Mesoscopic structure prediction of nanoparticle assembly and coassembly: Theoretical foundation

Kahyun Hur, Richard G. Hennig, Fernando A. Escobedo, Ulrich Wiesner

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

In this work, we present a theoretical framework that unifies polymer field theory and density functional theory in order to efficiently predict ordered nanostructure formation of systems having considerable complexity in terms of molecular structures and interactions. We validate our approach by comparing its predictions with previous simulation results for model systems. We illustrate the flexibility of our approach by applying it to hybrid systems composed of block copolymers and ligand coated nanoparticles. We expect that our approach will enable the treatment of multicomponent self-assembly with a level of molecular complexity that approaches experimental systems. © 2010 American Institute of Physics.
Original languageEnglish (US)
Pages (from-to)194108
JournalThe Journal of Chemical Physics
Volume133
Issue number19
DOIs
StatePublished - Nov 22 2010
Externally publishedYes

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