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Quantum simulation of the heat capacity of water

Wataru Shinoda^1,* and Motoyuki Shiga^2,†

¹Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1, Umezono, Tsukuba, Ibaraki 305-8568, Japan
²Center for Promotion of Computational Science and Engineering, Japan Atomic Energy Research Institute, 6-9-3, Higashi-Ueno, Taito-ku, Tokyo 110-0015, Japan

^*Electronic address: w.shinoda@aist.go.jp
^†Electronic address: shiga@koma.jaeri.go.jp

Phys. Rev. E 71, 041204 – Published 22 April, 2005

DOI: https://doi.org/10.1103/PhysRevE.71.041204

Abstract

Path integral molecular dynamics simulations have been carried out to evaluate heat capacities of water in gas, liquid, and solid phases. For convergence, a $100 − ps$ simulation run with a large path integral variable $(P \sim 128)$ was required even by using the double-centroid virial heat capacity estimator. For all states, the quantum corrections to the heat capacities are significantly large. The calculated heat capacities for vapor and ice $I_{h}$ agreed excellently with experimental data, while that for liquid was less than the experimental value by $\sim 20 %$ due to the limit of the SPC/F potential model.

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References (23)

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Quantum simulation of the heat capacity of water

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