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An evaluation of the self-diffusion coefficient of liquid hydrogen via the generic van der Waals equation of state and modified free volume theory
Chemical Physics ( IF 2.0 ) Pub Date : 2020-08-28 , DOI: 10.1016/j.chemphys.2020.110952
H. Nagashima , S. Tsuda , T. Tokumasu

The modified free volume (MFV) theory was applied to evaluation of the self-diffusion coefficient of liquid hydrogen in which the nuclear quantum effect appears. The free volume of the hydrogen was defined via the generic van der Waals (GvdW) equation of state, which was derived based on the centroid path integral notation. The computational results of the self-diffusion coefficient were compared to those of the experimental data, centroid molecular dynamics (CMD) methods, and previous studies. This comparison revealed that the self-diffusion coefficient of liquid hydrogen computed by means of the MFV theory reproduces the experimental data with the same precision as CMD and previous studies. In conclusion, even though the MFV theory is a completely classical mechanism, the self-diffusion coefficient of a quantum liquid can be calculated on the basis of the MFV theory by treating the centroid as a representative of the quantum molecule.



中文翻译:

利用通用范德华状态方程和修正自由体积理论评估液态氢的自扩散系数

修正自由体积(MFV)理论被应用于评估出现核量子效应的液态氢的自扩散系数。氢的自由体积通过通用范德华(GvdW)状态方程定义,该方程基于质心路径积分表示法得出。将自扩散系数的计算结果与实验数据,质心分子动力学(CMD)方法和以前的研究进行了比较。这种比较表明,利用MFV理论计算出的液态氢的自扩散系数可再现与CMD和先前研究相同的实验数据。总之,即使MFV理论是一种完全经典的机制,

更新日期:2020-09-02
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