title: Residual entropy of ice III from Monte Carlo simulation.
abstract: We calculated the residual entropy of ice III as a function of the occupation probabilities of hydrogen positions α and β assuming equal energies of all configurations. To do this, a discrete ice model with Bjerrum defect energy penalty and harmonic terms to constrain the occupation probabilities was simulated by the Metropolis Monte Carlo method for a range of temperatures and sizes followed by thermodynamic integration and extrapolation to N = ∞. Similarly as for other ices, the residual entropies are slightly higher than the mean-field (no-loop) approximation. However, the corrections caused by fluctuation of energies of ice samples calculated using molecular models of water are too large for accurate determination of the chemical potential and phase equilibria.
authors.affiliation: Department of Physical Chemistry, University of Chemistry and Technology, 166 28 Prague 6, Czech Republic.
authors.forename: Jiří
authors.initials: J
authors.lastname: Kolafa