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Density Functional Theory-Based Modeling of Polymer Nanocomposites

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Theory and Modeling of Polymer Nanocomposites

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 310))

Abstract

Density functional theory (DFT) is a powerful approach utilized successfully in both quantum and classical theoretical and computational physics. Since the 1970s, DFT has been applied to predict the phase behavior of simple fluids, including the liquid-to-crystal transition in hard-sphere and Lennard–Jones fluids. Beginning in the 1990s, it was recognized that DFT can be adapted to describe the equilibrium morphologies of polymer-based nanocomposites (PNC). Here, we review various examples where DFT is applied to PNCs, from polymer–clay and polymer-nanotube mixtures to one-component hairy nanoparticle assemblies. We also discuss hybrid approaches where DFT is combined with other coarse-grained field theories, in particular, the Self-Consistent Field/Density Functional Theory (SCF-DFT) method and its applications.

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Acknowledgements

I am thankful to Dow for supporting this work and gratefully acknowledge Drs. Jeffrey Weinhold and Jian Yang for helpful discussions.

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  1. Core R&D, The Dow Chemical Company, Midland, MI, 48674, USA

    Valeriy V. Ginzburg

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  1. Dow Chemical Company (United States), Midland, MI, USA

    Valeriy V. Ginzburg

  2. The Ohio State University, Columbus, OH, USA

    Lisa M. Hall

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Ginzburg, V.V. (2021). Density Functional Theory-Based Modeling of Polymer Nanocomposites. In: Ginzburg, V.V., Hall, L.M. (eds) Theory and Modeling of Polymer Nanocomposites. Springer Series in Materials Science, vol 310. Springer, Cham. https://doi.org/10.1007/978-3-030-60443-1_2

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