The Formation of CH4 Hydrate in the Slit Nanopore of the Mesoporous MCM-41 by Molecular Dynamics Simulation

Methane storage in water-bearing porous media is a new type of methane storage method with high reserves and mild storage conditions. However, the molecular mechanism of aqueous methane storage in porous media is still unclear. In this paper, molecular dynamics simulation (MD) was used to study the growth process of hydrate on the surface and in the channels of mesoporous molecular sieve MCM-41. Its microstructure, growth process and density distribution were analyzed. The results show that water molecules grow preferentially outside the pore, and hydrate continues to grow along the pore center after saturation. The density of methane molecules fluctuates during hydrate growth. When hydrate growth is complete, the density distribution of methane tends to be average. The results are expected to explain the microscopic mechanism of hydrate formation in porous materials with mesoporous pores.