Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules PDF Download
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Author: Antonio Laganà
Publisher: Springer Science & Business Media
ISBN: 9400909454
Category : Science
Languages : en
Pages : 436
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Book Description
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 Laganà
Publisher: Springer Science & Business Media
ISBN: 9400909454
Category : Science
Languages : en
Pages : 436
Get Book Here
Book Description
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:
ISBN: 9789400909465
Category :
Languages : en
Pages : 458
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Book Description
Author: Kopin Liu
Publisher: World Scientific
ISBN: 9789810229832
Category : Science
Languages : en
Pages : 488
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Book Description
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: Robert Wyatt
Publisher: CRC Press
ISBN: 9780824795382
Category : Science
Languages : en
Pages : 692
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Book Description
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
Publisher: World Scientific
ISBN: 9814545341
Category :
Languages : en
Pages : 792
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Book Description
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: R. Glowinski
Publisher: SIAM
ISBN: 9780898712643
Category : Science
Languages : en
Pages : 464
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Book Description
"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: Michael Baer
Publisher: John Wiley & Sons
ISBN: 047014193X
Category : Science
Languages : en
Pages : 578
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Book Description
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: M. Capitelli
Publisher: Springer Science & Business Media
ISBN: 9400902670
Category : Science
Languages : en
Pages : 798
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Book Description
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: Bozzano G Luisa
Publisher: Elsevier
ISBN: 0444599487
Category : Science
Languages : en
Pages : 398
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Book Description
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:
Publisher: Elsevier
ISBN: 0080561446
Category : Science
Languages : en
Pages : 497
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Book Description
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
