Molecular Dynamics Simulation of the Three-Phase Equilibrium Line of CO 2 Hydrate with OPC Water Model

• Published in: ACS Omega
• Main Authors: Hao, Xiluo, Li, Chengfeng, Meng, Qingguo, Sun, Jianye, Huang, Li, Bu, Qingtao, Li, Congying
• Format: Report
• Language: English
• Published: AMER CHEMICAL SOC 2023
• Subjects: Chemistry; Multidisciplinary; METHANE HYDRATE; CARBON-DIOXIDE; PHASE-EQUILIBRIUM; GAS HYDRATE; NUCLEATION; GROWTH; ETHYLENE; Berthelot; Methane hydrate
• Online Access: http://ir.qdio.ac.cn/handle/337002/181546; http://ir.qdio.ac.cn/handle/337002/181547; https://doi.org/10.1021/acsomega.3c05673

The three-phase coexistence line of the CO2 hydrate was determined using molecular dynamics (MD) simulations. By using the classical and modified Lorentz-Berthelot (LB) parameters, the simulations were carried out at 10 different pressures from 3 to 500 MPa. For the OPC water model, simulations with...