Molecular Dynamics Simulations

Details Molecular Dynamics Simulations Molecular Dynamics Simulations

2003-08-07

arxiv.org/abs/cond-mat/0308148v1

Physics

Condensed Matter

Disordered Systems and Neural Networks

38 pages, 11 figures, to appear in J. Phys.: Condens. Matter

Scientific paper

10.1088/0953-8984/16/5/006

A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is discussed, and the basic MD algorithms are described. The sampling of intensive variables (temperature T, pressure p) in runs carried out in the microcanonical (NVE) ensemble (N= particle number, V = volume, E = energy) is discussed, as well as the realization of other ensembles (e.g. the NVT ensemble). For a typical application example, molten SiO2, the estimation of various transport coefficients (self-diffusion constants, viscosity, thermal conductivity) is discussed. As an example of Non-Equilibrium Molecular Dynamics (NEMD), a study of a glass-forming polymer melt under shear is mentioned.

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