Computer simulation of simple and complex atomistic fluids by nonequilibrium molecular dynamics techniques

Nonequilibrium molecular dynamics (NEMD) is introduced. Examples are presented to show how thermodynamic and transport properties of simple and complex fluids under a variety of flow fields are calculated. Its usefulness as a predictive tool is demonstrated by applications that throw into question standard constitutive equations used in computational fluid dynamics calculations. Its promise as a tool for the rational design of new polymer materials is briefly discussed. (C) 2001 Elsevier Science B.V. All rights reserved.