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

• 作者: Jan Badorrek Marie-Pierre Laborie Michael Walter
• 来源期刊: 可再生材料杂志(英文)
• 学科: 工学
• 关键词: CNT DFT Hansen SOLUBILITY parameters LIGNIN OXIDATION
• 年，卷（期）: kzsclzzyw_2018,（3）
• 页码范围: 325-335
• 页数: 11页
• 分类号: TB3

摘要

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.