双嵌段共聚物受限在柱状纳米孔内自组装行为的模拟  

Self-assembly behavior of diblock copolymers confined in columnar nanopores:A simulaltion study

作　　者：赵微 于佳君 刘丹 于彬 ZHAO Wei;YU Jiajun;LIU Dan;YU Bin(College of Physics and Materials Science,Tianjin Normal University,Tianjin 300387,China)

机构地区：[1]天津师范大学,物理与材料科学学院,天津300387

出　　处：《天津师范大学学报（自然科学版）》2022年第3期31-43,共13页Journal of Tianjin Normal University：Natural Science Edition

基　　金：国家自然科学基金资助项目(11204215).

摘　　要：为了探究双嵌段共聚物在柱状纳米孔内的自组装行为,采用模拟退火方法和单键涨落模型研究了共聚物的体积分数、共聚物与孔壁的相互作用以及柱状纳米孔径的大小对自组装聚合体结构的影响.结果表明:嵌段共聚物的体积分数、共聚物与孔壁的相互作用以及柱状纳米孔径的大小3个因素均对聚合体的形貌产生影响.当双嵌段共聚物体积分数一定时,共聚物与孔壁的相互作用对聚合体的形态起主导作用,在不同作用力下聚合体的形态丰富多样;当嵌段共聚物与孔壁的相互作用一定时,嵌段共聚物的体积分数对聚合体形态起主导作用,在同一作用力下嵌段共聚物本身呈现出周期性变化规律,大孔径下其内部形态与小孔径下的形态类似,出现的顺序也相似.体积分数相近的共聚物形态的演变过程也相似,孔壁吸引短嵌段时,随着嵌段A体积分数的不断增加,越来越多的嵌段A覆盖在孔壁上,使得外壁越来越饱满,没有补丁;当共聚物为对称双嵌段共聚物且为中性孔壁时,聚合体形态趋于层状相.随着共聚物体积分数的增加,最外圈的嵌段A由最初的几根短柱逐渐过渡到能覆盖满孔壁的圆筒形态.In order to investigate the self-assembly behavior of diblock copolymers in columnar nanopore,the effects of the volume fraction of copolymers,the interaction between copolymers and pore wall,and the size of columnar nanopore on the structure of self-assembled polymers were investigated by simulated annealing method and single-bond fluctuation model.The results show that three factors including the volume fraction of the block copolymer,the interaction between the copolymer and the pore wall and the size of the columnar nanopore all affect the morphology of the polymer.When the volume fraction of the diblock copolymer is constant,the interaction between the copolymer and the pore wall plays a dominant role in the morphology of the polymer,and the morphology of the polymer is diversified under different forces.When the interaction between block copolymer and pore wall is constant,the volume fraction of block copolymer plays a leading role in the morphology of polymer.Block copolymer itself presents periodic trends under the same force,and its internal morphology with large pore size is similar to that with small pore size,and their sequences are similar.The morphologic evolution process of copolymer with similar volume fraction is similar.When the pore wall attracts short blocks,more and more block A covers the pore wall with the increasing volume fraction of block A,so that the outer wall becomes fuller and fuller without patches.When the copolymer is a symmetric diblock copolymer with neutral pore wall,the morphology of the polymer tends to be layered.With the increase of the copolymer volume fraction,it was found that the block A of the outermost ring changed from a few short columns at the beginning to a cylinder that could cover the hole wall.

关 键 词：双嵌段共聚物 自组装行为 受限 柱状纳米孔 模拟退火 

分 类 号：O469[理学—凝聚态物理]