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采用分子动力学方法,模拟了晶穴占有率和温度变化对I型甲烷水合物晶体稳定性的影响。通过考察晶体破坏过程中最终构象、均方位移、扩散系数、径向分布函数等分子的动力学和结构性质的变化,分析了分子动力学模拟中晶体结构失稳的微观特征,并提出了判断甲烷水合物晶体结构失稳的依据,这对水合物形成和分解过程的研究具有重要的参考价值。
The molecular dynamics method was used to simulate the effect of crystal occupancy and temperature on the stability of type I methane hydrate crystal. The microscopic characteristics of crystal structure instability in molecular dynamics simulation are analyzed by examining the dynamics and structural properties of the final conformation, mean square displacement, diffusion coefficient and radial distribution function during the process of crystal destruction. Methane hydrate crystal structure instability basis, which hydrate formation and decomposition process has important reference value.