Molecular dynamics simulations of methane hydrate decomposition.
Molecular dynamics simulations have been carried out to study decomposition of methane hydrate at different cage occupancies. The decomposition rate is found to depend sensitively on the hydration number. The rate of the destruction of the cages displays Arrhenius behavior, consistent with an activated mechanism. During the simulations, reversible formation of partial water cages around methane molecules in the liquid was observed at the interface at temperatures above the computed hydrate decomposition temperature.
Myshakin
Evgeniy M
EM
National Energy Technology Laboratory, U.S. Department of Energy, P.O. Box 10940, Pittsburgh, Pennsylvania 15236, USA. evgeniy.myshakin@netl.doe.gov
Jiang
Hao
H
Warzinski
Robert P
RP
Jordan
Kenneth D
KD