Software: Phase-Field Simulations of Process-Structure relationship (PFSim-Prost) / HI ERN
Technique: Phase Field simulations of complex fluids and crystalline mixtures
Contact Person (Forschungszentrum Jülich): Hans-Joachim Egelhaaf (h.egelhaaf@fz-juelich.de), Olivier Ronsin (o.ronsin@fz-juelich.de)
Description: PFSim-Prost is a parallel phase-field code for the simulation of multicomponent and multiphase mixtures undergoing thermodynamic phase transformations, which is coupled to the equations for the dynamics of the fluid. It can handle evaporation, liquid-liquid phase separation and crystallization. Mass transport through diffusion as well as advection is considered. It can be used to investigate the morphology formation of thin films upon various processing steps like drying, solvent vapor annealing, thermal annealing as well as its stability during device usage. For instance, application to thin film processing in the fields of organic photovoltaics, perovskite photovoltaics, OLEDs, organic electronics, porous membrane fabrication are possible.
Specifications:
- Continuum mechanics simulation framework with diffuse interfaces
- Multicomponent phase-field solver based on the Cahn-Hilliard and Allen-Cahn equations, coupled to a fluid mechanics solver in the Stokes Limit.
- The number of materials is unlimited
- 1D, 2D, 3D geometries with different possible boundary conditions, including solvent evaporation.
- Parallel Finite Volume / Finite Difference implementation and advanced implicit time stepping schemes solved using parallel iterative or direct solvers.
- Free film surface
- Temperature- and composition-dependent kinetic properties and viscosity
