Structure H clathrate unit cell coordinates and simulation of the structure H crystal interface

Pratt, Ronald M.; Dong-Hai Mei
March 1997
Journal of Chemical Physics;3/8/1997, Vol. 106 Issue 10, p4187
Academic Journal
Determines the Cartesian coordinates for the structure hydrogen clathrate unit cell to within five percent error. Replication of the cell to create a system amenable to molecular dynamics simulation; Tendency for the molecules in the liquid phase of the interfacial region to align themselves in an ordered, solid-like configuration.


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