2A05 Molecular dynamics simulation for anisotropic liquids under constant hydrostatic pressure

Abstract

By introducing an anisotropic factor in the cell dynamics of constant pressure molecular dynamics simulations, we dramatically lessen the artifacts related to cell shapes and overcome the difficulties of simulating anisotropic molecules under hydrostatic pressure. The method is especially effective for anisotropic liquids, such as smectic liquid crystals and membranes, however can also be used for crystals and isotropic liquids as well. Crystal-Sm-N-isotropic phase transitions in systems of soft spherocylinders are observed.