Entropic Description of Gas Hydrate Ice-Liquid Equilibrium via Enhanced Sampling of Coexisting Phases.
Physical review letters
Authors | |
Abstract | Metastable β ice holds small guest molecules in stable gas hydrates, so its solid-liquid equilibrium is of interest. However, aqueous crystal-liquid transitions are very difficult to simulate. A new molecular dynamics algorithm generates trajectories in a generalized NPT ensemble and equilibrates states of coexisting phases with a selectable enthalpy. With replicas spanning the range between β ice and liquid water, we find the statistical temperature from the enthalpy histograms and characterize the transition by the entropy, introducing a general computational procedure for first-order transitions. |
Year of Publication | 2015
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Journal | Physical review letters
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Volume | 114
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Issue | 17
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Pages | 170601
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Date Published | 2015/05/01
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ISSN | 0031-9007
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URL | |
PubMed ID | 25978217
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