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

24 Scopus citations


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
Issue number19
StatePublished - Nov 22 2010
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUS-C1-018-02
Acknowledgements: This publication was based on work supported by Award No. KUS-C1-018-02, made by King Abdullah University of Science and Technology (KAUST). The calculations have been performed using computational resources of the Computational Center for Nanotechnology Innovation (CCNI) at Rensselaer Polytechnic Institute.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.


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