Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 23, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4882650
Keywords
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Funding
- Direccion General de Investigacion (Spain) [FIS2012-31713]
- Comunidad Autonoma de Madrid through Program [MODELICO-CM/S2009ESP-1691]
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The configurational entropy of several H-disordered ice polymorphs is calculated by means of a thermodynamic integration along a path between a totally H-disordered state and one fulfilling the Bernal-Fowler ice rules. A Monte Carlo procedure based on a simple energy model is used, so that the employed thermodynamic path drives the system from high temperatures to the low-temperature limit. This method turns out to be precise enough to give reliable values for the configurational entropy s(th) of different ice phases in the thermodynamic limit (number of molecules N -> infinity). The precision of the method is checked for the ice model on a two-dimensional square lattice. Results for the configurational entropy are given for H-disordered arrangements on several polymorphs, including ices Ih, Ic, II, III, IV, V, VI, and XII. The highest and lowest entropy values correspond to ices VI and XII, respectively, with a difference of 3.3% between them. The dependence of the entropy on the ice structures has been rationalized by comparing it with structural parameters of the various polymorphs, such as the mean ring size. A particularly good correlation has been found between the configurational entropy and the connective constant derived from self-avoiding walks on the ice networks. (C) 2014 AIP Publishing LLC.
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