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Mechanical characterization and induced crystallization in nanocomposites of thermoplastics and carbon nanotubes

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dc.contributor.author Cruz-Chú, E.R.
dc.contributor.author Villegas-Rodríguez, G.J.
dc.contributor.author Jäger, T.
dc.contributor.author Valentini, L.
dc.contributor.author Pugno, N.M.
dc.contributor.author Gkagkas, K.
dc.contributor.author Gräter, F.
dc.date.accessioned 2020-12-14T16:06:17Z
dc.date.available 2020-12-14T16:06:17Z
dc.date.issued 2020
dc.identifier.uri https://hdl.handle.net/20.500.12866/8691
dc.description.abstract 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 two existing nanocomposite materials: polystyrene (PS) with CNT and polyether ether ketone with CNT. The models provide insights into the polymer crystallization inside CNTs. Furthermore, the PS+CNT nanocomposite models are mechanically tested and able to predict an enhancement in Young’s modulus due to the addition of highly dispersed CNTs. We accompany those results with experimental tests and provide a prediction model based on Dynamic Quantized Fracture Mechanics theory. Our study proposes representative simulations of polymer–CNT nanocomposites as promising tools to guide the rational design of this class of materials. en_US
dc.language.iso eng
dc.publisher Springer
dc.relation.ispartof urn:issn:2057-3960
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
dc.subject UNAVAILABLE en_US
dc.title Mechanical characterization and induced crystallization in nanocomposites of thermoplastics and carbon nanotubes en_US
dc.type info:eu-repo/semantics/article
dc.identifier.doi https://doi.org/10.1038/s41524-020-00420-5
dc.subject.ocde https://purl.org/pe-repo/ocde/ford#3.02.00 es_PE
dc.subject.ocde https://purl.org/pe-repo/ocde/ford#1.02.01
dc.subject.ocde https://purl.org/pe-repo/ocde/ford#2.05.01


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