Nonequilibrium molecular dynamics

This chapter provides an overview of nonequilibrium molecular dynamics (NEMD) with emphasis on synthetic NEMD algorithms and its applications. NEMD algorithms have been successful in extending the application of molecular dynamics (MD) to phenomena in which thermodynamic equilibrium does not occur. The most widely used NEMD algorithms are synthetic and their development parallels the extension of MD to different thermodynamic ensembles (Chapter 9). The application of NEMD to mixtures is continually increasing and providing theoretical insights into the behavior of real systems. It can be anticipated that NEMD algorithms will play an increasing role in the investigation of the rheological properties of large molecules.