Dresden 2014 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 51: Charged Soft Matter II
CPP 51.8: Vortrag
Donnerstag, 3. April 2014, 16:45–17:00, ZEU 118
Solvation and ion condensation properties for sulfonated polyelectrolytes in different solvents — •Jens Smiatek1, Andreas Wohlfarth2, and Christian Holm1 — 1Institut für Computerphysik, Universität Stuttgart, Deutschland — 2Max Planck-Institut für Festkörperforschung, Stuttgart, Deutschland
In contrast to the broad knowledge about aqueous polyelectrolyte solutions, less is known about the properties in aprotic and apolar solvents. We therefore investigate the behavior of sulfonated polyelectrolytes in sodium form in presence of different solvents via all-atom Molecular Dynamics simulations. The results clearly reveal strong variations of ion condensation constants and polyelectrolyte conformations for different solvents like water, dimethyl sulfoxide (DMSO) and chloroform. The binding free energies of solvent contacts with the polyelectrolyte groups validate the influence of different solvent qualities. With regard to the ion condensation behavior, the numerical findings show that the explicit values for the condensation constants depend on the preferential binding coefficient as derived by the evaluation of Kirkwood-Buff integrals. Surprisingly, the smallest ion condensation constant is observed for DMSO compared to water, whereas in the presence of chloroform, virtually no free ions are present.