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arXiv · 1307.3950

Configurational entropy of ice from thermodynamic integration

Carlos P. Herrero·Rafael Ramirez
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Abstract

The configurational entropy of ice is calculated by thermodynamic integration from high to low temperatures. We use Monte Carlo simulations with a simple energy model which reproduces the Bernal-Fowler ice rules. This procedure is found to be precise enough to give reliable values for the residual entropy s_th of different ice phases in the thermodynamic limit. First, we check it for a two-dimensional ice model. Second, we calculate s_th for ice Ih, and compare our result with those previously given in the literature. Third, we obtain s_th for ice VI, for which we find a value clearly higher than for ice Ih.

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Carlos P. Herrero, Rafael Ramirez. 2013-07-15. Configurational entropy of ice from thermodynamic integration. https://doi.org/10.1016/j.cplett.2013.03.010

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