Investigation on ionic liquids & ionanofluids as heat-transfer fluids by means of MD and CG computer simulations.
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. Modelling the HTFs allows a deeper insight into the underlying 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 modelled thermal gradient additionally the opportunity to study coupling effects, like thermophoresis. To gain a detailed knowledge about the underlying 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.