Quantum Simulation of the Heat Capacity of Water

Wataru Shinoda and Motoyuki Shiga

Phys. Rev. E 71 041204 (2005)

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 Ih 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.

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