An evaluation of the self-diffusion coefficient of liquid hydrogen via the generic van der Waals equation of state and modified free volume theory

H. Nagashima, S. Tsuda, T. Tokumasu

研究成果: Contribution to journalArticle査読

抄録

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.

本文言語英語
論文番号110952
ジャーナルChemical Physics
539
DOI
出版ステータス出版済み - 11 1 2020

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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