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Multiscale Modeling of the HKUST-1/Poly(vinyl alcohol) Interface: From an Atomistic to a Coarse Graining Approach

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Institut Charles Gerhardt Montpellier UMR 5253 CNRS, Université de Montpellier, Place E. Bataillon, 34095 Montpellier Cedex 05, France
Computational Materials Chemistry Group, Lehrstuhl für Anorganische Chemie 2, Ruhr-Universität Bochum, Bochum, Germany
Cite this: J. Phys. Chem. C 2017, 121, 39, 21491–21496
Publication Date (Web):September 7, 2017
Copyright © 2017 American Chemical Society

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    We present a computational multiscale study of a metal–organic framework (MOF)/polymer composite combining micro- and mesoscopic resolution, by coupling atomistic and coarse grained (CG) force field-based molecular dynamics simulations. As a proof of concept, we describe the copper paddlewheel-based HKUST-1 MOF/poly(vinyl alcohol) composite. Our newly developed CG model reproduces the salient features of the interface in excellent agreement with the atomistic model and allows the investigation of substantially larger systems. The polymer penetrates into the open pores of the MOF as a result of the interactions between its OH groups and the O and Cu atoms in the pores, suggesting an excellent MOF/polymer compatibility. Polymer structure is affected by the MOF surface up to a distance of ∼2.4 times its radius of gyration. This study paves the way toward understanding important interfacial phenomena such as aggregation and phase separation in these mixed matrix systems.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.7b07090.

    • Methodology and computational details, detailed description of the CG model development; atomistic and CG results (PDF)

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