Molecular dynamics （MD） simulations are performed to study the stability of structure H clathrate-hydrates of methane＋large-molecule guest substance （LMGS） at temperatures of 270, 273, 278 and 280 K under canonic...Molecular dynamics （MD） simulations are performed to study the stability of structure H clathrate-hydrates of methane＋large-molecule guest substance （LMGS） at temperatures of 270, 273, 278 and 280 K under canonical （NVT-） ensemble condition in a 3×3×3 structure H unit cell replica with 918 TIP4P water molecules. The studied LMGS are 2-methylbutane （2-MB）, 2,3-dimethylbutane （2,3-DMB）, neohexane （NH）, methylcyclohexane （MCH）, adamantane and tert-butyl methyl ether （TBME）. In the process of MD simulation, achieving equilibrium of the studied system is recognized by stability in calculated pressure for NVT-ensemble. So, for the accuracy of MD simulations, the obtained pressures are compared with the experimental phase diagrams. Therefore, the obtained equilibrium pressures by MD simulations are presented for studying the structure H clathrate-hydrates. The results show that the calculated temperature and pressure conditions by MD simulations are consistent with the experimental phase diagrams. Also, the radial distribution functions （RDFs） of host-host, host-guest and guest-guest molecules are used to analysis the characteristic configurations of the structure H clathrate-hydrate.展开更多
文摘Molecular dynamics （MD） simulations are performed to study the stability of structure H clathrate-hydrates of methane＋large-molecule guest substance （LMGS） at temperatures of 270, 273, 278 and 280 K under canonical （NVT-） ensemble condition in a 3×3×3 structure H unit cell replica with 918 TIP4P water molecules. The studied LMGS are 2-methylbutane （2-MB）, 2,3-dimethylbutane （2,3-DMB）, neohexane （NH）, methylcyclohexane （MCH）, adamantane and tert-butyl methyl ether （TBME）. In the process of MD simulation, achieving equilibrium of the studied system is recognized by stability in calculated pressure for NVT-ensemble. So, for the accuracy of MD simulations, the obtained pressures are compared with the experimental phase diagrams. Therefore, the obtained equilibrium pressures by MD simulations are presented for studying the structure H clathrate-hydrates. The results show that the calculated temperature and pressure conditions by MD simulations are consistent with the experimental phase diagrams. Also, the radial distribution functions （RDFs） of host-host, host-guest and guest-guest molecules are used to analysis the characteristic configurations of the structure H clathrate-hydrate.
