Institute for Computational Physics, University of Stuttgart, Allmandring 3, D-70569 Stuttgart, Germany.
Molecules. 2020 Apr 3;25(7):1661. doi: 10.3390/molecules25071661.
Polyelectrolytes in solution show a broad plethora of interesting effects. In this short review article, we focus on recent theoretical and computational findings regarding specific ion and solvent effects and their impact on the polyelectrolyte behavior. In contrast to standard mean field descriptions, the properties of polyelectrolytes are significantly influenced by crucial interactions with the solvent, co-solvent and ion species. The corresponding experimental and simulation results reveal a significant deviation from theoretical predictions, which also highlights the importance of charge transfer, dispersion and polarization interactions in combination with solvation mechanisms. We discuss recent theoretical and computational findings in addition to novel approaches which help broaden the applicability of simple mean field theories.
溶液中的聚电解质表现出多种多样有趣的效应。在这篇简短的综述文章中，我们专注于最近关于特定离子和溶剂效应及其对聚电解质行为影响的理论和计算发现。与标准的平均场描述相比，聚电解质的性质受到与溶剂、共溶剂和离子种类的关键相互作用的显著影响。相应的实验和模拟结果显示出与理论预测的显著偏差，这也凸显了电荷转移、色散和极化相互作用与溶剂化机制相结合的重要性。我们讨论了最近的理论和计算发现，以及有助于拓宽简单平均场理论适用性的新方法。
