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 language | English (US) |
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Pages (from-to) | 194108 |
Journal | The Journal of Chemical Physics |
Volume | 133 |
Issue number | 19 |
DOIs | |
State | Published - Nov 22 2010 |
Externally published | Yes |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01Acknowledged 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.