Titlebook: Computer Modelling of Fluids Polymers and Solids; C. R. A. Catlow,S. C. Parker,M. P. Allen Book 1990 Kluwer Academic Publishers 1990 Poten

CALL

Molecular Dynamics,een used to resolve theoretical controversies, provide data to test theories, and occasionally to discover new phenomena. The emphasis is on the application of molecular dynamics to an understanding of the microscopic physics underlying the transport properties of simple fluids.

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Monte Carlo Simulations,ds and solids. In these notes, the Metropolis sampling scheme is introduced as a special case of importance sampling. The choice of the optimum trial move is discussed, as are the problems encountered when sampling orientational and internal degrees of freedom. After introducing the MC method as a t

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光滑

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The Method of Constraints: Application to a Simple N-Alkane Model,ough rigid bonds. The model considers explicitly the CCC bendings and the torsional vibrations around the CC bonds. Such alkane model, representative of most models used in chain molecules molecular dynamics simulations, helps us to illustrate the method of constraints presented otherwise in its gen

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Molecular Dynamics of Chain Molecules,set of interaction potentials for such systems are discussed; the Hamiltonian for such systems involves two three and four-body intramolecular terms which define the flexibility of the molecule and although one or more of these can, if necessary, be eliminated by using constraints ultimately the cho

FILTH

Computer Modelling of Oxide Surfaces and Interfaces,mputer simulation techniques. The wide range of applications of these methods on surfaces and grain boundaries has recently been reviewed by Mackrodt [1]. Much of this work has been confined to the cubic rocksalt oxides MgO, CaO and NiO [2,3], and only recently has been extended to more complicated

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