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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Poster II

CPP 21.27: Poster

Tuesday, March 19, 2024, 18:00–20:00, Poster E

Energy conversion during microphase separation in polyoxyethylene-polyoxybutylene diblock copolymers modeled by self-consistent field theory — •Thore Pohl, Huichen Shu, and Michael Fischlschweiger — Clausthal University of Technology, Clausthal-Zellerfeld, Germany

The microscale phase behavior of polyoxyethylene-polyoxybutylene diblock copolymers is particularly intriguing and has already undergone thorough experimental investigation in the literature. Specifically, in-situ small-angle X-ray scattering (SAXS) has been employed to characterize phase transition temperatures and polymorphisms. Through these experiments, four distinct microstructures have been identified: cubic, hexagonal, lamellar, and bicontinuous-cubic. Modeling phase transitions, especially the spatial evolution of phases at a microscopic level, remains incomplete for this particular material system. One approach to modeling the polymorphic phase behavior of block copolymers involves utilizing self-consistent field theory (SCFT). Chemical information of the monads is encoded into a set of continuous sequence descriptor functions defined in the contour space domain. In this study, the three-dimensional microstructure and phase behavior of polyoxyethylene-polyoxybutylene diblock copolymers are computed. The interaction functional to be integrated incorporates one interaction energy parameter that is, herein determined inversely through experimental SAXS measurements. Phase change enthalpies for specific compositions and corresponding microstructures could be modeled using SCFT.

Keywords: Self-consistent field theory; energy conversion in block copolymers; phase transitions; polymorphism