“花形”遥爪聚合物自组装结构的粗粒化模拟

Course graining simulation of self-assembly structure of flowerlike telechelic polymer

采用耗散粒子动力学(dissipative particle dynamics,DPD)模拟方法,以遥爪聚合物为基本单元,在稀溶液模型中引入交联反应,经活性端基间的交联反应生成"花形"拓扑结构聚合物,考察"花形"遥爪聚合物的自组装结构.通过改变遥爪聚合物链段间的亲疏水性及体系浓度来探索各因素对花形遥爪聚合物自组装行为的影响.结果表明:花形遥爪聚合物能够自组装形成囊泡状、镶嵌球状、柱状等胶束结构,次级拓扑结构(表示花型拓扑结构中"花瓣数量")及溶液体积浓度对胶束形态作用显著.

The dissipative particle dynamics （DPD） simulation method is applied and the telechelic poly- mer is taken as elementary unit to investigate the self-assembly structure of flowerlike polymer, which is generated with inter-base cross-linking reactions at active and after the cross-linking reaction being intro- duced into a thin solution model. The influence of various factors on self-assembly behavior of flowerlike teleehelim polymer is explored by means of changing the hydrophilic and hydrophobic properties of its in- ter-chain segments and the concentration of system. The result shows that the flowerlike telechelic poly- mer will be of self-assembly to form an emulsive bunch structure such as vesicae, mosaic ball, and cylin- der. Besides, the secondary topology and solution concentration will have obvious effect on the morphology of micellar.