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

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.

Identiferoai:union.ndltd.org:GATECH/oai:smartech.gatech.edu:1853/54416
Date07 January 2016
CreatorsChun, Byeongjae
ContributorsJang, Seung Soon, Sholl, David S.
PublisherGeorgia Institute of Technology
Source SetsGeorgia Tech Electronic Thesis and Dissertation Archive
Languageen_US
Detected LanguageEnglish
TypeDissertation
Formatapplication/pdf

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