TY - JOUR
T1 - Phase behavior of different forms of ice filled with hydrogen molecules
AU - Hakim, Lukman
AU - Koga, Kenichiro
AU - Tanaka, Hideki
PY - 2010/3/16
Y1 - 2010/3/16
N2 - A hybrid grand-canonical Monte Carlo simulation has been performed to investigate the hydrogen hydrate compounds in which hydrogen molecules are stored in ice II and ice Ic. A simple theoretical model, which can reproduce the simulation results, provides the phase diagrams of the two-component system in the pressure-composition plane. Stability enhancement of the two ice forms by hydrogen is quantified by the chemical potential calculation of water. The phase transitions among various phases including the two hydrogen hydrates are predicted as functions of pressure, hydrogen occupancy, and temperature.
AB - A hybrid grand-canonical Monte Carlo simulation has been performed to investigate the hydrogen hydrate compounds in which hydrogen molecules are stored in ice II and ice Ic. A simple theoretical model, which can reproduce the simulation results, provides the phase diagrams of the two-component system in the pressure-composition plane. Stability enhancement of the two ice forms by hydrogen is quantified by the chemical potential calculation of water. The phase transitions among various phases including the two hydrogen hydrates are predicted as functions of pressure, hydrogen occupancy, and temperature.
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U2 - 10.1103/PhysRevLett.104.115701
DO - 10.1103/PhysRevLett.104.115701
M3 - Article
AN - SCOPUS:77949563510
SN - 0031-9007
VL - 104
JO - Physical Review Letters
JF - Physical Review Letters
IS - 11
M1 - 115701
ER -