Dresden 2026 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 3: French-German Session: Membranes and Porous Materials I

CPP 3.2: Vortrag

Montag, 9. März 2026, 10:00–10:15, ZEU/LICH

Optimizing the Fabrication of Isoporous Block Copolymer Membranes by Concurrent Multi-fidelity Simulations — •Gregor Häfner and Marcus Müller — Institute for Theoretical Physics, University of Göttingen, Germany

Integral-asymmetric copolymer membranes promising promising class of functional macromolecular systems with diverse potential applications, including water purification and protein separation. Their fabrication is a two-step process: solvent evaporation and subsequent nonsolvent-solvent exchange to create an isoporous top-layer, and a spongelike substructure. We model the process using two complementary schemes -- a highly coarse-grained, particle-based model that treats the polymer chains directly, and a continuum model, describing the system only by its concentration fields. To exploit the accuracy of the former while retaining the efficiency of the latter, we couple these for a concurrent multi-fidelity simulation. The continuum simulation treats the whole system, spawning a particle-based simulation in the region of its lowest accuracy. For this, a neural network is employed to estimate the future error and guide the decision of the subdomain position. We achieve a tenfold increase in computational efficiency compared to pure particle-based simulations, enabling us to investigate large film depths. Our simulations delineate a process window for successful membrane fabrication, which fully match the experimentally accessible parameters, showing an isoporous top layer, a porous substructure and finger-like macrovoids, allowing us to guide experimental membrane optimization.

Keywords: polymer membrane; solvent evaporation; phase inversion; multi-scale simulation; machine-learning