ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Molecular dynamics simulations

K. Binder, J. Horbach, W. Kob, W. Paul, F. Varnik.

Journal of Physics: Condensed Matter, 16, S429 -S453, (2004)

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, a study of a glass-forming polymer melt under shear is mentioned.

Keyword(s): supercooled polymer melt; monte-carlo-simulation; computer-simulation; spinodal decomposition; amorphous silica; glass-transition; shear viscosity; path-integrals; tempreature; scattering
DOI: 10.1088/0953-8984/16/5/006
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