SKM 2023 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 12: Modeling and Simulation of Soft Matter II

CPP 12.4: Talk

Monday, March 27, 2023, 16:00–16:15, MER 02

Simulation of diblock-copolymer membrane fabrication — •Niklas Blagojevic und Marcus Müller — Universität Göttingen, Institut für Theoretische Physik

Diblock copolymers can be used to create integral asymmetric membranes used for ultrafiltration purposes -- for example water purification. The combination of evaporation-induced self assembly (EISA) and non-solvent induced phase separation (NIPS) is a promising way for efficient membrane fabrication. The importance of different time- and length-scales makes it difficult to investigate the influence of processing parameters and molecular architecture in experiments. We use a coarse-grained particle based model in conjunction with the Single-Chain in Mean Field (SCMF) algorithm to simulate membrane fabrication with EISA and SNIPS to understand how the membrane structure is formed and how it can be tailored by different processing parameters and varying molecular architecture. For example, we find that nonsolvent macrovoids in the membrane substructure coarsen with an increasing distance into the membrane, while an increasing incompatiblity between nonsolvent and polymer leads to more narrow and straight macrovoids.