Characterization of nano-phase segregation in multicompartment micelle and its applications: Computational approaches

Molecular dynamics simulation;Density functional theory;Force field fitting;Multicompartment micelle;Nanoreactor;Nanophase segregation;Flory-huggins theory

Chun, Byeongjae ; Jang, Seung Soon Sholl, David S. Chemical and Biomolecular Engineering Behrens, Sven H. Meredith , James C. Jones, Christopher W. ; Jang, Seung Soon

University:Georgia Institute of Technology

Department:Chemical and Biomolecular Engineering

关键词: Molecular dynamics simulation;    Density functional theory;    Force field fitting;    Multicompartment micelle;    Nanoreactor;    Nanophase segregation;    Flory-huggins theory;   

Others  :  https://smartech.gatech.edu/bitstream/1853/54416/1/CHUN-DISSERTATION-2015.pdf

美国|英语

来源: SMARTech Repository

【 摘 要 】

Computational methodologies were employed to study a supramolecular micellar structure and its application, nanoreactor. This task was done through rigorous scale-up procedure using both atomistic and mesoscopic simulations. Primarily, density functional theory (DFT) calculation was used to characterize the smallest unit of complex molecules in the multicomponent mixture system. The following step involved transferring the information achieved by DFT calculation to larger scale simulation, such as molecular dynamics (MD) simulation. Lastly, based on the atomistic simulation results, we performed a series of dissipative particle dynamics (DPD) simulations to study a full body of polymeric multicompartment micelle. In the course of research, we built a systematic procedure to minimize the complexity of computation and efficiently characterize macromolecular structures and its application.