Decomposition dynamics of dodecahedron and tetrakaidecahedron structures in methane hydrate by molecular simulations

• Published in: Asia-Pacific Journal of Chemical Engineering
• Main Authors: Li, Jia, Liang, Zhenju, Wang, Zhaoliang, Meng, Guangfan
• Other Authors: Fundamental Research Funds for the Central Universities, National Natural Science Foundation of China
• Format: Article in Journal/Newspaper
• Language: English
• Published: Wiley 2020
• Subjects: Methane hydrate
• Online Access: http://dx.doi.org/10.1002/apj.2412; https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fapj.2412; https://onlinelibrary.wiley.com/doi/pdf/10.1002/apj.2412; https://onlinelibrary.wiley.com/doi/full-xml/10.1002/apj.2412

Abstract The decomposition of dodecahedron and tetrakaidecahedron in methane hydrate is studied by molecular dynamics simulation. For each single cage‐like structure, the decomposition is divided into three stages according to the different characteristics in each stage. The interaction from each part of the system to the single cage‐like structure is analyzed. The feature of hydrogen bond and the transformation in vibration density of states of oxygen during decomposition are investigated. The influences of heat flow disturbance and different initial temperature are estimated. The results show that for two different size structures, the time required by each stage is different. However, the percentage of residual hydrogen bond basically keeps the same. When decomposing, the total interaction energy to the cage‐like structure increases and the vibration density of states of oxygen in cage‐like structure converts more similar to that in liquid water. It suggests that heat flow disturbances and higher initial temperature may exacerbate the decomposition of single cage‐like structure.