文献类型：期刊文献

中文题名：星形共聚高分子微相分离的DPD模拟

英文题名：Dissipative Particle Dynamics Simulation of Microphase Separation for Star-Diblock Copolymer Melts

作者：徐毅[1];冯剑[1];刘洪来[1];胡英[1]

机构：[1]华东理工大学化学系:结构可控先进功能材料教育部重点实验室,上海200237

年份：2006

卷号：32

期号：2

起止页码：133

中文期刊名：华东理工大学学报（自然科学版）

外文期刊名：Journal of East China University of Science and Technology

收录：CSTPCD;;EI(收录号：2006139784405);Scopus;北大核心:【北大核心2004】；CSCD:【CSCD2011_2012】；

基金：国家自然科学基金(20236010;20476025);上海市高校网格E-研究院项目(200303);上海市教委资助项目

语种：中文

中文关键词：耗散粒子动力学;星形两嵌段共聚物;微相分离;三维介观结构;计算机模拟

外文关键词：dissipative particle dynamics; star-diblock copolymer; microphase separation; threedimensional mesoscopic structure; molecular simulation

摘要：用耗散粒子动力学(DPD)模拟方法研究了两种不同类型四臂星形两嵌段共聚物(A)4(B)4和(AB)4的微相分离,得到了体心立方球状、六方圆柱、层状、多孔层状和双连续螺旋状等几种稳定的介观结构以及一些过渡态结构。结果表明:其微相分离行为在总体上与线性和环状两嵌段共聚高分子相类似,而(A)4(B)4比(AB)4更容易发生相分离。介观层次上的计算机模拟可以作为对理论研究的一种补充,从而能够提供更为详细的信息。
Dissipative particle dynamics （ DPD ） simulation method is applied to simulate the mierophase separation behavior of two different four-arm star-diblock copolymers （A）4 （B）4 and （AB）4. The phase diagrams are constructed according to the simulation results at different interaction parameters between A and B segments and the composition of the copolymers. It is shown that the phase diagrams of multiarm star-dibloek copolymers are similar to those of the linear and cyclic diblock copolymers ; i.e. , the ordered three-dimensional mesoscopic structures, such as lamellae, perforated lamellae, bicontinuous gyroid, hexagonal cylinders and body-centered-cubic spheres can be indentified in the parameter space. Some melted structures, such as micelle, liquid rod and random network phases have also been found in the phase diagrams, which can be regarded as transitional morphologies. Compared to （AB）4, it is easier for （A）4（B）4 to begin phase-separating, One conclusion is that the molecular simulation on mesoscopic scale can be considered as an adjunct to relevant theory research.