TY  - EJOU
AU  - Badorrek, Jan 
AU  - Walter, Michael 
AU  - Laborie, Marie-Pierre 

TI  - Tuning Intermolecular Interaction Between Lignin and Carbon Nanotubes in Fiber Composites – A Combined Experimental and Ab-InitioModeling Study
T2  - Journal of Renewable Materials

PY  - 2018
VL  - 6
IS  - 3
SN  - 2164-6341

AB  - 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.
KW  - CNT
KW  -  DFT
KW  -  Hansen solubility parameters
KW  -  lignin
KW  -  oxidation

DO  - 10.7569/JRM.2017.634183