Effect of ZIF-8 on the formation of methane hydrates by molecular dynamics

Abstract

The formation of gas hydrates near porous materials is believed to have two main advantages, the porous surface increases the contact between water and gas increasing the conversion of gas to hydrate or the surface chemistry can induce faster hydrate growth or stop it by decreasing the methane concentration in the aqueous phase. The main objective of this work was to analyze by means of Molecular Dynamics simulations the type of effect caused by the presence of the metal organic framework (MOF) zeolitic imidazolate framework-8 (ZIF-8) on the formation of methane hydrates. Among the main findings it was observed that in the simulation time analyzed there is an adsorption of both water and methane in the porous phase and that both the already formed gas hydrate and the ZIF-8 surface compete to attract methane, finally under the simulated conditions the effect of the porous surface is not significant, and a considerable growth of gas hydrate was not observed.