基于温度对H型水合物稳定性影响的分子动力学模拟  

Molecular dynamics simulations of the effects of temperature on the H-type hydrate stability

作　　者：施军锞[1] 祁影霞[1] 周生平[1] 

机构地区：[1]上海理工大学,上海200093

出　　处：《计算机与应用化学》2013年第7期759-762,共4页Computers and Applied Chemistry

基　　金：上海市教育委员会科研创新项目(11YZ119)

摘　　要：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。The nature and structure parameters of type H hydrate was calculated by using the molecular dynamics theory, and the impact of temperature on the stability of the hydrate crystal structure of H-type was examined, through the analysis of the final conformation of the hydrate crystals, the radial distribution function, mean square displacement, diffusion coefficient, the simulation of potential energy and other microscopic characteristics of parameters. The simulation results showed that the stability of the H-type hydrate will be reduced and the cage structure will be broken down, when the temperature increases.

关 键 词：分子动力学 H型水合物 均方位移 扩散系数 

分 类 号：O641[理学—物理化学]