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化学学报
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化学学报 ›› 2006, Vol. 64 ›› Issue (3): 223-228. 上一篇    下一篇

研究论文

用分子动力学模拟天然气水合物的抑制效应

颜克凤，密建国，仲崇立*   

  1. (北京化工大学化学工程学院 北京 100029)
  • 投稿日期:2005-06-21 修回日期:2005-10-24 发布日期:2006-02-14
  • 通讯作者: 仲崇立

Molecular Dynamics Simulation of Inhibiting Effects on Natural Gas Hydrate

YAN Ke-Feng, MI Jian-Guo, ZHONG Chong-Li*   

  1. (College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029)
  • Received:2005-06-21 Revised:2005-10-24 Published:2006-02-14
  • Contact: ZHONG Chong-Li

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1116

被引次数

50

用分子动力学模拟方法确定了结构H型(SH)天然气水合物的稳定晶体生长面为(001), 系统研究了277 K时三种动力学抑制剂对此晶面的影响. 模拟显示抑制剂中的氧与表面水分子形成氢键, 从而破坏原有的稳定结构, 造成水合物笼型结构坍塌, 达到抑制水合物形成的效果. 比较三种不同动力学抑制剂对SH的抑制效果得出: PVCap＞PEO＞PVP. 在此基础上研究了PVCap对天然气水合物结构I型(SI), 结构II型(SII)和SH三种不同晶型的抑制效应. 模拟发现抑制效果的次序为: SH＞SI＞SII.

关键词: 天然气水合物, 分子动力学模拟, 抑制剂, 稳定晶面

Stable (001) surface of structure H (SH) natural gas hydrate was obtained with molecular dynamics simulation. The effect of three kinetic inhibitors on the surface at 277 K was investigated systematically, showing that the hydrogen bonding was formed clearly between oxygen of inhibitor and the water molecule of the hydrate surface, and the original stable structure destroyed. The clathrate structure of hydrate was, therefore, collapsed. Comparing the effects of three types of kinetic inhibitors compounds on the surface of SH hydrate, the result was found to be: PVCap＞PEO＞PVP. Further simulations reveal that the effect of PVCap on structure I (SI), structure II (SII) and SH hydrate was: SH＞SI＞SII.

Key words: natural gas hydrate, molecular dynamics simulation, inhibitor, steady surface