Processes of structure formation in copolymer systems

by Niklas Blagojevic
Doctoral thesis
Date of Examination:2024-07-09
Date of issue:2024-11-15
Advisor:Prof. Dr. Marcus Müller
Referee:Prof. Dr. Marcus Müller
Referee:Prof. Dr. Matthias Krüger
Referee:Prof. Dr. Cynthia Volkert
Referee:Prof. Dr. Jörg Enderlein
Referee:Prof. Dr. Philipp Vana
Referee:Prof. Dr. Ulrich Parlitz
Referee:Prof. Dr. Peter Sollich
Persistent Address: http://dx.doi.org/10.53846/goediss-10872

 

 

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Abstract

English

Block copolymers exhibit complex properties, such as self-assembly capabilities and viscoelasticity, making them indispensable in various industries and scientific fields. Their ability to create ordered microscopic structures is essential for nanotechnology, biotechnology, and material science applications, such as filtration membranes, batteries, and lithography materials. However, theoretically describing and modeling their behavior is challenging due to intricate structure formation processes and complex free-energy landscapes. Gaining a deeper understanding of polymer behavior and processing can help develop new applications, improve existing technologies, and support sustainability goals. In this dissertation, I investigate the complex behavior of polymers, involving thermody- namic, kinetic, and hydrodynamic phenomena spanning broad time and length scales using advanced high-performance computing simulations. I employ particle-based simulation techniques, such as Monte Carlo and molecular dynamics simulations, to study polymeric systems, especially under external stimuli that mimic nonequilibrium processing conditions. For a deeper understanding, I develop new modeling techniques, including a complex lattice model for grain-boundary motion and free energy calculations. My research focuses on several phenomena and applications. One key area is the fabrication process of ultrafiltration membranes through solvent evaporation and nonsolvent- induced phase separation (SNIPS). My simulations aid in optimizing these membranes by providing insights into the concurrent structure formation processes during SNIPS, revealing factors that influence the resultant membrane structure. Additionally, I conduct a multiscale simulation study of orientation processes in cylinder- forming block copolymers. This provides detailed insights into the underlying free-energy landscape and allows the modeling of orientation processes on much larger scales. Under- standing these ordering processes is crucial for applications requiring uniform orientation, such as directed self-assembly and filtration membranes. In another project, I investigate the nonlinear dynamical behavior of polymer melts under oscillatory shear. Insights about this nonlinear behavior are essential for applications involving large mechanical stresses on polymeric systems, such as extrusion. Furthermore, I examine the impact of dynamic polymer properties on the orientation processes in lamellae-forming diblock copolymers under shear flow. This is relevant for applications where long-range order is desired, such as directed self-assembly. In conclusion, this dissertation provides detailed insights into processes within polymers and demonstrates how simulations advance the understanding of their complex behavior. Collaborations with experimental groups further highlight the role of simulations in advancing scientific knowledge and practical applications.
Keywords: Polymers; Computational Methods; Statistical Physics; Soft Matter; Simulation
 
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