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Volume 13
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10.3390/app13010270
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Article

Microscopic Pair Potentials and the Physical Properties of the Condensed Phases of Parahydrogen

by
Jieru Hu
and
Massimo Boninsegni
*
Department of Physics, University of Alberta, Edmonton, AB T6G 2E1, Canada
*
Author to whom correspondence should be addressed.
Appl. Sci. 2023, 13(1), 270; https://doi.org/10.3390/app13010270
Submission received: 2 December 2022 / Revised: 19 December 2022 / Accepted: 20 December 2022 / Published: 26 December 2022
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Abstract

Equilibrium physical properties of the solid and liquid phases of parahydrogen, computed by first principle computer simulations, are compared for different choices of pair-wise, spherically symmetric intermolecular potentials. The most recent ab initio potential [Patkowski et al., J. Chem. Phys., 2008, 129, 094304], which has a stiffer repulsive core than the commonly used Silvera-Goldman, yields results for structural quantities in better agreement with the most recent experimental measurements, while possibly overestimating the kinetic energy per molecule by as much as 10%. Altogether, the comparison between theory and the available experimental evidence suggests that the potential of Patkowski et al. may be a better choice for simulations of condensed phases of parahydrogen at moderate pressure.
Keywords: Equations of state; Quantum Monte Carlo; hydrogen Equations of state; Quantum Monte Carlo; hydrogen

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MDPI and ACS Style

Hu, J.; Boninsegni, M. Microscopic Pair Potentials and the Physical Properties of the Condensed Phases of Parahydrogen. Appl. Sci. 2023, 13, 270. https://doi.org/10.3390/app13010270

AMA Style

Hu J, Boninsegni M. Microscopic Pair Potentials and the Physical Properties of the Condensed Phases of Parahydrogen. Applied Sciences. 2023; 13(1):270. https://doi.org/10.3390/app13010270

Chicago/Turabian Style

Hu, Jieru, and Massimo Boninsegni. 2023. "Microscopic Pair Potentials and the Physical Properties of the Condensed Phases of Parahydrogen" Applied Sciences 13, no. 1: 270. https://doi.org/10.3390/app13010270

APA Style

Hu, J., & Boninsegni, M. (2023). Microscopic Pair Potentials and the Physical Properties of the Condensed Phases of Parahydrogen. Applied Sciences, 13(1), 270. https://doi.org/10.3390/app13010270

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