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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (18): 2149-2154. 上一篇    下一篇

研究论文

过氧化氢水溶液作用下甲烷水合物分解特性的分子动力学模拟研究

万丽华a,b 颜克凤a,c 李小森*,a,c 黄宁生a 唐良广a

  

  1. (a中国科学院广州能源研究所 广州天然气水合物中心 广州 510640)
    (b中国科学院研究生院 北京 100039)
    (c中国科学院可再生能源与天然气水合物重点实验室 广州 510640)

  • 投稿日期:2008-08-26 修回日期:2009-05-30 发布日期:2009-12-31
  • 通讯作者: 李小森

Molecular Dynamics Simulation on Characteristics of Decomposition of Methane Hydrate in the Presence of Hydrogen Peroxide Solution

Wan, Lihua a,b Yan, Kefeng a,c Li, Xiaosen *,a,c Huang, Ningsheng a Tang, Liangguang a   

  1. (a Center for Gas Hydrate Research, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640)
    (b China Graduate School of Chinese Academy of Sciences, Beijing 100039)
    (c Key Laboratory of Renewable Energy and Gas Hydrate, Chinese Academy of Science, Guangzhou 510640)

  • Received:2008-08-26 Revised:2009-05-30 Published:2009-12-31
  • Contact: Li, Xiaosen

被引次数

8

采用分子动力学模拟方法研究过氧化氢水(HP)溶液作用下结构I型(SI)甲烷水合物晶体分解特性. 系统分析甲烷水合物在过氧化氢水溶液作用下由晶态向液态转变过程的机理, 对比相同摩尔浓度乙二醇(EG)溶液作用下甲烷水合物分解变化规律, 得出HP与水合物热力学抑制剂EG一样对甲烷水合物分解具有促进作用, 为HP溶液促进甲烷水合物分解实验研究提供参考.

关键词: 气体水合物, 分解, 过氧化氢溶液, 分子动力学模拟

In this work, the characteristics of the decomposition of methane hydrate Structure I (SI) in the presence of hydrogen peroxide solution is investigated using the molecular dynamics simulation. The mechanism of the transformation process from the solid hydrate to the liquid is analyzed with the effect of hydrogen peroxide (HP) solution. In addition, the effect of ethylene glycol (EG) with the same molar concentration with HP on the methane hydrate dissociation is also studied. The results illustrate that both HP and EG promote well the hydrate dissociation. The work provides the important reference value for the experimental investigation into the promotion effect of HP on the hydrate dissociation.

Key words: gas hydrate, dissociation, hydrogen peroxide solution, molecular dynamics simulation