Development of new thermoelectric materials for transforming heat waste into electric power.
The research work is aiming to obtain polymer based compounds with organic/inorganic fillers for energy transferring materials known as thermoelectric materials. The project in question is very perspective for solving a very crucial problem of the era – the energy lack. So far, our research group mainly perform various experiments to obtain materials. From now on, to understand the results more deeply, the team requires modelling of the processes during the experiments and an influence of different factors such as temperature, ultrasound treatment, bond creating/breaking etc., which affect the results significantly. The calculations will consider a simultaneous impact of different-based fillers, increased temperature sourced from ultrasonication, the sonication itself, presence of solvent and possible overlap of HOMO and LUMO. There are a few scientific reports regarding this type of computation [1,2], but the conditions that were used in the publications are far from realistic and not as complicated as ours. DFT and DFT-based molecular dynamics calculations will be used for modeling the described processes. 1. G. Rupali, D. Bidisa, R.M. Mijanur. How does PEDOT combine with PSS Insights from experiment and theory // The royal society of chemistry – 2014. 2. T. J. Whitcher, W. S. Wong, A. N. Talik. Electrostatic model of the energy-bending within organic semiconductors: experiment and simulation // Journal of Physics: Condensed Matter – 28. 2016