超临界二氧化碳微乳反胶束体系的分子动力学模拟进展  

Advances of Molecular Dynamics Simulation for Supercritical Carbon Dioxide Microemulsion/Reverse Micelles System

作　　者：银建中[1] 王松[1] 徐君臣[1] 喻文[1] 徐琴琴[1] 

机构地区：[1]大连理工大学化工机械学院

出　　处：《化工装备技术》2012年第2期5-10,共6页Chemical Equipment Technology

基　　金：国家自然科学基金(20976026;20976028)资助项目

摘　　要：超临界CO2微乳液/反胶束体系,是在表面活性剂作用下形成的CO2包水(W/C)或者水包CO2(C/W)型且热力学性质稳定的透明液体。通过改善超临界CO2的性质,可以极大地拓展超临界流体技术的应用领域。其热力学性质、传递性质以及相行为是应用的基础。对此复杂体系由实验量测所获得的信息远不能满足实际需要,但分子动力学模拟则可以达此目的。总结了有关分子动力学模拟在超临界CO2微乳液/反胶束体系研究中的进展,重点分析了模拟实施过程中应该注意的关键问题,对于分子力场构建、单元体设计、平衡控制等热点问题给予分析和阐述,并就应该致力于研究的核心方向进行了初步探讨。Supercritical CO2 microemulsion/reverse micelles system, which is transparent liquid of thermodynamic stability and formed by water-in-CO2 （W/C） or CO2-in-water （C/W） with the presence of surfactant. Improving the properties of supercritical CO2 could expands the practical application fields of supercritical fluid greatly. The thermodynamic properties, transport properties and self-assembly dynamics mechanism of the system are the foundation of applications. However, the information obtained from experimental results is insatiable for practical needs that＇s the main reason for use of molecular dynamics simulation. The progress of supercritical CO2 microemulsion/reverse micelles system investigation by molecular dynamics simulation is summarized here. Force field construction, cell creation, balance control and other issues should be noted along with simulation process are presented, and the core direction of the research is discussed preliminarily.

关 键 词：超临界二氧化碳 反胶束 微乳 分子动力学模拟 物化性质 

分 类 号：O648.17[理学—物理化学]