Document Type
Article
Publication Date
2006
Abstract
A validation of the p-SLLOD equations of motion for nonequilibrium molecular dynamics simulation under homogeneous steady-state flow is presented. We demonstrate that these equations generate the correct center-of-mass trajectory of the system, are completely compatible with (and derivable from) Hamiltonian dynamics, satisfy an appropriate energy balance, and require no fictitious external force to generate the required homogeneous flow. It is also shown that no rigorous derivation of the SLLOD equations exists to date.
Recommended Citation
B. J. Edwards, C. Baig, and D. J. Keffer, J. (2006). A validation of the p-SLLOD equations of motion for homogeneous steady-state flows. Chem. Phys. 124, DOI:10.1063/1.2192776
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Comments
Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.