Wang Hua, Zhang Heng, Yuan Shiling, Liu Chengbu, Xu Zhen
Key Lab of Colloid and Interface Chemistry, Shandong University, Jinan, 250100, China.
J Mol Model. 2014 Jun;20(6):2267. doi: 10.1007/s00894-014-2267-8. Epub 2014 May 16.
The adsorption of the anionic surfactant, sodium dodecylsulfate (SDS) in poly(ethylene oxide) (PEO) brush was studied by molecular dynamics simulations. Our simulations revealed that surfactant can adsorb in polymer brush as micellar aggregates and the polymer would reside at the hydrocarbon-water interface of SDS micelles. This association between surfactant and polymer was mainly driven by the hydrophobic interaction between the polymer and surfactant tails. In the simulation, with the increasing of surfactant concentration, a plateau value representing saturated adsorption was observed. The height of polymer brush was mainly affected by the adsorbed surfactant at low grafting density of polymer; however, it was primarily controlled by the grafting density at high grafting density. Our conclusions at the molecular level were in close agreement with experiment about the adsorption of surfactant in polymer brushes.
通过分子动力学模拟研究了阴离子表面活性剂十二烷基硫酸钠（SDS）在聚环氧乙烷（PEO）刷中的吸附情况。我们的模拟结果表明，表面活性剂能够以胶束聚集体的形式吸附在聚合物刷中，并且聚合物会位于SDS胶束的碳氢-水界面处。表面活性剂与聚合物之间的这种缔合主要是由聚合物与表面活性剂尾部之间的疏水相互作用驱动的。在模拟中，随着表面活性剂浓度的增加，观察到了代表饱和吸附的平台值。在聚合物接枝密度较低时，聚合物刷的高度主要受吸附的表面活性剂影响；然而，在高接枝密度下，它主要由接枝密度控制。我们在分子水平上的结论与关于表面活性剂在聚合物刷中吸附的实验结果密切一致。
