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Title: Entropic description of gas hydrate ice/liquid equilibrium via enhanced sampling of coexisting phases

Journal Article · · Physical Review Letters
 [1];  [2];  [1]
  1. Boston Univ., Boston, MA (United States)
  2. Broad Institute of Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Harvard Univ., Cambridge, MA (United States)
+ Show Author Affiliations

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
Citation Metrics:
Cited by: 8 works
Citation information provided by
Web of Science

References (25)

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  • Terada, Yayoi; Keyes, Thomas; Kim, Jaegil
  • 4TH INTERNATIONAL SYMPOSIUM ON SLOW DYNAMICS IN COMPLEX SYSTEMS: Keep Going Tohoku, AIP Conference Proceedings https://doi.org/10.1063/1.4794678
conference January 2013
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Cited By (1)

Simulation of fluid/gel phase equilibrium in lipid vesicles journal January 2019

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
97 MATHEMATICS AND COMPUTING
hydrates
phase transitions
computer simulation
algorithm design