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Article overview
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Molecular Dynamics Simulations | | Kurt Binder
; Jurgen Horbach
; Walter Kob
; Wolfgang Paul
; Fathollah Varnik
; | | Date: |
7 Aug 2003 | | Subject: | Disordered Systems and Neural Networks | cond-mat.dis-nn | | Affiliation: | Institute of Physics Mainz), Jurgen Horbach (Institute of Physics Mainz), Walter Kob (Laboratoire des Verres Montpellier), Wolfgang Paul (Institute of Physics Mainz), and Fathollah Varnik (CECAM Lyon | | Abstract: | 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. | | Source: | arXiv, cond-mat/0308148 | | Services: | Forum | Review | PDF | Favorites | |
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