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Nanocomposites built from polymers and carbon nanotubes (CNTs) are a promising class of materials. Computer modeling can provide nanoscale views of the polymer–CNT interface, which are much needed to foster the manufacturing and development of such materials. However, setting up periodic nanocomposite models is a challenging task. Here we propose a computational workflow based on Molecular Dynamics simulations. We demonstrate its capabilities and showcase its applications, focusing on twodoi:10.1038/s41524-020-00420-5 fatcat:yiewtyvbmrdnzo7b3nlwkckgr4