Prediction of the CO2 Hydrate Phase Equilibria by Molecular Dynamic Simulation

Gas hydrates are crystalline, nonstoichiometric inclusion compounds formed under high pressure and at moderately low temperatures. Their structure consists of a three dimensional framework of hydrogenbonded water molecules which can incorporate a number of relatively small “guest” molecules, such as CH4, CO2, H2S. In this work, we have estimated the three phase coexistence line (CO2 hydrate – liquid H2O – liquid CO2) in CO2 hydrates by using molecular dynamics simulations