Multiscale Modeling of Multicompartment Micelle Consisting of Block Copolymers*

In this work, we present a procedure for estimating the Flory-Huggins χ-parameter for use in atomistic and mesoscale molecular simulations for multicompartment micelle consisting of multiblock copolymers. In particular, we propose improvements upon traditional Flory-Huggins theory by considering coordination number correction, dielectric screening, and molecular volume normalization. We apply this technique to several test systems. Our results demonstrate that the newly developed procedure offers high precision and consistency in predicting the Flory-Huggins χ-parameter for miscibility analysis. In addition, we discuss the application of multicompartment micelle for nano-reactor. For this, 1) we characterize the transport of small molecules through the multicompartment micelle; 2) we introduce photo-responsive chemical structure to transform the structure of micelle. From this study, we conclude that a set of well-determined χ-parameters enables the molecular design of multiblock copolymer for variety of applications utilizing molecular self-assembly.