Unexpected Behavior of Helium as Guest Gas in sII Binary Hydrates

Abstract

We perform grand canonical Monte Carlo simulations for the sII He−THF binary hydrate and report for the first time the possibility for the large cavity (51264) to be occupied simultaneously by two different types of molecules (i.e., He, THF). The small cavities (512) are found to be capable of enclathrating up to three He molecules, a novel behavior, as well. The current findings have significant implications for the gas storage in hydrates with promoters.