聚合物与表面活性剂相互作用的分子模拟研究进展

Molecular Simulation Studies on the Interaction of Polymer and Surfactant:A Review

聚合物与表面活性剂复配体系已广泛应用于医药、生物、石油石化等领域。从微观上认识其相互作用机理对指导其生产实际有着重要作用,因而此方面的研究倍受关注。随着分子模拟技术的发展,聚合物与表面活性剂在分子水平上的相互作用机理研究已经被广泛开展,并获得了大量有用的信息。本文综述了耗散粒子动力学(DPD)和粗粒度分子动力学(CG-MD)在聚合物与表面活性剂相互作用方面的应用,分别对中性聚合物与离子型表面活性剂,以及带相反电荷的聚电解质和表面活性剂在溶液相和界面相的相互作用进行了阐述,并揭示了聚合物/表面活性剂聚集体结构形态的变化规律。

Polymer/surfactant mixtures are widely used in medicine, biochemistry, petrochemical industry, etc. The understanding on the interaction of polymer and surfactant is significant to guide their application, which therefore attracts many attentions from researchers in this field. With the recent advances in molecular simulations, the interaction of polymer and surfactant has been extensively studied at the molecular level. This article reviews the researches on the interaction of polymer and surfactant in the solution or at the interface based on dissipative particle dynamics （DPD） and coarse-grained molecular dynamics （CG-MD） methods. This review is mainly focused on the neutral polymer/ionic surfactant system and the opposite charged polymer/surfactant system in order to reveal the aggregation behavior of different polymer/surfactant mixtures.