Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 31: Modeling and Simulation of Soft Matter I (joint session CPP/DY)

CPP 31.5: Vortrag

Dienstag, 13. März 2018, 15:15–15:30, PC 203

Kinetics of defects in self-assembled block-copolymers using continuum models — •Juan Carlos Orozco Rey and Marcus Mueller — University of Goettingen, Institute of Theoretical Physics, Goettingen, Germany

The computational study of directed self-assembled (DSA) of copolymeric materials is a challenging task due to the disparity of length scales involved in the structure formation process. Fast simulation techniques, which enable us to conciliate the periodicity of the self-assembled structures with the large scale of devices targeted in the manufacturing of these materials, are of significant interest. Continuum models provide the highest level of coarse-graining where the polymer system is no longer described by the molecular degrees of freedom but only in terms of a local collective variable - the difference in composition. We study the ability of two continuum models - Ohta-Kawasaki and Swift-Hohenberg - to describe key aspects of defects and their dynamics: the limits of stability, the shape of the internal AB interfaces and the kinetics of motion.

We use particle-based simulations and self-consistent field theory to compare and identify the most promising model for the study of DSA. We show that in spite of the caveats of a highly coarse-grained description, a continuum model provides valuable insights into the kinetics of self-assembly as well as into the surface-directed structure formation of device-oriented structures like T-junctions. The combination with more detailed models enables us to gain better understanding of the process while reducing the computational cost.