Multiscale simulations on the structure and dynamics of ionic liquids

• Antragsteller: Professor Dr. Robert Berger; Professor Dr. Luigi Delle Site; Professor Dr. Christian Holm
• Fachliche Zuordnung: Theoretische Chemie: Elektronenstruktur, Dynamik, Simulation
• Förderung: Förderung von 2007 bis 2010
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 40095766

We will develop a multiscale approach capable of predicting the bulk and the molecular structure of ionic liquids and some of their micro- and macroscopic properties. Our 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 (plain waves and Car-Parrinello methods) up to classical atomistic molecular dynamics simulations and possibly beyond to coarse grained models. We will start from the Ǻngström length scale with the individual ions and ion pairs and then successively develop effective potentials representing accurately the small systems to be able to simulate progressively 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-Verfahren: Sachbeihilfen