溶液环境对环形聚电解质刷构象行为的影响  

Effect of Solution Environment on the Conformational Behavior of Ring Polyelectrolyte Brushes

作　　者：丁斌远 DING Binyuan(Colleges of Mathematics and Physics,Wenzhou University,Wenzhou,China 325035)

机构地区：[1]温州大学数理学院,浙江温州325035

出　　处：《温州大学学报（自然科学版）》2023年第4期32-39,共8页Journal of Wenzhou University(Natural Science Edition)

基　　金：国家自然科学基金项目(22273067)。

摘　　要：采用分子动力学模拟方法,研究了浸没在不同溶液环境中环形聚电解质刷的构象行为.通过统计环形聚电解质刷的平均刷高,发现刷会在混合多价抗衡离子的不良溶剂中塌缩.研究了投射到平板上经过时间平均的环状聚电解质刷密度,以呈现聚电解质刷和抗衡离子在水平方向上的分布情况.为了解释聚电解质刷在不同溶液环境下的构象行为,定义了三种桥连情况,分析了不同桥连方式所占的比例、抗衡离子间的关联函数和电荷中和指数.最后,对不同接枝密度的聚电解质刷进行了讨论.We used molecular dynamics simulations to study the conformational behavior of ring polyelectrolyte brushes immersed in different solution environment.It was found that the brushes would collapse in a poor solvent mixed with multivalent counterions by counting the average brush height of ring polyelectrolyte brushes.On the other hand,the time averaged density of ring polyelectrolyte brushes projected onto the plate was studied to show the distribution of ring polyelectrolyte brushes and counterions in the horizontal direction.To explain the different conformations formed by polyelectrolyte brushes in different solution conditions,we defined three bridging interactions,and analyzed the proportion of different bridging methods,the correlation functions of the counterions,and the degree of charge neutralization.Furthermore,we also discussed the cases of ring polyelectrolyte brushes in different grafting density.

关 键 词：聚电解质刷 分子动力学模拟 抗衡离子 桥连相互作用 接枝密度 

分 类 号：O469[理学—凝聚态物理]