Microphase separation of diblock copolymer poly(styrene-b-isoprene): A dissipative particle dynamics simulation study
Microphase separation of diblock copolymer poly(styrene-b-isoprene): A dissipative particle dynamics simulation study
复制标题
二嵌段共聚物聚（苯乙烯-b-异戊二烯）的微相分离：耗散粒子动力学模拟研究
DOI：
10.1063/1.3077865
复制
发表时间：
2009-02-21
影响因子：
4.4
通讯作者：
Liang, Haojun
中科院分区：
文献类型：
--
作者：
Li, Xuejin;Guo, Jiayi;Liang, Haojun
采用耗散粒子动力学（DPD）方法研究了聚苯乙烯-b-异戊二烯（PS-b-PI）嵌段共聚物的微相分离过程。DPD模型的构建是为了匹配PS-b-PI二嵌段共聚物的物理描述和结构特性。在DPD模拟中，对嵌段共聚物体系建立了粗粒力场。新的力场包含键合和非键合的相互作用项，这是来自原子分子动力学模拟和确定的拟合实验数据的水在室温下的可压缩性和界面张力值，分别。由DPD模拟得到的PS-b-PI两嵌段共聚物体系的形貌与实验观察以及以前的模拟结果一致。
Dissipative particle dynamics (DPD) simulations have been employed to study the microphase separation of the poly(styrene-b-isoprene) (PS-b-PI) diblock copolymer. The DPD model is constructed to match the physical description and structural properties of the PS-b-PI diblock copolymer. A coarse-grained force field has been developed for the diblock copolymer system in DPD simulations. The new force field contains bonded and nonbonded interaction terms, which are derived from atomistic molecular dynamics simulations and determined by fitting experimental data of the compressibility of water at room temperature and interfacial tension values, respectively. The morphologies of the PS-b-PI diblock copolymer system obtained from DPD simulations are in agreement with experimental observations as well as previous simulated results.