The relatively new area of immobilized-catalysis multicompartment micelle nanoreactors holds great potential in the fields of reaction compartmentalization and tandem catalysis. From a computational perspective, investigating the potential of micelles as nanoreactors requires block copolymer miscibility analysis on both a fully atomistic and a mesoscale basis; this information is used to carry out mesoscale simulations of micelle self-assembly.<br/><br/>Extensive work has already been completed in this group to establish a robust method of computational Flory-Huggins χ-parameter analysis for a given pair of molecules. We have applied this method of miscibility analysis to candidates for a micelle nanoreactor. Further, mesoscale techniques such as dissipative particle dynamics (DPD) have already been demonstrated within our work to generate excellent micellization simulations with extensive self-assembly given atomistic miscibility data.<br/><br/>Through the use of such mesoscale techniques as DPD, we propose to study the transport phenomena of various species through a micelle system composed of hydrophilic, lipophilic, and fluorophilic blocks. The proposed study includes possible reactant/product transport kinetics. Given that the constituent molecular morphology has a marked effect on micelle self-assembly, we also propose to investigate the effects of micelle microstructure on transport phenomena, with block order and block length ratios as candidate vectors of analysis.

Transport properties in micelle nanoreactors: Molecular modeling approach

255th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.