Multiscale simulations on the structure and dynamics of ionic liquids

• Applicants: Professor Dr. Robert Berger; Professor Dr. Luigi Delle Site; Professor Dr. Christian Holm
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2008 to 2016
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 92218816

We will continue to develop a multiscale approach capable of predicting the bulk and the molecular structure of ionic liquids. The idea is to treat selected ionic liquids within a sequential multiscale framework spanning from highly accurate ab initio methods (post Hartree-Fock) to medium scale density functional theory methods (Car-Parrinello molecular dynamics) up to classical atomistic molecular dynamics simulations and, possibly, beyond to coarse grained models. Therefore, we start from the Ångström length scale with the individual ions and ion pairs and, successively, develop effective potentials representing the small systems correctly. Progressively, we can simulate larger structures until length and time scales are reached which resolve most accurately the bulk properties and also the solvation structure with solutes. This procedure can be applied iteratively from the quantum system to the classical one and vice versa until an accurate ”modeling” description is achieved, satisfying in a reasonable way the main scales involved and providing the required framework for the prediction and interpretation of experimental results.

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