RECENT DEVELOPMENTS IN NON-NEWTONIAN MOLECULAR-DYNAMICS

In just 25 years, nonequilibrium molecular dynamics (NEMD) has gone fr om a largely empirical molecular simulation methodology based on repro ducing planar Couette flow in brute force fashion to a fully developed subfield of molecular simulation, underpinned rigorously by linear an d nonlinear response theory, with prescriptions now available to simul ate synthetically, in thermodynamically homogeneous systems, all of th e transport properties measured experimentally (viscosity, self- and m utual diffusion coefficients, thermal conductivity, and Soret and Dufo r coefficients). Many of these developments were reviewed in the 1990 monograph by Evans and Morriss (Statistical Mechanics of Nonequilibriu m Liquids, Academic Press, New York, 1990). However, progress in this field has been very rapid since 1990, and this review describes some o f the major developments over the intervening period. These include ex tensions of the NEMD simple-fluid algorithms for viscosity and thermal conductivity to rigid nonspherical molecules, coupling of thermal con ductivity and mass diffusion in mixtures, calculation of transport pro perties (diffusion coefficient and thermal conductivity) in systems su bjected to nonlinear shear, application of NEMD to model liquid crysta l 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.