Molecular dynamics simulation of structure H clathrate-hydrates of binary guest molecules

doi:10.1016/S1003-9953(10)60242-3

摘要/Abstract

摘要： 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.

关键词: structure H clathrate-hydrate, methane+large-molecule guest substance, molecular dynamics, stability, radial distribution function

Abstract: 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.

Key words: structure H clathrate-hydrate, methane+large-molecule guest substance, molecular dynamics, stability, radial distribution function

Hamid Erfan-Niya, Hamid Modarress* . Molecular dynamics simulation of structure H clathrate-hydrates of binary guest molecules [J]. 能源化学(英文), 2011, 20(6): 577-584.

Hamid Erfan-Niya, Hamid Modarress* . Molecular dynamics simulation of structure H clathrate-hydrates of binary guest molecules [J]. Journal of Energy Chemistry, 2011, 20(6): 577-584.

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