中文摘要：

超临界CO2微乳液具有特殊的微观结构,这是其在萃取、反应及纳米材料制备领域广泛应用的前提.文中通过 相行为实验和分子动力学模拟相结合的方法,测试了基于表面活性剂LS-45超临界CO2 微乳液的临界微乳液浓度及溶 水能力.运用分子动力学模拟,从分子级别上考察了微乳液的聚集过程,并分析了聚团的结构信息.实验结果表明, LS- 45 微乳液体系的临界微乳液浓度为 0.002 71 mol/L,体系溶水能力随压力的增大而增大.模拟结果显示,水分子与表面 活性剂分子的聚集轨迹基本同步,表面活性剂数量对微乳液内水核的最终聚集程度影响不大.

英文摘要：

Supercritica1CO2 microemulsion has special micro- structure,which is the prerequisite lor its wide appli-cation in the field ol extraction,reaction and nano material preparation. Based on the method ol phase behavior ex-periment and molecular dynamics（MD） simulation,the ability ol loading water and the critical microemulsion con-centration ol supercriticalCO2 microemulsion based on surface active agent LS-45 were tested. The aggregation process of microemulsion was investigated at molecular level through MD simulation,so did the structure informa-tion ol the cluster. The experimental results show that the critical microemulsion concentration ol LS-45 microemul-sion is 0.002 71 mol/L,and the ability ol loading water ol the system increases with the increase ol pressure. The simulation results show that the aggregation trajectory of water and surfactant is consistent. The number of surfactant has no effect on the degree of aggregation of water molecules.