摘要
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.
基金
We also thank the PRACE committee for granting us supercomputer time at High Performance Computing Center Stuttgart in Hermit/Hornet supercomputers(project PP14102332)
E.R.C.C.acknowledges additional support from the Fundacion Cristina e Ismael Cobian through Beca de Retorno
N.M.P.is supported by the European Commision under the Graphene Fragship Core 3 grant No.881603(WP12,"Composites").
