Work

3D morphology formation in a mixture of three differently averse components

Year: 2025

Type: article

Abstract: Film formation from solvent evaporation in polymer ternary solutions is relevant for several technological applications, such as the fabrication of organic solar cells. The performance of the final device will strongly depend on the internal morphology of the obtained film, which, in turn, is affected by the processing conditions. We are interested in modeling morphology formation in 3D for ternary mixtures using both a lattice model and its continuous counterpart in the absence of evaporation. In our previous works, we found that, in 2D, both models predict the existence of two distinct regimes: (i) a low-solvent regime, characterized by two interpenetrated domains of the two polymers, and (ii) a high-solvent regime, where isolated polymer domains are dispersed in the solvent background. In the significantly more intriguing 3D case, we observe a comparable scenario both for the discrete and the continuous model. The lattice model reveals its ability to describe morphology formation even in the high solvent content 3D case, in which the three-dimensional nature of space could have prevented cluster formation. To realize the simulations we have written specific codes using the languages C and julia. The codes closely follows the algorithmic dynamics governing the lattice and the continuum model.

Source: Modelling and Simulation in Materials Science and Engineering

DOI: 10.1088/1361-651x/ade4e6

Authors: Emilio N M Cirillo, Nicklas Jävergård, Rainey Lyons, Adrian Muntean, Stela Andrea Muntean

Institutions: Sapienza University of Rome, Karlstad University, University of Colorado Boulder

Language: English

Topic: Block Copolymer Self-Assembly

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,325

Funders: Energimyndigheten, Ministero dell'Università e della Ricerca