Morphological Response of a Spherical Polyelectrolyte Brush to Solvent Quality and Electrostatic Interaction Strength,Macromolecules

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Morphological Response of a Spherical Polyelectrolyte Brush to Solvent Quality and Electrostatic Interaction Strength
Macromolecules ( IF 5.1 ) Pub Date : 2018-10-18 00:00:00 , DOI: 10.1021/acs.macromol.8b01466
Qing-Hai Hao ₁ , Gang Xia ₁ , Bing Miao ₂ , Hong-Ge Tan ₁ , Xiao-Hui Niu ₁ , Li-Yan Liu ₁

Affiliation

We study surface morphologies of a spherical polyelectrolyte brush in the presence of trivalent counterions using molecular dynamics simulations. Solvent quality and electrostatic interaction strength are varied to generate a series of structures. Through a careful analysis on snapshots of morphologies, shape factor of tethered chains, and monomer–monomer pair correlation function we find a nonmonotonic dependence of surface morphology on electrostatic strength, which represents clearly the electrostatic correlation effect mediated by the multivalent counterions. Due to the very importance of counterions, we further study the correlation effect by classifying counterions into four states, calculating the monomer–counterion pair correlation function and diffusion coefficient of counterions. Our simulation results clearly demonstrate that ordered patterns can be induced by the electrostatic correlation effect in the presence of trivalent counterions, which is absent in the system with monovalent ions. Also, our results can serve as a guide for rational materials design in nanoscale based on spherical polyelectrolyte brushes.

中文翻译：

球形聚电解质电刷对溶剂质量和静电相互作用强度的形态响应

我们使用分子动力学模拟研究在三价抗衡离子存在下的球形聚电解质电刷的表面形态。改变溶剂质量和静电相互作用强度以产生一系列结构。通过仔细分析形态快照，束缚链的形状因子以及单体-单体对相关函数，我们发现表面形态对静电强度的非单调依赖性，这清楚地表示了多价抗衡离子介导的静电相关效应。由于抗衡离子的重要性，我们通过将抗衡离子分为四个状态，计算单体-抗衡对的相关函数和抗衡离子的扩散系数，来进一步研究相关效应。我们的模拟结果清楚地表明，在三价抗衡离子存在的情况下，静电相关效应可以诱导有序模式，而三价抗衡离子在单价离子系统中不存在。同样，我们的结果也可以为基于球形聚电解质电刷的纳米级合理材料设计提供指导。

更新日期：2018-10-18

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