Hydrogen and Deuterium Molecular Escape from Clathrate Hydrates: "Leaky" Microsecond-Molecular-Dynamics Predictions.

ABSTRACT: It is predicted herewith that the leakage of both hydrogen (H₂) and deuterium (D₂) from sII clathrate hydrates, borne of guest chemical-potential equalization driving enhanced nonequilibrium intercage hopping, should be observable experimentally. To this end, we have designed simulations to realize and study this process by microsecond molecular dynamics within the temperature range of 150-180 K-for which the hydrate lattice was found to be stable. In this pursuit, we considered initial large-cage (5¹²6⁴) guest occupancies of 1-4, with single occupation of 5¹² cavities. Examining transient, nonequilibrium intercage hopping, we present a lattice-escape activation energy for the four nominal large-cage occupancies (1-4), by fitting to th

SUBMITTER: Krishnan Y 

PROVIDER: S-EPMC8279647 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature