Molecular simulation of supercritical carbon dioxide microemulsion

doi:10.16085/j.issn.1000-6613.2017.03.002

Abstract

Abstract:

Supercritical carbon dioxide microemulsion has become a new research direction in the field of green chemistry in recent years. It combines the advantages of supercritical fluid and microemulsion. Owing to its stable thermal properties,tunable physical and chemical properties as well as the designable structures,supercritical carbon dioxide microemulsion has a wide application prospects in chemical reaction,material preparation,extraction,separation and other fields. In order to understand the mechanism of thermodynamic properties, phase behavior and the interactions among the components of this complex system,this article summaries the applications of molecular simulation technology in the field of supercritical carbon dioxide microemulsion as well as binary systems of ionic liquids/H₂O and ionic liquids/CO₂. A systematic review including force field, ensemble choices, parallel computing,self-assembly mechanism and other aspects were given herein. Finally, a new direction on supercritical carbon dioxide domaining ionic liquids microemulsion and the advantages of molecular dynamics simulation in dealing with supercritical carbon dioxide microemulsion system were proposed.

Key words: supercritical carbon dioxide, ionic liquids, microemulsion, molecular simulation, thermodynamic properties

摘要：

超临界二氧化碳微乳液体系结合了超临界流体和微乳液的双重优势，成为近年来绿色化学化工研究的一个热点。由于超临界二氧化碳微乳液热力学稳定、物化性质可调、结构组成可设计等，使得其在化学反应、材料制备、萃取分离等领域显示出诱人的潜在应用前景。本文论述了分子模拟技术在该领域的研究进展，结合应用实例，从分子力场构造、系综选择、并行算法优化、自组装过程机理、如何认识体系水力学特性等诸多方面，较为系统地进行了回顾与总结。为了解此类复杂体系中组分间的相互作用，还讨论了离子液体/水、离子液体/二氧化碳等二元体系的分子模拟。认为二氧化碳包离子液体型微乳液是应该关注的新方向，分子模拟技术在超临界二氧化碳微乳液理论研究方面具有优势，研究工作亟待加强。

关键词: 超临界二氧化碳, 离子液体, 微乳液, 分子模拟, 热力学性质

CLC Number:

TK6
X785

LI Ying, ZHOU Dan, XU Qinqin, YIN Jianzhong. Molecular simulation of supercritical carbon dioxide microemulsion[J]. Chemical Industry and Engineering Progress, 2017, 36(03): 774-782.

李颖, 周丹, 徐琴琴, 银建中. 超临界二氧化碳微乳液系统的分子模拟研究进展[J]. 化工进展, 2017, 36(03): 774-782.

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