标题： 不同电荷调节模式对聚酸解离和构象的相互作用 显示英文标题

标题： Interplay of distinct modes of charge regulation on poly-acid ionization and conformation

摘要： 我们适应Edwards-Muthukumar理论框架用于单个聚合物链，以研究聚酸中质子结合与反离子凝聚之间的相互作用。 我们发现pH的变化使得抗性和常规聚电解质行为之间能够发生非单调的转变。 在前者中，净电荷和整体尺寸随着盐浓度的增加而增加，而常规聚电解质则相反。 与参考单酸的值相比，聚合物特性和局部溶剂极化导致显著的pKa偏移。 这些pKa偏移在半柔性链中更为明显。 显示英文摘要

摘要： We adapt the Edwards-Muthukumar theoretical framework for a single polymer chain to investigate the interplay between proton binding and counterion condensation for poly-acids. We find that changes to pH enable non-monotonic transitions between anti- and conventional polyelectrolyte behaviors. In the former, the net charge and the overall dimensions increase with increasing salt concentration, while the converse is true for conventional polyelectrolytes. The polymeric nature and local solvent polarization drive significant pKa shifts when compared to the values of reference monoacids. These pKa shifts are enhanced in semi-flexible chains.