分子模拟在超临界流体领域中的应用

Molecular Simulation and Its Applications in the Field of Supercritical Fluids

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。

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 in the 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.