(685f) Multiscale Modeling of Multicompartment Micelle Nanoreactors

In recent years, research in industrial applications of polymeric materials has begun to explore the field of immobilized catalysis. In particular, the idea of catalysts bound to a micelle backbone, creating a nanoscale molecular reactor (commonly referred to as nanoreactor), has become an area of great interest. From a computational perspective, investigating the potential of micelles as nanoreactors requires analyzing the miscibility of block copolymers, both on a fully atomistic and on a mesoscale basis.

Extensive work has already been completed in this group to establish a robust method of estimating the Flory-Huggins χ interaction parameter for a given pair of molecules in order to probe polymer-polymer miscibility; this information is necessary for preparing coarse-grained molecular simulations (e.g., micellization simulations). In our present work, we apply miscibility analyses to a relatively nascent technology in immobilized catalysis science, viz. the multicompartment micelle nanoreactor. This technology offers a way to harness both the enhanced reactivity of homogeneous catalysis andthe ease of separation traditionally enjoyed by heterogeneous catalysis.

Through the use of mesoscale calculations, we will study the feasibility of a three-compartment micelle nanoreactor composed of hydrophilic, lipophilic, and fluorophilic blocks. Both aromatics and alkyls will be explored for the fluorophilic block, in order to find the polymer architecture which allows for maximum phase segregation. Additionally, we will investigate reactant and product diffusion through the micelle compartments in order to explore potential applications of this technology to polymer production. We hope to demonstrate the viability of a micelle nanoreactor capable of reaction compartmentalization and tandem catalysis, two hugely promising capabilities for highly selective multistep-catalyzed reactions in polymer science and manufacturing.