Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • apa.csl
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
3D morphology formation in a mixture of three differently averse components
Sapienza Universit`a di Roma, Italy.ORCID iD: 0000-0003-3673-2054
Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Mathematics and Computer Science (from 2013).ORCID iD: 0000-0002-9185-4209
University of Colorado Boulder.ORCID iD: 0000-0003-4113-0357
Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Mathematics and Computer Science (from 2013).ORCID iD: 0000-0002-1160-0007
Show others and affiliations
2025 (English)In: Modelling and Simulation in Materials Science and Engineering, ISSN 0965-0393, E-ISSN 1361-651X, Vol. 33, no 5, article id 055014Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2025. Vol. 33, no 5, article id 055014
Keywords [en]
phase separation, ternary mixture, morphology formation in 3D, Blume–Capel model, coupled non-local parabolic system, Monte Carlo method, finite volume approximations
National Category
Physical Sciences
Research subject
Mathematics; Physics
Identifiers
URN: urn:nbn:se:kau:diva-105315DOI: 10.1088/1361-651x/ade4e6ISI: 001514509900001Scopus ID: 2-s2.0-105009138858OAI: oai:DiVA.org:kau-105315DiVA, id: diva2:1970764
Funder
Swedish Energy Agency, 52693-1Available from: 2025-06-17 Created: 2025-06-17 Last updated: 2026-03-12Bibliographically approved
In thesis
1. A finite volume scheme for a conservative hydrodynamic limit of the Kac-Blume-Capel model: Convergence, parameter stability and simulation
Open this publication in new window or tab >>A finite volume scheme for a conservative hydrodynamic limit of the Kac-Blume-Capel model: Convergence, parameter stability and simulation
2026 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

Morphology formation in thin films produced from a ternary solution is crucial for the performance of organic solar cells. Both the separation of excitons into free charges as well as the charge transport that follows depend on the shape and connectivity of the distinct polymer regions (the morphology).In this thesis, we study morphology formation from two different perspectives:A lattice-based Blume-Capel model with Kawasaki dynamics, and then a continuum system of coupled parabolic equations with nonlinear and nonlocal drift. The objective of this licentiate thesis is to represent morphology formation in three space dimensions using these two models. We relate our work to previous two-dimensional results for different parameter regimes. At the technical level, we construct a semi-discrete finite volume scheme to approximate the weak solution of our continuum model and implement it in Julia. We prove a convergence result of our semi-discrete scheme as well as a stability result of the weak solution with respect to temperature variations - a key parameter in the model. Looking at both the lattice model and the continuum parabolic system, we quantify and compare growth rates of the formed domains. Finally, we perform numerical experiments confirming convergence of our scheme and the effect of parameters on the obtained solution. These results provide a solid foundation for future extensions, including the evaporation of a mixture component. 

Place, publisher, year, edition, pages
Karlstad: Karlstads universitet, 2026. p. 18
Series
Karlstad University Studies, ISSN 1403-8099 ; 2026:21
Keywords
morphology formation, ternary mixture, domain growth, nonlinear parabolic system, nonlocal drift, weak solution, finite volume approximation, Blume-Capel model, Kawasaki dynamics
National Category
Computational Mathematics
Research subject
Mathematics
Identifiers
urn:nbn:se:kau:diva-109263 (URN)10.59217/aqna3840 (DOI)978-91-7867-690-3 (ISBN)978-91-7867-691-0 (ISBN)
Presentation
2026-05-08, Fryxellsalen, 1B306, Karlstads Universitet, Karlstad, 10:00 (English)
Opponent
Supervisors
Funder
Swedish Energy Agency, 52693-1
Available from: 2026-05-06 Created: 2026-03-12 Last updated: 2026-05-08Bibliographically approved

Open Access in DiVA

fulltext(6765 kB)122 downloads
File information
File name FULLTEXT01.pdfFile size 6765 kBChecksum SHA-512
9635dbc0d2a0a0c44329b776ff65c739122ee2c70db83eb558a7265f1b527d5bb97c5b932e9856ee1635fa26d27e65c410205ce1a5e973190a7e0841c1d5d177
Type fulltextMimetype application/pdf

Other links

Publisher's full textScopus

Authority records

Jävergård, NicklasMuntean, AdrianMuntean, Stela Andrea

Search in DiVA

By author/editor
Cirillo, Emilio N. M.Jävergård, NicklasLyons, RaineyMuntean, AdrianMuntean, Stela Andrea
By organisation
Department of Mathematics and Computer Science (from 2013)Department of Engineering and Physics (from 2013)
In the same journal
Modelling and Simulation in Materials Science and Engineering
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
Total: 126 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 280 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • apa.csl
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf