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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster I
CPP 15.20: Poster
Montag, 18. März 2024, 18:00–20:00, Poster C
The simulations of structural, thermodynamical, and mechanical characteristics of the mixture of ionic liquid and water using molecular dynamics: example of [bmim]+[PF6]− ionic liquid — •Mateja Jovanović1,2, Miljan Dašić1,3, and Igor Stanković1 — 1Scientific Computing Laboratory, Center for the Study of Complex Systems, Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Zemun, Serbia — 2Institute of Technical Sciences of SASA, K. Mihailova 35/IV, 11000 Belgrade, Serbia — 3Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nam. 2, CZ-16610 Prague 6, Czech Republic
We present a study of the structural, thermodynamical, and mechanical properties of an ionic liquid 1-Butyl-3-methylimidazolium hexafluorophosphate [bmim]+[PF6]− water mixtures. Our simulation setup allows varying parameters of the system: temperature, concentration of ionic liquid, and shear rate of the system. We report significant changes compared to neat water or ionic liquids in the boiling temperature, diffusion coefficient, and viscosity. Even modest molar fractions of [bmim]+[PF6]− significantly affect the boiling point. The self-diffusion coefficient of water for the system with a lower concentration of ionic liquid is similar to the self-diffusion coefficient of neat water, and it decreases with increasing concentration of ionic liquid. Viscosity is investigated using equilibrium Green-Kubo relation and non-equilibrium molecular dynamics. In both cases, the viscosity coefficient increases with the increasing weight fraction of ionic liquid.
Keywords: ionic liquids; molecular dynamics; water; phase properties; transport