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Integral Equation Prediction of Surface-Induced Layering Transition of Polymer Nanocomposites
The polymer reference interaction site model (PRISM) integral equation for inhomogenous polymers was applied to investigate layering transitions of nanoparticle/polymer blends near solid surfaces. The equation has the advantage over other theoretical approaches in describing the chemical and morphol...
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Published in: | Journal of physical chemistry. C 2013-09, Vol.117 (38), p.19409-19418 |
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Main Authors: | , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | The polymer reference interaction site model (PRISM) integral equation for inhomogenous polymers was applied to investigate layering transitions of nanoparticle/polymer blends near solid surfaces. The equation has the advantage over other theoretical approaches in describing the chemical and morphologic details of polymers. Construction of a novel bridge function derived from a free-energy functional allowed the PRISM equation to be solved with a modified hypernetted chain approximation. Tested by the density functional theory as well as molecular simulations, the equation is quantitatively reliable for the inhomogeneous blends containing flexible or semiflexible polymer chains. Accordingly, the effects of particle size, the attractive interaction strength between particles and polymer monomers, and the stiffness of polymer chains on the layering transitions were investigated to decipher the contribution of the packing and configurational entropies. |
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ISSN: | 1932-7447 1932-7455 |
DOI: | 10.1021/jp404762r |