2,3-二甲基-5-(5′-十六烷基)苯磺酸钠油水界面聚集行为的分子动力学模拟

Molecular dynamics simulation on the aggregation behavior of 2,3-dimethyl-5-(5′-16alkyl)benzene sulfonate at oil/water interface

通过分子动力学模拟方法研究了2,3-二甲基-5-(5′-十六烷基)苯磺酸钠(C16-5OXS)在油水界面聚集行为,考察了Ca2+对C16-5OXS分子聚集行为的影响。模拟结果表明,C16-5OXS分子可以在油水界面形成单分子层结构,加入的Ca2+会取代部分Na+与极性头基结合,不仅会使C16-5OXS分子的极性头基的水化作用增强,而且使C16-5OXS分子在油水界面处聚集的更加紧密。

The aggregation structure of surfactant 2,3-dimethyl-5-（5′-16alkyl）benzene sulfonate（C16-5OXS）at the oil/water surface was investigated by molecular dynamics simulation.The effect of calcium on the aggregation behavior of C16-5OXS molecules was also investigated.The simulated results showed that C16-5OXS can form a monolayer at the oil/water interface.With the addition of Ca2＋to the solution,Ca2＋will replace the position of Na＋and bind with the polar head at the interface.At the same time,the hydration of polar head group of C16-5OXS molecule was enhanced.And C16-5OXS can form a closed packed monolayer at the oil/water interface.