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A mesoscopic lattice model for morphology formation in ternary mixtures with evaporation
Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Mathematics and Computer Science (from 2013). Università degli Studi dell’Aquila, Italy.ORCID iD: 0000-0002-9208-9123
indhoven University of Technology, The Netherlands.
Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Engineering and Physics (from 2013).ORCID iD: 0000-0001-9337-2249
Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Engineering and Physics (from 2013).ORCID iD: 0000-0002-1609-8909
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2023 (English)In: Communications in nonlinear science & numerical simulation, ISSN 1007-5704, E-ISSN 1878-7274, Vol. 119, article id 107083Article in journal (Refereed) Published
Abstract [en]

We develop a mesoscopic lattice model to study the morphology formation in inter-acting ternary mixtures with the evaporation of one component. As concrete potentialapplication of our model, we wish to capture morphologies as they are typically arisingduring the fabrication of organic solar cells. In this context, we consider an evaporatingsolvent into which two other components are dissolved, as a model for a 2-componentcoating solution that is drying on a substrate. We propose a 3-spins dynamics to describethe evolution of the three interacting species. As main tool, we use a Monte CarloMetropolis-based algorithm, with the possibility of varying the system’s temperature,mixture composition, interaction strengths, and evaporation kinetics. The main novelty isthe structure of the mesoscopic model – a bi-dimensional lattice with periodic boundaryconditions, divided into square cells to encode a mesoscopic range interaction amongthe units. We investigate the effect of the model parameters on the structure of theresulting morphologies. Finally, we compare the results obtained with the mesoscopicmodel with corresponding ones based on an analogous lattice model with a short rangeinteraction among the units, i.e. when the mesoscopic length scale coincides with themicroscopic length scale of the lattice.

Place, publisher, year, edition, pages
Elsevier, 2023. Vol. 119, article id 107083
Keywords [en]
Concrete mixtures, Crystal lattices, Morphology, Organic solar cells, Superconducting materials, Coating solution, Interacting species, Lattice models, Mesoscopic lattice model, Mesoscopic modeling, Mesoscopics, Metropolis algorithms, Morphology formation, System temperature, Ternary mixtures, Evaporation
National Category
Condensed Matter Physics
Research subject
Mathematics
Identifiers
URN: urn:nbn:se:kau:diva-93041DOI: 10.1016/j.cnsns.2023.107083ISI: 000921248500001Scopus ID: 2-s2.0-85145774625OAI: oai:DiVA.org:kau-93041DiVA, id: diva2:1730010
Funder
Karlstad UniversitySwedish National Infrastructure for Computing (SNIC), 2020/9-178+10-94, 2022/22-1171Swedish National Space Board, 174/19Knut and Alice Wallenberg Foundation, 2019.0059Swedish Research Council, 2018-03648Available from: 2023-01-23 Created: 2023-01-23 Last updated: 2023-02-23Bibliographically approved

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Setta, MarioMuntean, Stela AndreaMoons, Ellenvan Stam, JanMuntean, Adrian

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