Molecular dynamics simulations of the morphology formation under evaporation

SNIC 2019/7-48


SNIC Small Compute

Principal Investigator:

Andrea Muntean


Karlstads universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics




Understanding the morphology of thin films that are formed during the evaporation of the solvent from a ternary solution is of crucial importance for improving the active layer in photovoltaics. At Karlstad University, in the groups of Prof. E. Moons and Prof. J. van Stam, there is a sustained effort to understand the morphologies formed from polymer-fullerene-solvent and polymer-polymer-solvent solutions. Molecular interactions are very important in this process and their understanding is necessary for predicting the structure formation in thin films. Molecular dynamics simulations offer a good tool to complement the experiments in this field. The goal of this project is to build up knowledge and establish the platform for further investigations of morphology in the active layer in organic photovoltaics. We start by trying to replicate the results obtained in Groningen, NL, in the group of Prof. S.J.Marrink (J.AM.Chem.Soc. 2017, 139, 3697-3705) and adapting the simulations for specific questions and for specific systems as studied at Karlstad University. We will perform atomistic and coarse-grained molecular dynamics simulations of the evaporation of solvent from a ternary solution (polymer-fullerene-solvent) and study the structures formed in the thin film.