无规共聚物自组装球形胶束表面亲水性的耗散粒子动力学模拟

建立了含不同亲疏水粒子比的双亲性无规共聚物粗粒化模型. 采用耗散粒子动力学方法模拟了两亲性无规共聚物选择性溶剂自组装球形胶束表面的亲水性能. 模拟结果表明, 无规共聚物在选择性溶剂中自组装得到实心球形胶束, 球形胶束表面的亲水性与聚合物链亲水粒子含量、溶剂的选择性有关. 随着聚合物链所含亲水粒子增加, 球形胶束表面的亲水性增强. 球形胶束表面的亲水性随着疏水粒子与溶剂粒子间的排斥参数增大而增强, 模拟结果与实验结论一致. 该模拟方法给出的胶束微结构信息可以为双亲无规共聚物分子设计及自组装双亲胶束制备提供一定的理论指导.

Surface Hydrophilicity of Spherical Micelle from Self-Assembly of Random Copolymer: A Dissipative Particle Dynamics Simulation

Coarse-grained models with different ratios of numbers of hydrophilic particles to hydrophobic particles were built for amphiphilic random copolymers. The surface hydrophilicity of spherical micelles formed from self-assembly of amphiphilic random copolymers in solution was investigated via dissipative particle dynamics (DPD) simulations. The simulations showed that solid spherical micelles are formed from self-assembly of amphiphilic random copolymers in selective solvents. The surface hydrophilicity of spherical micelles is related to the content of hydrophilic particles and selectivity of the solvent. The surface hydrophilicity of spherical micelles increases with increasing content of hydrophilic particles. In addition, the surface hydrophilicity of spherical micelles increases with the increase of the repulsion parameters between hydrophobic particles and solvent, which is in good agreement with the experimental results. These findings can provide theoretical guidance for molecular design and experimental studies on selfassembly of amphiphilic random copolymers in solution.