Recent developments in non-Newtonian molecular dynamics

In just 25 years, nonequilibrium molecular dynamics (NEMD) has gone from a largely empirical molecular simulation methodology based on reproducing planar Couette flow in brute force fashion to a fully developed subfield of molecular simulation, underpinned rigorously by linear and nonlinear response theory, with prescriptions now available to simulate synthetically, in thermodynamically homogeneous systems, all of the transport properties measured experimentally (viscosity, self- and mutual diffusion coefficients, thermal conductivity, and Soret and Dufor coefficients). Many of these developments were reviewed in the 1990 monograph by Evans and Morriss (Statistical Mechanics of Nonequilibrium Liquids, Academic Press, New York, 1990). However, progress in this field has been very rapid since 1990, and this review describes some of the major developments over the intervening period. These include extensions of the NEMD simple-fluid algorithms for viscosity and thermal conductivity to rigid nonspherical molecules, coupling of thermal conductivity and mass diffusion in mixtures, calculation of transport properties (diffusion coefficient and thermal conductivity) in systems subjected to nonlinear shear, application of NEMD to model liquid crystal systems, and the use of NEMD simulation to understand the nonlinear dynamics of nonequilibrium steady states. (C) 1998 Elsevier Science B.V. All rights reserved.