French Martin, Redmer Ronald
Institut für Physik, Universität Rostock, D-18051 Rostock, Germany.
J Phys Condens Matter. 2009 Sep 16;21(37):375101. doi: 10.1088/0953-8984/21/37/375101. Epub 2009 Aug 11.
We present a simple model which estimates the influence of quantum effects from molecular vibrations on the equation of state of water under high pressures and temperatures. This model is combined with an ab initio equation of state of water generated by quantum molecular dynamics (QMD) simulations employing density functional theory for the electrons and a classical algorithm for the ions. We calculate the specific heat capacity as well as the principal Hugoniot curve, especially the Hugoniot temperature, in accordance with experiments.
我们提出了一个简单的模型，该模型可估算分子振动的量子效应在高温高压下对水的状态方程的影响。此模型与通过量子分子动力学（QMD）模拟生成的水的从头算状态方程相结合，该模拟对电子采用密度泛函理论，对离子采用经典算法。我们根据实验计算了比热容以及主雨贡纽曲线，特别是雨贡纽温度。
