Hierarchical simulations of hybrid polymer-solid materials

Johnston, Karen and Harmandaris, Vagelis (2013) Hierarchical simulations of hybrid polymer-solid materials. Soft Matter, 9 (29). pp. 6696-6710. ISSN 1744-6848 (https://doi.org/10.1039/c3sm50330e)

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Abstract

Complex polymer-solid materials have gained a lot of attention during the last 2-3 decades due to the fundamental physical problems and the broad spectrum of technological applications in which they are involved. Therefore, significant progress concerning the simulations of such hybrid soft-hard nanostructured systems has been made in the last few years. Simulation techniques vary from quantum to microscopic (atomistic) up to mesoscopic (coarse-grained) level. Here we give a short overview of simulation approaches on model polymer-solid interfacial systems for all different levels of description. In addition, we also present a brief outlook concerning the open questions in this field, from the point of view of both physical problems and computational methodologies.

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