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Hierarchical simulations of hybrid polymer-solid materials

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Figure

Fig. 1Multiscale modelling of polymer–solid interfaces from the electronicstructure level, through the atomistic level, to the mesoscopic coarse-grained leveland beyond
Fig. 2DFT adsorption energies for benzene on the Au(111) surface in variousorientations and on various surface sites
Fig. 3Snapshots of model polyethyleneThe–silica planar surfaces and nano-particles. Polymer molecules in contact with the surface are shown explicitly inblack

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