Open Access

ARTICLE

Tuning Intermolecular Interaction Between Lignin and Carbon Nanotubes in Fiber Composites – A Combined Experimental and Ab-InitioModeling Study

by

1 Freiburger Materialforschungszentrum, Stefan-Meier-Straße 21, D-79104 Freiburg im Breisgau, Germany
2 Chair of Forest Biomaterials, Werthmannstraße 6, D-79085 Freiburg im Breisgau, Germany
3 Freiburg Center for Interactive Materials and Bioinspired Technologies (FIT), Georges-Köhler-Allee 105, D-79110 Freiburg im Breisgau, Germany
4 Fraunhofer Institute for Mechanics of Materials (IWM), Wöhlerstraße 11, D-79108 Freiburg im Breisgau, Germany

*Corresponding authors: -freiburg.de; -freiburg.de

Journal of Renewable Materials 2018, 6(3), 325-335. https://doi.org/10.7569/JRM.2017.634183

Abstract

Doping lignin with carbon nanotubes is a promising strategy for cost-effective high-performance carbon fibers. We investigate the intermolecular interaction potential of CNT and organosolv lignin with two main approaches. Experimentally, oxidized purified multiwalled carbon nanotubes (MWCNTs) and beech organosolv lignins and derivatives are analyzed with their Hansen solubility parameters (HSPs) to assess their mutual compatibility. Theoretically, dispersion-corrected density functional theory simulations of the interaction between model molecules and single-walled carbon nanotubes reveal the source of interactions. We find that oxidation enables and enhances the interaction between carbon nanotubes and organosolv lignin experimentally, which is in agreement with the enhanced polar interaction found in the simulations.

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