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采用分子动力学模拟平台(ME),计算了H型水合物的性质及结构参数,并通过分析水合物晶体的最终构像、径向分布函数、均方位移、扩散系数、模拟体系势能等微观特征参数,考察了温度对H型水合物晶体结构稳定性的影响。模拟结果表明,随温度的升高,H型水合物的稳定性降低,笼型结构有分解之趋势。
Molecular dynamics simulation platform (ME) was used to calculate the properties and structural parameters of H-hydrate. The final conformation, radial distribution function, mean square displacement, diffusion coefficient and potential energy of the hydrate crystal were analyzed. The influence of temperature on the crystal structure stability of H-hydrate was investigated. The simulation results show that with the increase of temperature, the stability of H-hydrate decreases and the cage structure has the tendency to decompose.