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  • 1.
    Cirillo, Emilio N.M.
    et al.
    Sapienza Universit`a di Roma, Italy.
    Colangeli, Matteo
    Moons, Ellen
    Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Engineering and Physics (from 2013).
    Muntean, Adrian
    Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Mathematics and Computer Science (from 2013).
    Muntean, Stela Andrea
    Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Engineering and Physics (from 2013).
    van Stam, Jan
    Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Engineering and Chemical Sciences (from 2013).
    A lattice model approach to the morphology formation from ternary mixtures during the evaporation of one component2019In: The European Physical Journal Special Topics, ISSN 1951-6355, E-ISSN 1951-6401, Vol. 228, no 1, p. 55-68Article in journal (Refereed)
    Abstract [en]

    Stimulated by experimental evidence in the field of solution-born thin films, we study the morphology formation in a three state lattice system subjected to the evaporation of one component. The practical problem that we address is the understanding of the parameters that govern morphology formation from a ternary mixture upon evaporation, as is the case in the fabrication of thin films from solution for organic photovoltaics. We use, as a tool, 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 components with spin 1, −1 and 0 in the Blume-Capel dynamics correspond to the electron-acceptor, electron-donor and solvent molecules, respectively, in a ternary mixture used in the preparation of the active layer films in an organic solar cell. Furthermore, we introduce parameters that account for the relative composition of the mixture, temperature, and interaction between the species in the system. We identify the parameter regions that are prone to facilitate the phase separation. Furthermore, we study qualitatively 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.

  • 2.
    Duong, M. H.
    et al.
    University of Warwick, UK.
    Muntean, Adrian
    Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Mathematics and Computer Science (from 2013).
    Richardson, Omar
    Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Mathematics and Computer Science (from 2013).
    Discrete and continuum links to a nonlinear coupled transport problem of interacting populations2017In: The European Physical Journal Special Topics, ISSN 1951-6355, E-ISSN 1951-6401, Vol. 226, no 10, p. 2345-2357Article in journal (Refereed)
    Abstract [en]

    We are interested in exploring interacting particle systemsthat can be seen as microscopic models for a particular structure ofcoupled transport flux arising when different populations are jointlyevolving. The scenarios we have in mind are inspired by the dynamicsof pedestrian flows in open spaces and are intimately connectedto cross-diffusion and thermo-diffusion problems holding a variationalstructure. The tools we use include a suitable structure of the relativeentropy controlling TV-norms, the construction of Lyapunov functionalsand particular closed-form solutions to nonlinear transport equations,a hydrodynamics limiting procedure due to Philipowski, as wellas the construction of numerical approximates to both the continuumlimit problem in 2D and to the original interacting particle systems.

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