A Molecular Dynamics Study of P ρ T-Diagram of Sub- and Supercritical Water Using a Polarizable Potential Model

Abstract

Molecular dynamics calculations of water have been done successfully over a wide PρT-range using a polarizable potential model. Gas-liquid coexistence curve evaluated by Maxwell equal area rule and, estimated, the critical point showed little improvement compared with even fixed-charge models. However, when the calculated and experimental structures were compared at the same thermodynamic state reduced by the critical point, the polarizable model presented a better prediction than the fixed-charge models. © 1998, The Japan Society of High Pressure Science and Technology. All rights reserved.