On the thermodynamic stability of hydrogen clathrate hydrates
作者： Keisuke Katsumasa , Kenichiro Koga , Hideki Tanaka
DOI: 10.1063/1.2751168
关键词: Volume (thermodynamics) 、 Hydrogen clathrate 、 Monte Carlo method 、 Hydrate 、 Hydrostatic pressure 、 Molecule 、 Hydrogen 、 Chemistry 、 Clathrate hydrate 、 Thermodynamics
摘要: The cage occupancy of hydrogen clathrate hydrate has been examined by grand canonical Monte Carlo (GCMC) simulations for wide ranges temperature and pressure. are carried out with a fixed number water molecules chemical potential the guest species so that can be created or annihilated in clathrate. Two types GCMC performed; one volume is other it allowed to adjust itself under preset pressure as take account compression hydrostatic expansion due multiple occupancy. It found smaller structure II practically incapable accommodating more than single molecule even at pressures high 500 MPa, which agrees recent experimental investigations. larger encapsulate most 4 molecules, but its dependent significantly on hydrogen.
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