(690e) Insight into the Hydrate Nucleation of Structure II Propane Hydrates from Molecular Simulation

Among the three main types of gas hydrate crystal structure, structure II (sII) hydrates are the most prevalent in oil and gas pipe line as propane and butane are commonly present, and these these molecules can only fit into the large cage of sII. While the nucleation of structure I hydrates has been been studied by a number of groups, there is still no insight into how sII hydrates forms, in particular when only a large guest, such as propane, is present to fill the large cages while leaving all the small cages empty. We performed molecular dynamic simulations for the nucleation of propane hydrates to capture the incipient cages of sII hydrates and to investigate the nucleation mechanism and crystallization process of sII hydrates. Results will be shown detailing the cages formed during the nucleation and the ordering leading to the crystalline structure.