State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China.
J Phys Chem B. 2010 Mar 18;114(10):3449-56. doi: 10.1021/jp9092404.
A special kind of associating polyelectrolytes, telechelic polyelectrolytes, composed of a flexible linear polyelectrolyte and short hydrophobic blocks at both ends, is investigated by means of Monte Carlo simulations in aqueous media. It is found that the interplay between hydrophobic attraction and the long-range electrostatic interaction as well as the counterion distribution exerts a major influence on the chain conformations (two basic conformations: loop and nonloop), association behavior (loop association contributes to loop conformation; free, dangling, and bridge chains contribute to nonloop conformations), and the forming of clusters. At a concentration close to the overlapping concentration phi*, the clusters are found to be further connected by bridge chains under strong hydrophobic interaction, forming a 3D network. In addition, increasing Coulombic interaction strength is in favor of the formation of a gel network. With increasing Coulombic interaction strength, first chains tend to extend and then tend to collapse due to the screening originating from the counterion condensation layer.
一种特殊的缔合聚合物电解质，即端基官能化聚合物电解质，由柔性线性聚合物电解质和两端的短疏水链段组成，在水溶液中通过蒙特卡罗模拟进行了研究。研究发现，疏水相互作用与长程静电相互作用以及抗衡离子分布之间的相互作用对链构象（两种基本构象：环和非环）、缔合行为（环缔合有助于环构象；游离、悬挂和桥链有助于非环构象）以及聚集体的形成有重要影响。在接近重叠浓度 phi*的浓度下，发现聚集体在强疏水相互作用下通过桥链进一步连接，形成 3D 网络。此外，增加库仑相互作用强度有利于凝胶网络的形成。随着库仑相互作用强度的增加，由于抗衡离子凝聚层引起的屏蔽作用，链首先倾向于伸展，然后倾向于塌缩。
