Methane hydrates and their HF doped analogues

•In this study no encapsulation of methane molecule is found in 51262 and HF51262.•HF doping may be thermodynamically feasible for CH4@512 and CH4@51268.•HF doping causes no structural change in CH4@512 and CH4@435663.

A computational study is carried out to simulate methane hydrates as well as to know the effect of HF doping on their stability and structure. By using ab initio molecular dynamics simulation interaction of methane with HF doped clathrate hydrates is studied. The total energy profiles present insights into the stability and structure of methane hydrates. The HF doping increases the stability of the methane hydrates without any distortion of the cage when methane is encapsulated in 512 cages.

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