 by Michael Baer,Cheuk-Yiu Ng Pdf

The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.

Author : Anonim
Publisher : Elsevier
Page : 497 pages
File Size : 51,6 Mb
Release : 1994-07-26
Category : Science
ISBN : 9780080561448

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Advances in Atomic, Molecular, and Optical Physics by Anonim Pdf

The latest volume in the highly acclaimed series addresses atomic collisions, assessing the status of the current knowledge, identifying deficiencies, and exploring ways to improve the quality of cross-section data.Eleven articles, written by foremost experts, focus on cross-section determination by experiment or theory, on needs in selected applications, and on efforts toward the compilation and dissemination of data. This is the first volume edited under the additional direction of Herbert Walther. Presents absolute cross sections for atomic collisions Uses benchmark measurements and benchmark calculations Discusses needs for cross-section data in applications Contains a guide to data resources, bibliographies, and compendia

Author : Anonim
Publisher : Elsevier
Page : 460 pages
File Size : 51,7 Mb
Release : 1998-09-25
Category : Science
ISBN : 0080560792

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Advances in Molecular Vibrations and Collision Dynamics by Anonim Pdf

This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics. The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, reflecting the ubiquity and importance of hydrogen-bonded networks. The final chapter provides the microscopic theory of the dynamics and spectroscopy of doped helium cluster, highly quantum systems whose unusual properties have been studied extensively in the past couple of years.

Author : Bozzano G Luisa
Publisher : Elsevier
Page : 398 pages
File Size : 49,7 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780444599483

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Research in Chemical Kinetics by Bozzano G Luisa Pdf

Research in Chemical Kinetics, Volume 1 focuses on authoritative review articles on a wide range of developing topics in the kinetics of gaseous and condensed phases. The selection first elaborates on gas-phase kinetics of free radicals studied by pulse radiolysis combined with time-resolved infrared diode laser spectroscopy and solid/liquid reactions of environmental significance. Discussions focus on coprecipitation of phosphate with calcite, reactions of silica and quartz, infrared spectroscopy of free radicals, and kinetics of methyl radicals. The book then examines the collision energy dependence of reaction cross sections and photoelectrochemical dynamics, including organometallic photoelectrochemistry and photofragmentation voltammetry, contrasting reactivity of ion radical excited states, photoelectrochemical reaction mechanisms, and experimental methods. The publication tackles collisional electronic energy transfer in CN free radicals, photo-ion imaging techniques and future directions in reactive scattering, and photoelectrochemical dynamics. Topics include photoelectrochemical reaction mechanisms, photoelectrochemical measurement of quantum yields, photofragment translational spectroscopy, and velocity distributions. The selection is a valuable reference for researchers interested in the kinetics of gaseous and condensed phases.

Author : Zoltan Juhasz,Peter Kacsuk,Dieter Kranzlmuller
Publisher : Springer Science & Business Media
Page : 211 pages
File Size : 55,9 Mb
Release : 2005-12-31
Category : Computers
ISBN : 9780387230962

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Distributed and Parallel Systems by Zoltan Juhasz,Peter Kacsuk,Dieter Kranzlmuller Pdf

DAPSY (Austrian-Hungarian Workshop on Distributed and Parallel Systems) is an international conference series with biannual events dedicated to all aspects of distributed and parallel computing. DAPSY started under a different name in 1992 (Sopron, Hungary) as regional meeting of Austrian and Hungarian researchers focusing on transputer-related parallel computing; a hot research topic of that time. A second workshop followed in 1994 (Budapest, Hungary). As transputers became history, the scope of the workshop widened to include parallel and distributed systems in general and the 1st DAPSYS in 1996 (Miskolc, Hungary) reflected the results of these changes. Distributed and Parallel Systems: Cluster and Grid Computing is an edited volume based on DAPSYS, 2004, the 5th Austrian-Hungarian Workshop on Distributed and Parallel Systems. The workshop was held in conjunction with EuroPVM/MPI-2004, Budapest, Hungary September 19-22, 2004.

Author : Stephen Wilson
Publisher : Springer Science & Business Media
Page : 256 pages
File Size : 53,8 Mb
Release : 2013-12-01
Category : Science
ISBN : 9781461574163

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Methods in Computational Chemistry by Stephen Wilson Pdf

Recent years have seen the proliferation of new computer designs that employ parallel processing in one form or another in order to achieve maximum performance. Although the idea of improving the performance of computing machines by carrying out parts of the computation concurrently is not new (indeed, the concept was known to Babbage ), such machines have, until fairly recently, been confined to a few specialist research laboratories. Nowadays, parallel computers are commercially available and they are finding a wide range of applications in chemical calculations. The purpose of this volume is to review the impact that the advent of concurrent computation is already having, and is likely to have in the future, on chemical calculations. Although the potential of concurrent computation is still far from its full realization, it is already clear that it may turn out to be second in importance only to the introduction of the electronic digital computer itself.