Dresden 2020 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 60: Focus: Fundamentals of molecular liquids, ionic liquids and mixtures I

CPP 60.1: Vortrag

Mittwoch, 18. März 2020, 11:30–11:45, ZEU 222

Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics SimulationsSamuel W. Coles1, •Chanbum Park2,3, Rohit Nikam2,3, Matej Kanduč2,4, Joachim Dzubiella2,5, and Benjamin Rotenberg11Sorbonne Université, CNRS, Physicochimie des électrolytes et nanosystèmes interfaciaux, UMR PHENIX, 4 pl. Jussieu, F-75005, Paris, France — 2Research Group for Simulations of Energy Materials, Hahn-Meitner-Platz 1, D-14109, Berlin, Germany — 3Institut für Physik, Humboldt-Universität zu Berlin, Newtonstr. 15, D-12489, Berlin, Germany — 4Jožef Stefan Institute, Jamova 39, SI-1000, Ljubljana, Slovenia — 5Applied Theoretical Physics-Computational Physics, Physikalisches Institut, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Str. 3, D-79104, Freiburg, Germany

We study the correlations length of the charge-charge pair correlations in concentrated electrolyte solutions by means of all-atom, explicit-solvent molecular dynamics simulations. We investigate LiCl and NaI in water, as well as two more complex, molecular electrolyte systems of LiTFSI, in water and in DME/DOL. We observe a Debye-Hückel like regime at low concentration, followed by a minimum reached when dD ≃ 1, where λD is the Debye correlation length and d the effective ionic diameter, and an increasing correlation length with salt concentration in very concentrated electrolytes. As in the experiments, we find that the screening length in the concentrated regime follows a universal scaling law as a function dD for all studied salts. However, the scaling exponent is significantly lower than the experiments.

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