Mechanistic and Kinetic Study of CO-CH Exchange Process in Methane Hydrates Using Molecular Dynamics Simulation

Zhang, Kaiyi (University of Houston) | Qin, Guan (University of Houston)

OnePetro 

Abstract

CO2 exchange method is one of the extraction techniques that is under development for the production of methane from gas hydrate resources, and the mechanisms and kinetics of the CO2-CH4 exchange process still remain unclear. We model this process with molecular dynamics (MD) simulation to reveal the reaction mechanism, find the optimal operating condition and enhance the conversion rate. The simulations are carried out at three different temperatures to study the impact of temperature on the exchange rate and the kinetics. The production runs are carried out at microsecond level in the NPT ensemble with pressure held at 5 MPa. The simulation results and the associated analysis show that at the investigated conditions, the CO2-CH4 exchange process involves a direct swap of the guest molecules without complete breakage of the water cages. Also, temperature has a significant impact on the kinetics of the process that the increase of temperature from 250K to 270K accelerates the procedure by at least 1.5 times. The reactions mainly occur at the hydrate surface, so that it is critical to enhance the penetration of CO2 into hydrate structures for large scale application of the CO2-CH4 exchange method.