Quantum simulation of the heat capacity of water

Wataru Shinoda, Motoyuki Shiga

Research output: Contribution to journalArticlepeer-review

34 Citations (Scopus)

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 ∼ 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 ∼20% due to the limit of the SPC/F potential model.

Original languageEnglish
Article number041204
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume71
Issue number4
DOIs
Publication statusPublished - Apr 2005
Externally publishedYes

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

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