Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 50: Charged Soft Matter, Polyelectrolytes and Ionic Liquids II

CPP 50.2: Vortrag

Mittwoch, 14. März 2018, 15:15–15:30, C 243

Electronic Continuum Correction for Multivalent Ions in Water — •Ellen Bruce and Nico van der Vegt — Technische Universität Darmstadt, Alarich-Weiss-Straße 10, 64287 Darmstadt, Germany

Short range interactions between hydrated ions and/or charged chemical groups on (bio)polymers lie at the basis of several physical phenomena in aqueous solvation science that remain ill-understood. These interactions are commonly studied with molecular simulation methods that use non-polarizable models, as these are computationally cheap. This approach is however problematic due to strong electronic polarization effects. One way of accounting for polarization effects in non-polarizable models is by using the electronic continuum correction (ECC).[1] ECC has been widely used for monovalent and some divalent salts. However, the performance for multivalent salts which have stronger polarization effects is largely unexamined. We show that the ECC model provides accurate description for multivalent ions solutions (K3PO4 and K2HPO4).[2] The osmotic coefficients are used as a measure to assess ECC models and are in good agreement with experiments. The results demonstrate accurate modeling of electrolyte structure as well as effective short-range ion-ion interactions. This approach opens routes for simulations of aqueous soft matter systems in which short-range electrostatic interactions drive interesting physical phenomena. [1] I. V. Leontyev et al., J. Chem. Phys. 119, 8024 (2003) [2] E. E. Bruce et al., J. Chem. Phys. (submitted 2017)