Monte Carlo Approach to Structure and Thermodynamic Property of CO_2 Hydrate

Monte Carlo simulations have been carried out for the clathrate hydrate of CO_2 hydrates. In this study, we investigate the structure and statistical thermodynamic property of CO_2 hydrates at temperatures ranging from 150 to 288 [K] and at a pressure of up to 50 [MPa] under constant temperature and pressure conditions. We have found that the hydrate structure can be maintained at approximately 283 [K]. The thermodynamic property of density reflects the cage occupancy of the guest molecules and enthalpy increases with increasing temperature. Through our MC simulations, we also clarified hydrate and nonhydrate dividing lines by comparing them with other researchers' experimental results.