Gallegos Alejandro, Ong Gary M C, Wu Jianzhong
Department of Chemical and Environmental Engineering, University of California, Riverside, California 92521, USA.
J Chem Phys. 2021 Dec 28;155(24):241102. doi: 10.1063/5.0066774.
We report a theoretical framework for weak polyelectrolytes by combining the polymer density functional theory with the Ising model for charge regulation. The so-called Ising density functional theory provides an accurate description of the effects of polymer conformation on the ionization of individual segments and is able to account for both the intra- and interchain correlations due to the excluded-volume effects, chain connectivity, and electrostatic interactions. Theoretical predictions of the titration behavior and microscopic structure of ionizable polymers are found to be in excellent agreement with the experiment.
