Mesoscopic structure prediction of nanoparticle assembly and coassembly: Theoretical foundation
Hur, K.; Hennig, R.G.; Escobedo, F.A.; Wiesner, U.B.
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.
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.
American Institute of Physics
DENSITY-FUNCTIONAL THEORY; CONSISTENT-FIELD THEORY; FREE-ENERGY MODEL; ASYMMETRIC ELECTROLYTES; BICONTINUOUS PHASES; MONTE-CARLO; SYSTEMS; MIXTURES; POLYMERS; FLUID
Previously Published As
J. Chem. Phys. 133, 194108 (2010); http://dx.doi.org/10.1063/1.3502680