Driving force and pathway in polyelectrolyte complex coacervation.

ABSTRACT: There is notable discrepancy between experiments and coarse-grained model studies regarding the thermodynamic driving force in polyelectrolyte complex coacervation: experiments find the free energy change to be dominated by entropy, while simulations using coarse-grained models with implicit solvent usually report a large, even dominant energetic contribution in systems with weak to intermediate electrostatic strength. Here, using coarse-grained, implicit-solvent molecular dynamics simulation combined with thermodynamic analysis, we study the potential of mean force (PMF) in the two key stages on the coacervation pathway for symmetric polyelectrolyte mixtures: polycation-polyanion complexation and polyion pair-pair condensation. We show that the temperature dependence in the dielectric con

SUBMITTER: Chen S 

PROVIDER: S-EPMC9457374 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature