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@ARTICLE{Ronsin:903149,
      author       = {Ronsin, Olivier J. J. and Jang, DongJu and Egelhaaf,
                      Hans-Joachim and Brabec, Christoph J. and Harting, Jens},
      title        = {{P}hase-{F}ield {S}imulation of {L}iquid–{V}apor
                      {E}quilibrium and {E}vaporation of {F}luid {M}ixtures},
      journal      = {ACS applied materials $\&$ interfaces},
      volume       = {13},
      number       = {47},
      issn         = {1944-8244},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2021-04873},
      pages        = {55988 - 56003},
      year         = {2021},
      abstract     = {In solution processing of thin films, the material layer is
                      deposited from a solution composed of several solutes and
                      solvents. The final morphology and hence the properties of
                      the film often depend on the time needed for the evaporation
                      of the solvents. This is typically the case for organic
                      photoactive or electronic layers. Therefore, it is important
                      to be able to predict the evaporation kinetics of such
                      mixtures. We propose here a new phase-field model for the
                      simulation of evaporating fluid mixtures and simulate their
                      evaporation kinetics. Similar to the Hertz–Knudsen theory,
                      the local liquid–vapor (LV) equilibrium is assumed to be
                      reached at the film surface and evaporation is driven by
                      diffusion away from this gas layer. In the situation where
                      the evaporation is purely driven by the LV equilibrium, the
                      simulations match the behavior expected theoretically from
                      the free energy: for evaporation of pure solvents, the
                      evaporation rate is constant and proportional to the vapor
                      pressure. For mixtures, the evaporation rate is in general
                      strongly time-dependent because of the changing composition
                      of the film. Nevertheless, for highly nonideal mixtures,
                      such as poorly compatible fluids or polymer solutions, the
                      evaporation rate becomes almost constant in the limit of low
                      Biot numbers. The results of the simulation have been
                      successfully compared to experiments on a
                      polystyrene–toluene mixture. The model allows to take into
                      account deformations of the liquid–vapor interface and,
                      therefore, to simulate film roughness or dewetting.},
      cin          = {IEK-11},
      ddc          = {600},
      cid          = {I:(DE-Juel1)IEK-11-20140314},
      pnm          = {1215 - Simulations, Theory, Optics, and Analytics (STOA)
                      (POF4-121) / DFG project 449539983 - Prozess-Struktur
                      Relationen für die lösungsmittelbasierte organische
                      Photovoltaik},
      pid          = {G:(DE-HGF)POF4-1215 / G:(GEPRIS)449539983},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {34792348},
      UT           = {WOS:000751894800019},
      doi          = {10.1021/acsami.1c12079},
      url          = {https://juser.fz-juelich.de/record/903149},
}