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

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.
 [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)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 114; Journal Issue: 17; Journal ID: ISSN 0031-9007
American Physical Society (APS)
Research Org:
Boston Univ., Boston, MA (United States)
Sponsoring Org:
Contributing Orgs:
Boston University Center for Computational Science
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING hydrates; phase transitions; computer simulation; algorithm design