H型气体水合物稳定性的分子动力学模拟  

Molecular Dynamics Simulation on the Stability of Structure H Hydrates

作　　者：周生平[1] 祁影霞[1] 赵胜喜[1] 喻志广[1] 闫辉[1] 陈伟[1] 

机构地区：[1]上海理工大学能源与动力工程学院,上海200093

出　　处：《广州化工》2013年第2期28-30,共3页GuangZhou Chemical Industry

基　　金：上海市重点学科建设项目(S30503);上海市教育委员会科研创新项目(11YZ119)资助

摘　　要：采用分子动力学方法,模拟了晶穴占有和温度变化对H型气体水合物稳定性的影响。通过考察模拟过程中最终构象、径向分布函数等分子微观特征,分析晶穴占有和温度变化对H型水合物晶体结构稳定性的影响。模拟结果表明晶穴填充物对H型水合物晶体结构稳定性具有重要作用,而温度对其稳定性的影响则相对较小。The crystal stability of structure H hydrate was investigated using NVT molecular dynamics simulations for a number of different temperatures and cage occupancies.A series of different analysis were used to examine the microscopic molecular structure during the process of simulation,including snapshots of the final configurations,radial distribution functions,etc.The simulations results showed that the various cage structure of hydrate stability had an important role,while the impact of temperature on the stability was relatively small.

关 键 词：气体水合物 晶体结构 稳定性 分子动力学 

分 类 号：O621.2[理学—有机化学]