摘要
利用分子动力学方法模拟了阴离子表面活性剂在水/辛烷,水/甲苯,水/辛烷、甲苯混合油相时的动力学特点,结果很好地展示了体系静止时清楚的油水界面,并与无表面活性剂的油水界面进行了比较。利用密度剖面图可说明表面活性剂对不同油相的诱导作用。同时,模拟计算出烷基芳基磺酸盐表面活性剂在油水界面的界面张力、均方根偏差、接触面积等,由计算结果可知,油相为甲苯时能很好的降低其界面张力,油相为辛烷时更易于形成清楚的油水界面且界面强度较大。
Molecular dynamics simulated method was used to research the dynamics characteristic of anion surfactants in this paper, which were putted in water/octane, water/toluene and water/the commix oil phase of octane and toluene. Simulated results lay out the formation of oil and water interface when the system was balanced, morever, they were compared in no surfactants of oil and water interface. Making density section charts was order to illuminate the abducted action of surfactant, and the action came into being in different oil phase. At the same time, simulation computed interracial tension, root mean square, contact area and so on, they were formed in oil and water interface by salt alkylbenzene sulphonate. We knew from calculation results, interfacia! tension was reduced primely in oil phase of toluene, whereas distincted oil/water interface was proned to form and interfacial intension was great in oil phase of octane.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2011年第3期333-337,共5页
Computers and Applied Chemistry
基金
国家重点基础研究发展规划(973)项目(2005CB221305)资助
黑龙江省研究生创新科研项目(YJSCX2008-044HLJ)
关键词
烷基芳基磺酸盐
界面张力
分子动力学模拟
alkyl aryl sulfonates, interfacial tension, molecular dynamics simulation
