TY - JOUR
T1 - An evaluation of the self-diffusion coefficient of liquid hydrogen via the generic van der Waals equation of state and modified free volume theory
AU - Nagashima, H.
AU - Tsuda, S.
AU - Tokumasu, T.
N1 - Funding Information:
A part of this work was supported by JSPS KAKENHI Grant Number16K18032, 19H02349 (Principal investigator: Prof. Nobuyuki Tsuboi), and the Collaborative Research Project of the Institute of Fluid Science, Tohoku University. A part of this simulation was performed on the Super Computer of the Institute of Fluid Science.
Funding Information:
A part of this work was supported by JSPS KAKENHI Grant Number16K18032, 19H02349 (Principal investigator: Prof. Nobuyuki Tsuboi), and the Collaborative Research Project of the Institute of Fluid Science, Tohoku University. A part of this simulation was performed on the Super Computer of the Institute of Fluid Science.
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/11/1
Y1 - 2020/11/1
N2 - 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.
AB - 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.
KW - Diffusion coefficient
KW - Liquid hydrogen
KW - Modified free volume theory
KW - Quantum effect
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U2 - 10.1016/j.chemphys.2020.110952
DO - 10.1016/j.chemphys.2020.110952
M3 - Article
AN - SCOPUS:85090041632
SN - 0301-0104
VL - 539
JO - Chemical Physics
JF - Chemical Physics
M1 - 110952
ER -