Process-directed self-assembly of copolymer materials

The free-energy landscape of multi-component polymer systems is rough and characterized by multiple metastable minima. It depends on thermodynamic control parameters such as temperature or pressure/strain. Process-directed self-assembly refers to processes that reproducibly trap the kinetics of structure formation that ensues after a sudden change (“quench”) of the thermodynamic state into a desired, (meta)stable target state [1]. Copolymer materials are ideal model systems to explore how one can deterministically direct the assembly of multicomponent polymer systems because the lifetime of metastable structures is large and an accurate mean-field description (SCFT) for equilibrium properties is available.
The talk will discuss computational challenges for predicting the kinetics of process-directed self-assembly of copolymers by particle-based and continuum models [2-5] such as the coupling between the time evolution of the morphology and the underlying diffusive dynamics of the copolymers [4,5], and the role of nonequilibrium molecular conformations [3]. Applications to the formation of nonequilibrium morphologies with unusual periodic or helical structures in the bulk or confined geometry will be presented [5-7].

[1] M. Müller, Prog. Polym. Sci. 101, 101198 (2020)
[2] M. Müller and J.C. Orozco Rey, Mol. Syst. Des. Eng. 3, 295 (2018)
[3] M. Müller, P. Sollich, D.W. Sun, Nonequilibrium molecular conformations in polymer self-consistent field theory, preprint
[4] G. Wang, Y. Ren, and M. Müller, Macromolecules 52, 7704 (2019)
[5] J. Rottler and M. Müller, ACS Nano 10.1021/acsnano.0c06433
[6] L. Schneider, G. Lichtenberg, D. Vega, and M. Müller, Symmetric diblock copolymers in cylindrical confinement: A way to chiral morphologies? ACS Appl. Mater. Interfaces in press
[7] D.W. Sun and M. Müller, Phys. Rev. Lett. 118, 067801 (2017)