Unexpected Behavior of Helium as Guest Gas in sII Binary Hydrates

NIKOLAOS I. PAPADIMITRIOU; IOANNIS N. TSIMPANOGIANNIS; ATHANASSIOS K. STUBOS; ANGEL MARTIN; LAURA J. ROVETTO; COR J. PETERS

The Journal of Physical Chemistry Letters

American Chemical Society

Año: 2010 vol. 1 p. 1014 - 1017

1948-7185

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