Molecular simulation: a view from the bond

Abstract

The last fifty years have seen a rapid development of the molecular dynamics method for the simulation of condensed phases. The method is used to test the accuracy of effective intermolecular potentials, to validate approximate statistical mechanical theories and to explore systems at conditions and with a level of detail which would be hard to achieve by conventional experiment. In combination with data visualisation techniques, the method acts as a powerful microscope to study structure and dynamics at the molecular level. The rapid progress in the field can be attributed to the ingenuity of its practitioners in developing new algorithms and in studying imaginative applications and to the striking increases in computing speed and memory over the period.

We review the development of the technique and illustrate its use by considering three problems: the calculation of the surface tension of water; the structure of an alkyl cyanobiphenyl layer on graphite; and the testing of the wall-PRISM equation of polymer adsorption. Finally, we consider the future of these simulation methods.