A molecular dynamics study of model SI clathrate hydrates: the effect of guest size and guest-water interaction on decomposition kinetics

Physical Chemistry Chemical Physics : PCCP
Subhadip DasRajnish Kumar

Abstract

One of the options suggested for methane recovery from natural gas hydrates is molecular replacement of methane by suitable guests like CO2 and N2. This approach has been found to be feasible through many experimental and molecular dynamics simulation studies. However, the long term stability of the resultant hydrate needs to be evaluated; the decomposition rate of these hydrates is expected to depend on the interaction between these guest and water molecules. In this work, molecular dynamics simulation has been performed to illustrate the effect of guest molecules with different sizes and interaction strengths with water on structure I (SI) hydrate decomposition and hence the stability. The van der Waals interaction between water of hydrate cages and guest molecules is defined by Lennard Jones potential parameters. A wide range of parameter spaces has been scanned by changing the guest molecules in the SI hydrate, which acts as a model gas for occupying the small and large cages of the SI hydrate. All atomistic simulation results show that the stability of the hydrate is sensitive to the size and interaction of the guest molecules with hydrate water. The increase in the interaction of guest molecules with water stabilizes the ...Continue Reading

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Citations

Nov 21, 2015·Physical Chemistry Chemical Physics : PCCP·Takuma YagasakiHideki Tanaka
Dec 10, 2016·The Journal of Physical Chemistry. B·K S Sujith, C N Ramachandran
Aug 19, 2017·Physical Chemistry Chemical Physics : PCCP·Konstantin S Smirnov
Aug 27, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Xiaoliang SunDongsheng Bai

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