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  4. Computational study on noncovalent interactions between (n, n) single-walled carbon nanotubes and simple lignin model-compounds
 
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2022
Journal Article
Titel

Computational study on noncovalent interactions between (n, n) single-walled carbon nanotubes and simple lignin model-compounds

Abstract
Composites of carbon nanotubes (CNTs) and lignin are promising and potentially cheap precursors of-to this day-expensive carbon fibers. Since the control of the CNT-lignin interface is crucial to maximize fiber performance, it is imperative to understand the fundamental noncovalent interactions between lignin and CNT. In the present study a density functional theory study is conducted to investigate the fundamental noncovalent interaction strength between metallic (n, n) single-walled CNT (SWCNT) and simple lignin model molecules. In particular, the respective adsorption energies are used to gauge the strength of interaction classes (p-p interaction, CH-p hydrogen bonding and OH-related hydrogen bonding. From the data, substituent-dependent interaction trends as well as class- and curvature-dependent interaction trends are derived. Overall, we find that most of the interaction strength trends appear to be strongly influenced by geometry: flat orientation of the test molecules relative to the (n, n) SWCNT surface and small (n, n) SWCNT curvature-that is, large diameter enhances the CH-p and p-p interactions.
Author(s)
Badorrek, J.
Freiburger Materialforschungszentrum,
Walter, M.
Fraunhofer-Institut für Angewandte Informationstechnik FIT
Zeitschrift
Journal of computational chemistry
Project(s)
Renewable source nanostructured precursors for carbon fibers
Funder
European Commission EC
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DOI
10.1002/jcc.26794
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Externer Link
Language
English
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Fraunhofer-Institut für Werkstoffmechanik IWM
Tags
  • p-p interaction

  • CH-p hydrogen

  • CNT

  • DFT

  • lignin

  • OH interaction

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