Entropic description of gas hydrate ice/liquid equilibrium via enhanced sampling of coexisting phases
Journal Article
·
· Physical Review Letters
- Boston Univ., Boston, MA (United States)
- Broad Institute of Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Harvard Univ., Cambridge, MA (United States)
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 MD algorithm generates trajectories in a generalized NPT ensemble and equilibrates states of coexisting phases with a selectable enthalpy. Furthermore, 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.
- Research Organization:
- Boston Univ., MA (United States)
- Sponsoring Organization:
- USDOE
- Contributing Organization:
- Boston University Center for Computational Science
- Grant/Contract Number:
- SC0008810
- OSTI ID:
- 1247480
- Alternate ID(s):
- OSTI ID: 1181418
- Journal Information:
- Physical Review Letters, Vol. 114, Issue 17; ISSN 0031-9007
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 8 works
Citation information provided by
Web of Science
Web of Science
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