Kp. Travis et al., THERMOSTATS FOR MOLECULAR FLUIDS UNDERGOING SHEAR-FLOW - APPLICATION TO LIQUID CHLORINE, The Journal of chemical physics, 103(24), 1995, pp. 10638-10651
In this article we show that atomic thermostats which have been used i
n the past for nonequilibrium molecular dynamics (NEMD) simulations of
molecular fluids were incorrectly formulated. The error stems from an
incorrect assumption made about the form of the streaming angular vel
ocity. This assumption is incorrect even in the linear regime. One spu
rious effect of this atomic thermostat is the generation of a nonsymme
tric pressure tenser. We outline a general method, based on a variatio
nal principle, for calculating the position and orientation dependent
streaming velocity. Using this streaming velocity we develop an atomic
thermostat for molecular fluids which does not bias the positional or
orientational distribution functions for the fluid. The new atomic th
ermostat is validated in NEMD simulations of liquid chlorine undergoin
g planar Couette flow. (C) 1995 American Institute of Physics.