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

Bibliographische Detailangaben
Veröffentlicht in:	Journal of computational chemistry. - 1984. - 43(2022), 5 vom: 15. Feb., Seite 340-348
1. Verfasser:	Badorrek, Jan (VerfasserIn)
Weitere Verfasser:	Walter, Michael
Format:	Online-Aufsatz
Sprache:	English
Veröffentlicht:	2022
Zugriff auf das übergeordnete Werk:	Journal of computational chemistry
Schlagworte:	Journal Article Research Support, Non-U.S. Gov't CHπ interaction CNT DFT OHπ interaction lignin ππ interaction

Beschreibung
Zusammenfassung:	© 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. 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 (ππ interaction, CHπ 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π and ππ interactions
Beschreibung:	Date Completed 07.02.2022 Date Revised 07.02.2022 published: Print-Electronic Citation Status PubMed-not-MEDLINE
ISSN:	1096-987X
DOI:	10.1002/jcc.26794