Molecular simulation of methane hydrate growth confined into a silica pore

The growth of a methane hydrate seed within silica slit pore fixed width has been studied using All-Atom Molecular Dynamics (AA-MD). An AA force field used to describe the molecules solid substrate, with α-quartz crystalline structure. crystallisation hydrates in confined geometries is not well understood yet, and objective this work study inside molecular simulation. Both NVT NpT ensembles were AA-MD simulations analyse from an initial seed. Results showed that boundary conditions imposed by nanometric yielded structural defects, filling accessible space between walls. water which incorporated formed high density layer trapped walls crystallised hydrate. These results provide interesting insight into process geometries, resembling those found natural deposits.