(740c) Atomistic Simulations of Lamellae-Forming PS-b-P2VP

Development of advanced functional polymeric materials is making use of multicomponent systems that phase separate into multiple domains, where interfaces play a critical role on the functionality of the devices created by such materials. A precise understanding of the relationship between molecular details and interfacial properties is a fundamental step towards rational material design. Computational studies of phase-separated polymer systems usually consist of field-theory or other coarse-grained approaches, where atomistic details are averaged out and lost. However, as modern devices and applications rely on phenomena where microscopic details can tip the balance toward faster, greener, and cheaper devices (photovoltaics, solid-state batteries, etc.), atomic-level resolution becomes important. With this in mind, we employ a multi-scale strategy to study the interfaces in a block copolymer lamellae morphology.

A backmapping approach was employed to generate an atomistic lamellae configuration from a coarse-grained lamellae morphology. The morphology was generated using the theoretically-informed coarse-grained (TICG) model and atomistic detail corresponding to poly(styrene-block-2-vinylpyridine) (PS-b-P2VP) was mapped onto it. Molecular dynamics (MD) simulations were performed on the atomistic PS-b-P2VP lamellae system. We focus on the fluctuations of the interface as well as the differences in mobility between the interface and bulk regions of the morphology. Dynamics for each block are compared to the dynamics of each respective homopolymer and to the disordered PS-b-P2VP system. Finally, we briefly discuss ion transport on a functionalized PS-b-P2VP lamellae system.