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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。
The kinetic characteristics of the anionic surfactant in water / octane, water / toluene, water / octane and toluene mixed oil phase were simulated by molecular dynamics method. The results clearly showed the clear oil-water interface when the system was stationary, And compared with the surfactant-free oil-water interface. The use of density profile can explain the surfactant on different oil phase induction. At the same time, the interfacial tension, root mean square deviation and contact area of alkylaryl sulfonate surfactant at oil-water interface were simulated and calculated. It can be seen from the calculation results that when the oil phase is toluene, the interfacial tension can be well reduced, When octane oil phase is more likely to form a clear oil-water interface and interface strength.