A Molecular Dynamics Study of P ρ T-Diagram of Sub- and Supercritical Water Using a Polarizable Potential Model
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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 filed-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.
- The Review of High Pressure Science and Technology
The Review of High Pressure Science and Technology 7, 1115-1117, 1998
The Japan Society of High Pressure Science and Technology