Bezkrovniy V, Filinov V S, Kremp D, Bonitz M, Schlanges M, Kraeft W D, Levashov P R, Fortov V E
Institut für Physik, Ernst-Moritz-Arndt-Universität Greifswald, Domstrasse 10a, D-17487, Greifswald, Germany.
Phys Rev E Stat Nonlin Soft Matter Phys. 2004 Nov;70(5 Pt 2):057401. doi: 10.1103/PhysRevE.70.057401. Epub 2004 Nov 18.
We propose a theoretical Hugoniot relation obtained by combining results for the equation of state from the direct path integral Monte Carlo technique (DPIMC) and those from reaction ensemble Monte Carlo (REMC) simulations. The main idea of this proposal is based on the fact that the DPMIC technique provides first-principle results for a wide range of densities and temperatures including the region of partially ionized plasmas. On the other hand, for lower temperatures where the formation of molecules becomes dominant, DPIMC simulations become cumbersome and inefficient. For this region it is possible to use accurate REMC simulations where bound states (molecules) are treated on the Born-Oppenheimer level. The remaining interaction is then reduced to the scattering between neutral particles which is reliably treated classically by applying effective potentials. The resulting Hugoniot is located between the experimental values of Knudson et al. [Phys. Rev. Lett. 87, 225501 (2001)] and Collins et al. [Science 281, 1178 (1998)].
我们提出了一种理论上的雨贡纽关系,它是通过将直接路径积分蒙特卡罗技术(DPIMC)得到的状态方程结果与反应系综蒙特卡罗(REMC)模拟结果相结合而获得的。该提议的主要思想基于这样一个事实,即DPMIC技术为包括部分电离等离子体区域在内的广泛密度和温度范围提供了第一性原理结果。另一方面,对于分子形成占主导的较低温度,DPIMC模拟变得繁琐且效率低下。对于该区域,可以使用精确的REMC模拟,其中束缚态(分子)在玻恩-奥本海默水平上进行处理。然后,剩余的相互作用被简化为中性粒子之间的散射,通过应用有效势可以可靠地用经典方法处理。所得的雨贡纽曲线位于Knudson等人[《物理评论快报》87, 225501 (2001)]和Collins等人[《科学》281, 1178 (1998)]的实验值之间。