Viscosities and other dynamic properties of ionic liquids by molecular dynamics simulations and structure-properts relations

• Applicant: Professor Dr. Florian Müller-Plathe
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2006 to 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 28424076

Equilibrium and non-equilibrium molecular dynamics techniques are used to predict the shear viscosity and related dynamic properties (diffusion coefficients of the ions and solutes, re-orientation times, ionic conductivity) of roomtemperature organic ionic liquids. Variations, including unphysical variations, of the molecular models are carried out, in order to find the moleculararchitectural features and molecular dynamical processes, which have a dominating influence on the viscosity and other macroscopic dynamical and transport coefficients. Rational quantitative structure-property relations are used to describe the connection between viscosity and molecular features and to predict viscosities of new ionic liquids.

• DFG Programme: Priority Programmes
• Subproject of: SPP 1191: Ionic Liquids