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化学进展 2005, Vol. 17 Issue (06): 955-962 前一篇   后一篇

• 综述与评论 •

分子模拟在超临界流体领域中的应用

张阳;杨基础;于养信;李以圭   

  1. 清华大学化学工程系　北京100084
  • 收稿日期:2004-10-01 修回日期:2004-12-01 出版日期:2005-11-24 发布日期:2009-04-02
  • 通讯作者: 杨基础
  • 基金资助:

    国家自然科学基金资助项目 No.20176020

下载PDF ( 1984 ) 引用
导出 被引次数 ( 53 | 4 )

Molecular Simulation and Its Applications in the Field of Supercritical Fluids

Zhang Yang;Yang Jichu;Yu Yangxin;Li Yigui   

  1. Department of ChemicalEngineering,Tsinghua University,Beijing 100084 ,China
  • Received:2004-10-01 Revised:2004-12-01 Online:2005-11-24 Published:2009-04-02
  • Contact: Yang Jichu
"分子模拟作为一种全新的研究手段已经在化学、化工、材料、生物等领域受到了广泛的关注。特别是在超临界流体技术方面,其应用不但可以获得许多结构、传递以及热力学信息,而且可以部分取代昂贵的超临界实验。本文从超临界流体在主体相和受限空间中的特性以及超临界萃取、反应等几个方面对现有的分子模拟方法和成果进行总结与评述,并对进一步发展的方向和面临的困难进行了讨论。
关键词： 分子模拟, 超临界流体, 受限空间, 萃取
As a newly developed technique , molecular simulation has been widely used in chemistry , chemical engineering , materials science , biology and many other fields. Applying this method to the study on supercritical fluids ,researchers not only get information on the structural and thermodynamic properties , but also overcome the difficulties inthe experiments under high pressure and temperature. The simulation methods and results of pure supercritical fluids in bulk and confined space , supercritical extraction and reaction are reviewed in this article. The new trends and difficulties in these fields are also discussed.
Key words: molecular simulation, supercritical fluids, confined geometry, extraction

中图分类号: 

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