Molecular dynamics simulation of sI methane hydrate under compression and tension

• Published in: Open Chemistry
• Main Authors: Wang, Qiang, Tang, Qizhong, Tian, Sen
• Format: Article in Journal/Newspaper
• Language: English
• Published: Sciendo 2020
• Subjects: Hydrate deformation; Methane hydrate; Molecular dynamics; Molecular simulation; 1600 Chemistry; 2505 Materials Chemistry
• Online Access: https://espace.library.uq.edu.au/view/UQ:90be1f2

Molecular dynamics (MD) analysis of methane hydrate is important for the application of methane hydrate technology. This study investigated the microstructure changes of sI methane hydrate and the laws of stress-strain evolution under the condition of compression and tension by using MD simulation. This study further explored the mechanical property and stability of sI methane hydrate under different stress states. Results showed that tensile and compressive failures produced an obvious size effect under a certain condition. At low temperature and high pressure, most of the clathrate hydrate maintained a stable structure in the tensile fracture process, during which only a small amount of unstable methane broke the structure, thereby, presenting a free-motion state. The methane hydrate cracked when the system reached the maximum stress in the loading process, in which the maximum compressive stress is larger than the tensile stress under the same experimental condition. This study provides a basis for understanding the microscopic stress characteristics of methane hydrate.