Molecular dynamics study of the adsorption of anionic surfactant in a nonionic polymer brush

作者：Wang Hua; Zhang Heng; Yuan Shiling^*; Liu Chengbu; Xu Zhen

来源：Journal of Molecular Modeling, 2014, 20(6): 2267.

DOI：10.1007/s00894-014-2267-8

• Hydrophobic interaction
• Molecular dynamics simulation
• Polymer brush
• Surfactant

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.

• 出版日期2014-6
• 单位山东大学