The nucleation of gas hydrates near silica surfaces

Abstract

Understanding the nucleation and crystal growth of gas hydrates near mineral surfaces and in confinement are critical to the methane recovery from gas hydrate reservoirs. In this work, through molecular dynamics simulation studies, we present an exploration of the nucleation behavior of methane hydrates near model hydroxylated silica surfaces. Our simulation results indicate that the nucleation of methane hydrates can initiate from the silica surfaces despite of the structural mismatch of the two solid phases. A layer of intermediate half-cage structures was observed between the gas hydrate and silica surfaces, apparently helping to minimize the free energy penalty. These results have important implications to our understanding of the effects of solid surfaces on hydrate nucleation processes.