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Dissipative Particle Dynamics Simulation of Microscopic Properties in Diblock Copolymer Films
Yi Xu,Xiao-yu Song*,Zhang Zhang,Yong Wang,Jie Chen,Xian Zhu
Author NameAffiliationE-mail
Yi Xu Department of Chemical Engineering and Technology, School of Environmental and Chemical Engi-neering, Shanghai University, Shanghai 200444, China  
Xiao-yu Song* School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China sxy@ecust.edu.cn 
Zhang Zhang Department of Chemical Engineering and Technology, School of Environmental and Chemical Engi-neering, Shanghai University, Shanghai 200444, China  
Yong Wang Department of Chemical Engineering and Technology, School of Environmental and Chemical Engi-neering, Shanghai University, Shanghai 200444, China  
Jie Chen Department of Chemical Engineering and Technology, School of Environmental and Chemical Engi-neering, Shanghai University, Shanghai 200444, China  
Xian Zhu Department of Chemical Engineering and Technology, School of Environmental and Chemical Engi-neering, Shanghai University, Shanghai 200444, China  
Abstract:
Mean-square bond length, root-mean-square end-to-end distance and gyration radius in di-block copolymer films have been studied by dissipative particle dynamics simulations. Re-sults show evident linear trends of any property separately with the thickness of film, the interaction between particles of different types, the repulsion between particle and boundary, except for the dependence of the variations of mean-square bond length on the thickness of film, which exhibits as a wave trend. What's more, the varying trends of mean-square bond length and root-mean-square end-to-end distance can correspond to each other. The density distribution of either component in diblock copolymer film can be controlled and adjusted effectively through its interaction with boundary.
Key words:  Diblock copolymer film, Microscopic property, Dissipative particle dynamics
FundProject:
Dissipative Particle Dynamics Simulation of Microscopic Properties in Diblock Copolymer Films
徐毅,宋小瑜*,张彰,王勇,陈捷,朱宪
摘要:
利用耗散粒子动力学模拟方法研究了两嵌段共聚高分子薄膜中的一些微观性质. 结果表明:薄膜中共聚高分子链的均方根末端距2e>1/2、均方根回旋半径2g>1/2与薄膜厚度l、不同粒子间的相互作用强度aij、粒子与薄膜边界间的排斥作用强度apb均呈线性关系,而均方键长与aij、apb呈线性关系,随l增加则呈现出波浪形趋势. 2e>1/22g>1/2的变化趋势可以相互对应. 任一组分在薄膜中的密度分布可以通过其与薄膜边界间的相互作用来有效控制与调节.
关键词:  两嵌段共聚高分子薄膜,微观性质,耗散粒子动力学
DOI:10.1088/1674-0068/23/03/274-280
分类号: