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Conformational transitions of weak polyacids grafted to nanoparticles

机译:接枝到纳米颗粒上的弱多元酸的构象转变

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The charge distribution on polyelectrolytes is a key factor, which controls their conformation and interactions. In weak polyelectrolytes, this distribution is determined by a number of factors, including the solvent conditions and local environment. In this work, we investigate charge distributions of chains end-grafted on a spherical nanoparticle in a salt solution, using grand canonical titration Monte Carlo simulations of a coarse-grained polymer model. In this approach, the ionization state of each polymer bead fluctuates based on the dissociation constant, pH of the solution, and interactions with other particles in the system. We determine charge and polymer conformations as functions of the pH and solvent quality. We compare the results to a fixed charge model and also investigate the role of grafting density and the effect of curvature on the film morphologies.
机译:聚电解质上的电荷分布是关键因素,它控制着它们的构象和相互作用。在弱聚电解质中,这种分布取决于许多因素,包括溶剂条件和当地环境。在这项工作中,我们使用粗粒聚合物模型的经典规范滴定蒙特卡罗模拟研究了盐溶液中球形纳米颗粒上末端接枝的链的电荷分布。在这种方法中,每个聚合物珠的电离状态根据解离常数,溶液的pH值以及与系统中其他颗粒的相互作用而波动。我们确定电荷和聚合物的构型随pH和溶剂质量的变化而变化。我们将结果与固定电荷模型进行比较,还研究了接枝密度的作用和曲率对薄膜形态的影响。

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