Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 32: P4: Computational Physics of Soft Matter
CPP 32.5: Poster
Dienstag, 17. März 2015, 14:00–16:00, Poster B
Molecular dynamics simulation of sulfonated dimers in DMSO-Water mixtures — •anand narayanan krishnamoorthy1, jens smiatek2, and christian holm3 — 1Institute for Computational Physics,University of Stuttgart — 2Institute for Computational Physics,University of Stuttgart — 3Institute for Computational Physics,University of Stuttgart
Using molecular dynamics simulations, we studied the counter ion condensation behavior of dimers with lithium ions under various mole fraction of DMSO-Water mixtures. The ionic condensation behavior show non ideal behavior for specific mole fractions of DMSO-Water mixtures. Previous study show that the non ideality of the binary mixture solution is due to the cluster formation of DMSO and Water molecules through hydorgen bonds between donor DMSO oxygen atom and hydrogen atom of Water. The non-ideal behavior, we observe can be related to solvent-solvent interactions and a preferential solvation mechanism for the dimer and the counter ions. The diffusion behavior of the binary mixture was also studied and is in good agreement with the experimental observations.