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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 50: Poster Session III

CPP 50.3: Poster

Dienstag, 17. März 2020, 14:00–16:00, P1C

The free-energy profile of a copolymer micelle fusing with a homopolymer interface — •Niklas Blagojevic und Marcus Müller — Georg-August Universität, Göttingen, Institut für Theoretische Physik

In a blend containing immiscible A and B homopolymers, the polymers will phase-separate and form domains. If the blend also contains the corresponding AB diblock copolymers, the copolymers will segregate to the interface between the immiscible homopolymers and reduce the interface tension. In order to deliver the copolymers to the interface, micelles that form in one phase have to move to the interface and fuse. The movement of the micelles is protracted, and the fusion of the micelles with the AB interface is characterized by a free-energy barrier. Here, we will focus on the fusion barrier and gain insight into the free-energy landscape, and its dependence on the system parameters, and the molecular asymmetry of the diblock copolymer. Explicitly, we will study the minimum free-energy path (MFEP), ie. the most probable transition pathway, that connects these two states on the free-energy landscape and obtain the concomitant free-energy profile along the pathway. To do so, we will use highly parallelizable particle-based SCMF (Single-Chain in Mean Field) simulations in conjunction with Umbrella-sampling and the String-method to calculate the MFEP. For this purpose, we will investigate the the accuracy of the Umbrella-sampling as a function of the simulation parameters, such that an optimal sampling takes place.