Ising density functional theory for weak polyelectrolytes with strong coupling of ionization and intrachain
Alejandro Gallegos1, Gary M C Ong1, Jianzhong Wu1
1Department of Chemical and Environmental Engineering, University of California, Riverside, California 92521, USA.
Abstract:
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.
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