Molecular Dynamics Simulation of Methane Hydrate Decomposition in the Presence of Alcohol Additives

• Published in: ChemPhysChem
• Main Authors: Sun, Xiaoliang, Zhou, Guanggang, Zhu, Jianwei, Wu, Haicheng, Lu, Guiwu, Bai, Dongsheng
• Other Authors: National Natural Science Foundation of China
• Format: Article in Journal/Newspaper
• Language: English
• Published: Wiley 2019
• Subjects: Methane hydrate
• Online Access: http://dx.doi.org/10.1002/cphc.201900742; https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.201900742; https://onlinelibrary.wiley.com/doi/full-xml/10.1002/cphc.201900742

Abstract The decomposition process of methane hydrate in pure water and methanol aqueous solution was studied by molecular dynamics simulation. The effects of temperature and pressure on hydrate structure and decomposition rate are discussed. The results show that decreasing pressure and increasing temperature can significantly enhance the decomposition rate of hydrate. After adding a small amount of methanol molecules, bubbles with a diameter of about 2 nm are formed, and the methanol molecules are mainly distributed at the gas‐liquid interface, which greatly accelerates the decomposition rate and gas‐liquid separation efficiency. The radial distribution function and sequence parameter analysis show that the water molecules of the undecomposed hydrate with ordered ice‐like configuration at a temperature of 275 K evolve gradually into a long‐range disordered liquid structure in the dynamic relaxation process. It was found that at temperatures above 280 K and pressures between 10 atm and 100 atm, the pressure has no significant effect on hydrate decomposition rate, but when the pressure is reduced to 1 atm, the decomposition rate increases sharply. These findings provided a theoretical insight for the industrial exploitation of hydrates.