Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 20: Poster Session I
CPP 20.44: Poster
Montag, 12. März 2018, 17:30–19:30, Poster A
Strong Polyelectrolytes and Specific Counterion Condensation Effects: A Molecular Dynamics Simulation Study — •anand narayanan krishnamoorthy1, christian holm1, and jens smiatek2 — 1Institute for Computational Physics - University of Stuttgart — 2Institute of Energy and Climate Research (IEK) - Forschungszentrum Jülich
We study specific counterion condensation effects in aqueous solution for monovalent alkali and halide ions with model polyelectrolyte using atomistic Molecular Dynamics simulations. Our results reveal significant differences between the individual ion types distributions around a rigid artificial strong polyelectrolyte. The results of the simulations demonstrate that mean-field theories which disregard the molecular nature of the solvent are inappropriate to explain the observed deviations. Furthermore we studied specific counterion condensation effects in non aqueous solvents like DMAc and methanol which provides an insight into specific ion effects in non aqueous medium and helps in understanding hoffmeister effects in non aqueous systems. Our results validate the strong dependence of condensation properties on ion chemical details and solvent effects in addition to electrostatic interactions.