Assessing the Capabilities of the Sharp-Interface Gradient-Based Theoretical Framework for the Simulation of Free-Surface Block Copolymers

Recently a sharp-interface gradient-based theoretical framework for the simulation of free-surface block copolymers within the Self-Consistent Field Theory was proposed [1,2]. In this talk, we present the results for the simulation of step edges in polymer thin films using this method. First, in the case of relatively low values of the polymer-air surface tension the results are compared to those obtained using the conventional approach based on adding ``air molecules'' to the system and discuss the differences in morphologies produced by the two methods. Then, we analyze the morphologies of step edges and construct phase diagrams in the case of high (more realistic) surface tensions, which are not easily accessible by the conventional approach.

1 Ouaknin, G., Laachi, N., Bochkov, D., Delaney, K., Fredrickson, G.H. and Gibou, F., 2017. Functional level-set derivative for a polymer self consistent field theory Hamiltonian. Journal of Computational Physics, 345, pp.207-223.

2 Bochkov, D., Ouaknin, G. and Gibou, F., 2019. Simulation of Free Surface of Block Copolymers. In APS Meeting Abstracts.