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- W1966285306 abstract "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." @default.
- W1966285306 created "2016-06-24" @default.
- W1966285306 creator A5011184020 @default.
- W1966285306 creator A5041947129 @default.
- W1966285306 date "2011-11-01" @default.
- W1966285306 modified "2023-09-26" @default.
- W1966285306 title "Molecular dynamics simulation of structure H clathrate-hydrates of binary guest molecules" @default.
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- W1966285306 doi "https://doi.org/10.1016/s1003-9953(10)60242-3" @default.
- W1966285306 hasPublicationYear "2011" @default.
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