Molecular dynamics simulations of the morphology formation under evaporation
Title: Molecular dynamics simulations of the morphology formation under evaporation
DNr: NAISS 2024/5-326
Project Type: NAISS Medium Compute
Principal Investigator: Andrea Muntean <>
Affiliation: Karlstads universitet
Duration: 2024-07-01 – 2025-07-01
Classification: 10304


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 research group 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 and Monte Carlo simulations offer good tools to complement the experiments and the first principle calculations in this field. The goal of this project is to use molecular simulations as a tool for understanding morphology formation in materials that are relevant for photovoltaic applications. We also wish to build up knowledge and establish a framework for multi-scale simulations of these systems, ranging from first-principle calculations to the mesoscale. One example for such a multi-scale approach is the calculation of effective interaction parameters between molecules of interest and using the results as input for mesoscale simulations for computing phase separated morphologies upon evaporation, in close relation to the experimental investigations. We also plan to produce the systems to be investigated (small molecule electron-acceptors and electron-donor polymers/oligomers) via alternative routes: i) using a 21-steps protocol to obtain a well mixed bulk system and ii) using a protocol for evaporation of the solvent. The comparison of the systems produced will provide new insights in computed materials properties depending on the followed route to produce the materials 'in silico'.