Multiscale modeling of multicompartment micelles: Influence of triblock and tetrablock polymer architecture on morphological variation

Computational chemistry;Catalysis science;Simulation;Molecular simulation;Molecular dynamics;Dissipative particle dynamics;DPD;Micelle;Micelle nanoreactor;Multicompartment micelle;Micelle morphology

Callaway, Connor Patrick ; Jang, Seung Soon Materials Science and Engineering Lin, Zhiqun Russo, Paul S. Yao, Donggang Jones, Christopher W. ; Jang, Seung Soon

University:Georgia Institute of Technology

Department:Materials Science and Engineering

关键词: Computational chemistry;    Catalysis science;    Simulation;    Molecular simulation;    Molecular dynamics;    Dissipative particle dynamics;    DPD;    Micelle;    Micelle nanoreactor;    Multicompartment micelle;    Micelle morphology;   

Others  :  https://smartech.gatech.edu/bitstream/1853/62734/1/CALLAWAY-DISSERTATION-2020.pdf

美国|英语

来源: SMARTech Repository

【 摘 要 】

Multicompartment micelles offer great potential for catalytic science, owing to their ability to sequester immobilized catalytic species into distinct chambers within the micelle. In multi-step reaction sequences that feature non-orthogonal reaction steps, multicompartment micelles help to maintain overall reaction efficiency or catalyst efficacy by confining reaction steps to distinct catalytic compartments and by guiding reactants and products through thermodynamic species flow throughout the micelle. The morphology of a multicompartment micelle thus directly influences its performance for catalytic applications. This work explores the relationships between block copolymer architecture and micelle morphology in order to allow the synthetic chemist greater control over morphology when synthesizing micelle systems. The chief results of this work include the development of a computational methodology for estimating the Flory-Huggins χ-parameter and the formulation of a structural parameter R which allows for the morphologies of multicompartment micelles to be predicted on the basis of the block copolymer architecture.