2A05 異方性液体の静水圧分子動力学シミュレーション(物理・物性)

抄録

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.