Coupling of Charge Regulation and Conformational Equilibria in Linear Weak Polyelectrolytes: Treatment of Long-Range Interactions via Effective Short-Ranged and pH-Dependent Interaction Parameters.

ABSTRACT: The classical Rotational Isomeric State (RIS) model, originally proposed by Flory, has been used to rationalize a wide range of physicochemical properties of neutral polymers. However, many weak polyelectrolytes of interest are able to regulate their charge depending on the conformational state of the bonds. Recently, it has been shown that the RIS model can be coupled with the Site Binding (SB) model, for which the ionizable sites can adopt two states: protonated or deprotonated. The resulting combined scheme, the SBRIS model, allows for analyzing ionization and conformational equilibria on the same foot. In the present work, this approach is extended to include pH-dependent electrostatic Long-Range (LR) interactions, ubiquitous in weak polyelectrolytes at moderate and low ionic strengths

SUBMITTER: Blanco PM 

PROVIDER: S-EPMC6403780 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature