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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MD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MD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0.00271mol/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。
Supercritical CO2 microemulsion has special microstructure, which is a prerequisite for its extensive application in extraction, reaction and preparation of nanomaterials. In this paper, the critical microemulsion concentration and water-soluble capacity based on surfactant LS-45 supercritical CO2 microemulsion were tested by the method of phase behavior experiment and MD simulation. Using MD simulation, the aggregation process of microemulsion was investigated at molecular level and the structure information of agglomeration was analyzed. The experimental results show that the critical microemulsion concentration of LS-45 microemulsion system is 0.00271mol / L, and the water-solubility of LS-45 system increases with the increase of pressure. The simulation results show that the molecular orbital of water molecule and surfactant are basically synchronous, and the amount of surfactant has little effect on the final aggregation of water core in microemulsion.