Thermal decomposition and diffusion of methane in clathrate hydrates from quantum mechanics simulations.

Clathrate hydrates are ice-like crystalline substances in which small gas molecules are trapped inside the polyhedral cavities of water molecules. They are of great importance in both scientific research and the petroleum industry because of their applications in modern energy and environmental technologies. To achieve an atomistic-level understanding of the diffusion and decomposition of trapped molecules in clathrate hydrate, we used methane hydrates (MHs) as the prototype system and examined the methane diffusion and decomposition mechanism by employing quantum mechanics (QM) and quantum mechanics molecular dynamics (QMD) simulations.