Molecular dynamics of clusters, surfaces, liquids, and interfaces
著者
書誌事項
Molecular dynamics of clusters, surfaces, liquids, and interfaces
（Advances in classical trajectory methods : a research annual, v. 4,
JAI Press, c1999
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注記
Includes index
内容説明・目次
内容説明
The use of classical mechanics to simulate atomic and molecular motion has a broad range of applications in science and engineering. This is clearly illustrated by the contribution in this volume, which address problems of both fundamental and technological importance. The cluster, surface, liquid, and interface molecular systems considered here are complex, consisting of many atoms, and strategies different than those used for smaller systems are needed to represent their potential energies and to simulate their motions. The description of such strategies is one focus of this volume. The other is to highlight some of the important applications of such large-scale trajectory simulations to problems of technological relevance.
目次
List of contributors. Preface (W.L. Hase). Modeling condensed-phase chemistry with analytic potentials: application to hydrocarbon cluster dynamics (S.B. Sinnott et al.). Molecular dynamics using combined quantum and empirical forces: application to surface reactions (M. Frenklach, C.S. Carmer). Recent advances in classical and quantum molecular simulation methods (R.E. Tuzun et al.). Water dynamics: fluctuation, relaxation, and chemical reactions (S. Saito et al.). Adiabatic cluster dynamics (O. Knospe et at.). Hydrogen-atom and methyl-radical association with the diamond (111) surface (W.L. Hase et al.). Index.
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