水高温高密度状态方程理论研究

Theoretical Study on Equation of State of Water at High Temperature and High Densities

1.
Laboratory for Shock Wave and Detonation Physics Research, Southwest Institute of Fluid Physics, Chengdu 610003, China;
2.
Institute of Applied Physics, Sichuan Union University, Chengdu 610065, China

摘要: 采用MCR方法计算由exp-6势描述的水分子作用体系的pVT状态方程。与MD数值模拟结果比较后发现，由于水分子间强烈的吸引作用有利于分子有序化过程的发生，在较高温度（2 000~4 000 K）条件下，水分子作用体系仍呈现出固态特征。该物相区内体系的热力学性质不能用MCR理论描述但MCR理论准确预言了水分子作用体系高温液相区pVT状态方程。
- 水 /
- pVT状态方程 /
- 吸引势
Abstract: MCR theory is applied to calculate the pVT equation of state of H2O molecules system by using a potential function of two molecules with exp-6 type formula. Comparisons with MD simulations show that states of the system may be at solid phase space in such high temperatures of 2 000～4 000 K because of strong attraction between molecules. In this phase area, its thermodynamic properties can not be treated by MCR theory. However, MCR accurately predicts the pVT equation of state of H2O molecules system in higher temperature liquid phase space.
- water /
- pVT equation of state /
- attractive potential