Abstract
Methane hydrate, a promising green energy reservoir located at the seafloor, holds potential for mitigating environmental pollution. The current study uses Reaction Density Functional Theory (RxDFT) to calculate the diffusion energy of methane hydrate in aqueous solution as a function of temperature, pressure, and the confinement provided by graphene channels. Study of changes in activation energy and the fluctuations in solvent water molecule density around the solute molecules suggests that the methane diffusion increases with higher reaction temperatures and lower reaction pressure. Furthermore, the activation energy for methane diffusion peaks at a width of 32 Å in the graphene channel, reaching its maximum value of 40.95 kcal mol−1. This elucidates the intricate interactions between solvent molecules and hydrates, providing insights into the diffusion mechanism.
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