The performance of OPC water model in prediction of the phase equilibria of methane hydrate

• Published in: The Journal of Chemical Physics
• Main Authors: Hao, Xiluo, Li, Chengfeng, Liu, Changling, Meng, Qingguo, Sun, Jianye
• Other Authors: National Natural Science Foundation of China
• Format: Article in Journal/Newspaper
• Language: English
• Published: AIP Publishing 2022
• Subjects: Berthelot; Methane hydrate
• Online Access: http://dx.doi.org/10.1063/5.0093659; https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0093659/16546221/014504_1_online.pdf

Molecular dynamics (MD) simulations were performed to determine the three-phase coexistence line of sI methane hydrates. The MD simulations were carried out at four different pressures (4, 10, 40, and 100 MPa) by using the direct phase coexistence method. In current simulations, water was described...