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Andrea Muntean: Theoretical Chemistry seminar


From: 2021-10-26 14:15 to 15:00
Place: KC:F
Contact: martin [dot] trulsson [at] teokem [dot] lu [dot] se
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A Theoretical Chemistry seminar by Senior Lecturer Andrea Muntean, Karlstad University.

Title: Molecular and lattice modelling of the morphology formation from ternary mixtures during evaporation of one component

Abstract: We study the morphology formation in a three state lattice system subjected to the evaporation of one component. Our aim is to understand the parameters that govern morphology formation from a ternary mixture upon evaporation, as it is the case in the fabrication of thin films from solution for organic photovoltaics. We use a generalized version of the Potts and Blume-Capel models in 2D, with the Monte Carlo Kawasaki-Metropolis algorithm, to simulate the phase behaviour of a ternary mixture upon evaporation of one of its components. The three components in the Blume-Capel dynamics correspond to the electron-acceptor, electron-donor and the solvent molecules, respectively, in a ternary mixture used in the preparation of the active layer films in an organic solar cell. Further, we introduce parameters that account for the relative composition of the mixture, temperature, and the interaction between the species in the system. We identify the parameter regions that are prone to facilitate the phase separation and study the types of formed configurations. We show that even a relatively simple model, as the present one, can generate key morphological features, similar to those observed in experiments, which proves the method valuable for the study of complex systems. The model is being extended to include interactions on multiple scales and include effective parameters extracted from molecular simulations.