Lawrence Livermore National Laboratory, P.O. Box 808 Livermore, California 94550, USA.
J Chem Phys. 2011 Feb 14;134(6):064504. doi: 10.1063/1.3549593.
We report on the use of first-principles molecular dynamics calculations to examine properties of liquid carbon dioxide in the pressure-temperature range of 0-1 TPa and 200-100 000 K. The computed equations of state points are used to predict a series of shock Hugoniots with initial starting conditions that are relevant to existing and ongoing shock-wave experiments. A comparison with published measurements up to 70 GPa shows excellent agreement. We find that the liquid undergoes a gradual phase transition along the Hugoniot and have characterized this transition based on changes in bonding and structural properties as well as the conductivity and reflectivity of the fluid.
我们报告了使用第一性原理分子动力学计算来研究 0-1 TPa 压力-温度范围内液态二氧化碳的性质。所计算的状态方程点被用于预测一系列具有初始起始条件的冲击 Hugoniot，这些条件与现有的和正在进行的冲击波实验相关。与已发表的测量结果在 70 GPa 以内的对比显示出极好的一致性。我们发现液体沿着 Hugoniot 经历了一个逐渐的相变，并基于键合和结构性质的变化以及流体的电导率和反射率来描述了这个相变。
