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Computational study on noncovalent interactions between (n, n) single‐walled carbon nanotubes and simple lignin model‐compounds
Author(s) -
Badorrek Jan,
Walter Michael
Publication year - 2022
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26794
Subject(s) - carbon nanotube , lignin , non covalent interactions , hydrogen bond , molecule , materials science , adsorption , computational chemistry , substituent , density functional theory , interaction energy , nanotechnology , chemical physics , chemistry , organic chemistry
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 (ππ interaction, CHπ 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 CHπ and ππ interactions.