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Progress in Chemistry 2005, Vol. 17 Issue (06): 955-962 Previous Articles   Next Articles

• Review •

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: Revised: Online: Published:
  • Contact: Yang Jichu
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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

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