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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 69: Focus: Fundamentals of molecular liquids, ionic liquids and mixtures II
CPP 69.1: Hauptvortrag
Mittwoch, 18. März 2020, 15:00–15:30, ZEU 222
Modelling and Simulation of Organic Ionic Liquids — •Pietro Ballone — School of Physics, University Collge Dublin, Dublin 4, Ireland
Organic ionic compounds whose melting point falls below the conventional limit TM≤ 400K, also known as room temperature ionic liquids (RTILs), represent a vast class of systems whose properties have been extensively investigated by experiments and simulations in view of applications as innovative solvents in industrial processes, as electrolytes, as lubricants and lubricant additives. Moreover, their selective interactions with biomolecules, providing further prospects for applications in pharmachology and biophysics.
I will briefly discuss the models used to describe these systems, and review selected simulation studies of RTILs in the electro-chemical context and in biophysics.
At the atomistic level, current models relies on either ab-initio (density functional) methods, or empirical force fields. I will briefly discuss the prospects and the challenges of polarisable force fields and especially of coarse grained models.
On the simulation side, I will present results on systems of interest as proton conductor electrolytes, covering in particular their water absorption and surface properties. Moreover, I will present simulation results relevant for biophysics, focusing on the effect of RTILs on biomembranes, of interest for pharmacology and toxicology, and analysing the ability of RTILs to either prevent or enhance the formation of amyloid fibrils.