A5 (E): Heat transfer in polymer nanocomposites
A multiscale approach to heat transfer in soft matter will be developed. In particular, coarse-grained models of polymer nanocomposites including graphite flakes will be built and employed to obtain and characterize relaxed structures of such materials. Atomistic details will be reinserted in these structures and heat transfer will be characterized at this level of description to obtain reference data. Then, the question will be addressed how the coarse-grained models have to be modified in order to characterize heat transport in the nanocomposites directly at the coarsened level of description.
This project has ended in June 2018.
Communication: Is a coarse-grained model for water sufficient to compute Kapitza conductance on non-polar surfaces?
The Journal of Chemical Physics 147 (15), 151102 (2017);
URL: http://aip.scitation.org/doi/10.1063/1.5003199 doi:10.1063/1.5003199
Thermodynamics of atomistic and coarse-grained models of water on nonpolar surfaces
The Journal of Chemical Physics 147 (7), 074702 (2017);
URL: http://dx.doi.org/10.1063/1.4999337 doi:10.1063/1.4999337
Revisiting the droplet simulation approach to derive force-field parameters for water on molybdenum disulfide from wetting angle measurements
The Journal of Chemical Physics 145 (16), 164705 (2016);
URL: http://scitation.aip.org/content/aip/journal/jcp/145/16/10.1063/1.4966215 doi:10.1063/1.4966215
Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method
The Journal of Chemical Physics 143 (24), 243135 (2015);
Parametrizing Nonbonded Interactions from Wetting Experiments via the Work of Adhesion: Example of Water on Graphene Surfaces
J. Phys. Chem. C 119 (51), 28470-28481 (2015);
- Dr. Frédéric Leroy
- Institut für Physikalische Chemie
- Technische Universität Darmstadt
- Alarich-Weiss-Str. 4
- D-64287 Darmstadt
- Tel: +49 6151 16 5289