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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 42: Charged Soft Matter, Ionic Liquids and Polyions I

CPP 42.2: Vortrag

Mittwoch, 22. März 2017, 15:15–15:30, ZEU 114

Preferential solvation and ion association properties in aqueous dimethyl sulfoxide solutions — •Anand Narayanan Krishnamoorthy, Johannes Zeman, Christian Holm, and Jens Smiatek — Institute for Computational Physics - University of Stuttgart

We study the solvation and the association properties of ion pairs in aqueous dimethyl sulfoxide (DMSO) solution by atomistic molecular dynamics (MD) simulations. The ion pair is composed of two lithium and a single sulfonated diphenyl sulfone ion whose properties are studied under the influence of different DMSO concentrations. For increasing mole fractions of DMSO, we observe a non-ideal behavior of the solution as indicated by the derivatives of the chemical activity. Our findings are complemented by dielectric spectra, which also verify a complex DMSO-water mixing behavior. In agreement with these results, further simulation outcomes reveal an aqueous homoselective solvation of the ion species which fosters the occurrence of pronounced ion association constants at higher DMSO mole fractions. The consequences of this finding are demonstrated by lower ionic conductivities for increasing concentrations of DMSO.