Investigations on Heat-Transfer Fluids by means of Computer Simulations: Fokus on Ionic Liquids and Ionanofluids

• Applicant: Dr. Frank Römer
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Inorganic Molecular Chemistry - Synthesis and Characterisation ; Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
• Term: from 2015 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 280542941

The project is about theoretical investigations on heat-transfer fluids (HTFs) by means of computer simulations. In practical applications, from cooling devices to solar energy collection, the thermophysical properties of the HTFs, like heat conduction and heat capacity, are of crucial significance. Modeling the HTFs allows a deeper insight into the underlaying mechanisms, of for example the heat conduction, on an atomistic respectively molecular level. The non-equilibrium molecular dynamics (NEMD) method, intended to use here, provides through the explicit modeled thermal gradient additionally the opportunity to study coupling effects, like thermophoresis. To gain a detailed knowledge about the underlaying mechanisms, as well as whose dependency on molecular structure respectively composition, and the impact on the thermophysical properties, is vital for a purposive design of HTFs. Here we focus on ionic liquids (ILs) and suspensions of nano-particles in ionic liquids, so called ionanofluids or nano-particle-enhanced ILs (NEILs) as HTFs. Research focus 1 is concerned about pure ILs and the effect of different anion or cation types of the ILs and furthermore the influence of impurities, like water, chloride ions or organic solvents e.g., on the thermophysical properties. Research focus 2 is on NEILs and the additional effects and mechanisms due to the interactions of the ILs with nano-particles, which lead to the significant increase in thermal conductivity as it was shown in experiments.

• DFG Programme: Research Grants