Abstract

Abstract A 368- water molecule structure I gas hydrate, encased by the number of helium (He) molecules ranging from two to twenty-two, are calculated by molecular dynamical simulations. The potential TIP4P (transferable intermolecular potentical with four sites) is used for water interactions and Lennard-Jones for He-He and He-water interactions. He molecules do not affect the water lattice and can stabilize the hydrate when their concentration is small. A trough signature of He encased is found at 80–90 meV in the phonon density of states. He molecules prefer to be more off-center in 51262 cages. Heavier isotope He are energetically favorable to be filled in cages.

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