Document Type
Article
Publication Date
2005
Abstract
Nonlinear-response theory of nonequilibrium molecular-dynamics simulation algorithms is considered under the imposition of an arbitrary steady-state flow field. It is demonstrated that the SLLOD and DOLLS algorithms cannot be used for general flows, although the SLLOD algorithm is rigorous for planar Couette flow. Following the same procedure used to establish SLLOD as the valid algorithm for planar Couette flow [ D. J. Evans and E. P. Morriss, Phys. Rev. A 30, 1528 (1984) ], it is demonstrated that the p-SLLOD algorithm is valid for arbitrary flows and produces the correct nonlinear response of the viscous pressure tensor.
Recommended Citation
Brian J. Edwards, Chunggi Baig, and David J. Keffer, J. (2005). An examination of the validity of nonequilibrium molecular-dynamics simulation algorithms for arbitrary steady-state flows. Chem. Phys. 123 DOI:10.1063/1.2035079
Comments
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