Project: MESP - Modelling Ensembles of Semiconducting Polymers

Prace Call: 17th
ID: 2018184449, Leader: Alessandro Troisi
Affiliation: University of Liverpool, UK
Research Field: Chemical Sciences and Materials
Collaborators: Paola Carbone University of Manchester UK , Javier Burgos University of Liverpool UK , Maryam Reisjalali University of Liverpool UK
Resource Awarded: 35 Mil. core hours on Marconi - KNL


Promising results on the charge mobility displayed by conjugated polymers have generated a great interest in these materials. They have the potential to replace inorganic semiconductor in many applications (large scale devices, photovoltaics, sensing) where low manufacturing cost, flexibility or biocompatibility are important. However, the relation between conjugated polymer structure and charge mobility is not yet well understood, as good performance has been reported for both crystalline and amorphous polymers. Computational modelling of (semiconducting) polymers cannot follow the pace of experimental investigations, as the typical time to produce and characterise a new polymer in the laboratory is substantially lower than the times currently employed in producing an accurate computational model for any specific polymer. This project aims at drastically reducing the ordinary times employed in modelling a new polymer by investigating a novel hybrid atomistic and coarse-grained methodology that is particularly suitable for this class of materials where a complex conjugated unit (described atomistically) and long solubilizing side chains (to be described at a coarse grain level) are combined. Studying a large ensemble of materials it is also possible to develop hybrid potentials with a greater degree of transferability across materials containing similar units. With such (more approximated) potentials one can study polymers of similar chemical nature just by assembling previously parametrised coarse-grained units.