Molecular Simulation Study on the Microscopic Structure and Mechanical Property of Defect-Containing sI Methane Hydrate

SY Cai and QZ Tang and S Tian and YY Lu and XC Gao, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 20, 2305 (2019).

DOI: 10.3390/ijms20092305

The study of changes in the related mechanical property and microscopic structure of methane hydrate during the decomposition process are of vital significance to its exploitation and comprehensive utilization. This paper had employed the molecular dynamics (MD) method to investigate the influence of defects on the microscopic structure and mechanical property of the sI methane hydrate system, and to discover the mechanical property for the defect-containing hydrate system to maintain its brittle materials. Moreover, the stress-strain curve of each system was analyzed, and it was discovered that the presence of certain defects in the methane hydrate could promote its mechanical property; however, the system mechanical property would be reduced when the defects had reached a certain degree (particle deletion rate of 9.02% in this study). Besides, the microscopic structures of the sI methane hydrate before and after failure were analyzed using the F3 order parameter value method, and it was found that the F3 order parameters near the crack would be subject to great fluctuations at the time of failure of the hydrate structure. The phenomenon and conclusions drawn in this study provide a basis for the study of the microscopic structure and mechanical characteristics of methane hydrate.

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