Computer simulation algorithms for molecules undergoing planar Couette flow: A nonequilibrium molecular dynamics study

Abstract

Results from extensive nonequilibrium molecular dynamics (NEMD) simulations are presented for liquid chlorine subject to planar Couette flow. Comparisons are made between the so-called atomic and molecular SLLOD algorithms [R. Edberg, G. P. Morriss, and D. J. Evans, J. Chem. Phys. 86, 4555 (1987)] with atomic and molecular thermostats, respectively. These two thermostats differ in the assumptions that are made regarding the streaming velocity. Both thermostats are responsible for the production of string phases characterized by a translational ordering at very high strain rates. In addition, the atomic thermostat is responsible for the existence of a nonvanishing antisymmetric stress and enhanced orientational ordering.