Configurational entropy of ice from thermodynamic integration
arXiv:1307.3950 · doi:10.1016/j.cplett.2013.03.010
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.
6 pages, 4 figures
References in corpus (4)
Cited by in corpus (12)
- Residual entropies for three-dimensional frustrated spin systems with tensor networks
- Configurational entropy of hydrogen-disordered ice polymorphs
- Polymer Glass-Formation in Variable Dimension
- The phase diagram of ice: a quasi-harmonic study based on a flexible water model
- Topological characterization of crystalline ice structures from coordination sequences
- Path-integral simulation of ice VII: Pressure and temperature effects
- Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations
- Calculation of the Residual Entropy of Ice Ih by Monte Carlo simulation with the Combination of the Replica-Exchange Wang-Landau algorithm and Multicanonical Replica-Exchange Method
- Exact Results for the Residual Entropy of Ice Hexagonal Monolayer
- Structural characterization of ice polymorphs from self-avoiding walks
- Residual Entropy of Ice: A Study Based on Transfer Matrices
- Equivalence of residual entropy of hexagonal and cubic ices from tensor network methods