MOLECULAR DYNAMICS SIMULATION  ON STRUCTURE AND STABILITY  OF H TYPE GAS HYDRATE

Mei Donghai; Li Yigui; Lu Jiufang; Guo Tianmin(Department of Chemical Engineering

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MOLECULAR DYNAMICS SIMULATION ON STRUCTURE AND STABILITY OF H TYPE GAS HYDRATE

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- MOLECULAR DYNAMICS SIMULATION ON STRUCTURE AND STABILITY OF H TYPE GAS HYDRATE
- CIESC Journal Issue 6, (1998)
- 作者机构：
  
  清华大学化学工程系!北京100084,清华大学化学工程系!北京100084,清华大学化学工程系!北京100084,石油大学化工学部,北京,100083
- 作者简介：
- 基金信息：
- DOI：
  CLC： 643
- Online First：25 December 1998，
  
  Published：25 December 1998
- 稿件说明：
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Mei Donghai, Li Yigui, Lu Jiufang, et al. MOLECULAR DYNAMICS SIMULATION ON STRUCTURE AND STABILITY OF H TYPE GAS HYDRATE[J]. CIESC Journal, 1998, (6).
DOI：

Mei Donghai, Li Yigui, Lu Jiufang, et al. MOLECULAR DYNAMICS SIMULATION ON STRUCTURE AND STABILITY OF H TYPE GAS HYDRATE[J]. CIESC Journal, 1998, (6). DOI：

摘要

采用分子动力学模拟方法首次对H型气体水合物的晶体结构及稳定性进行了研究，得到H型气体水合物中各分子（原子）作用点之间的径向分布函数．在此基础上，通过计算水合物晶格上水分子的平动均方置换、取向均方置换以及取向自关联函数，考察了温度和客体分子对H型气体水合物结构稳定性的影响．结果表明：在水合物生成条件下，水合物晶体结构的稳定性依赖于晶体胞腔空穴中的客体分子；而对温度的变化则不太敏感．

Abstract

The crystal structure and stability of H type gas hydrate were studied by using molecular dynamics simulation method for the first time.Site-site pair radial distribution functions for H type gas hydrate were determined The influence of temperature and guest molecule on the stability of crystal structure was investigated by computation of translational mean square displacement

orientational mean square displacement and orientational autocorrelation function for water molecules. It is found that the stability of hydrate crystal depends upon the guest molecule enclathrated in the cavities.On the other hand，the influence of temperature on the stability of crystal structure is insensitive.

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