Multiscale Modeling Approach of Multicompartment Micellization towards Nano-Reactor Application*

Recently, multicompartment micelle (MCM) consisting of multiblock copolymers has attained lots of attention due to its application towards nanoscale molecular reactor. In order to successfully achieve such molecular reactor via multicompartment micelle, we need to have a theoretical/computational way to quantitatively predict the micelle structure from the chemical structures of monomeric units in multiblock copolymers. Although Flory-Huggins Chi parameter has been widely used in numerous experimental/theoretical studies, it should be noted that a method for chemical structure based assessment of Chi parameter has not been thoroughly completed yet. Therefore, the overarching goal in this study is to establish a computational method for quantitative assessment of Chi parameter for molecular pairs using DFT and molecular mechanics simulation. Through this study, interaction energy density and coordination number have been revisited and the molecular volume ratio is newly considered into our computational procedure. After calculating a set of chi parameters for a multiblock copolymer in the presence of solvent, we perform DPD simulations for actual multicompartment micelle formation.