An examination of the validity of nonequilibrium molecular-dynamics simulation algorithms for arbitrary steady-state flows.
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.
Edwards
Brian J
BJ
Department of Chemical Engineering, University of Tennessee, Knoxville 37996, USA. bjedwards@chem.engr.utk.edu
Baig
Chunggi
C
Keffer
David J
DJ