应用大规模第一性原理分子动力学数值模拟方法, 系统研究了氢及其同位素在极端条件下的分子解离规律及状态方程, 并给出了参数化的解函数拟合公式。结合分子、原子流体量子振动的一阶修正, 揭示了氢及其同位素的核量子效应, 解析获得了氢、氘分子在温稠密区域分子解离规律的差别。由第一性原理状态方程给出了雨贡纽曲线, 与气炮、化学炸药、磁驱动、高能激光等实验数据相符合, 并详细讨论了由核量子效应导致的氢、氘雨贡纽曲线的同位素效应。

Using quantum molecular dynamic simulations, we studied the molecular dissociation and the equations of states of hydrogen and its isotopes under extreme conditions, and provided fitting parameters. By introducing the first order quantum corrections to the molecular and atomic fluid motions, the isotopic nuclear effect was discussed, and the difference of the dissociation ratio between hydrogen and deuterium was found. The Hugoniot curve was obtained according to the first principle equations of states, and the results were accordant with gas gun, chemical explosive, Z-pinch, and high power laser experiments. The isotopic effects appeared in the Hugoniot data for hydrogen and deuterium were also shown and discussed.