Molecular Simulations of Gas Hydrates: Stability and Transport Properties

Abstract

At high pressures, mixtures of water and gas can form a crystalline compund called a gas hydrate. A considerable amount of methane hydrate exists at the sea floor and in permafrost regions. It is desirable to harvest this methane, either by dissociating the hydrate, or by replacing the methane with carbon dioxide. The latter option holds an advantage of elegance, as well as potentially leading to a reduced environmental impact on the hydrate’s surroundings. To perform the exchange in a timely manner, it is necessary to understand the microscopic mechanism of the gas exchange. This work presents molecular Monte Carlo simulations of gas hydrates, in which we study the stability of the hydrate, and the transport of gas molecules in the bulk of the hydrate.