Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations
Kozlowska M, Meyer B, Rodziewicz P (2019)
Publication Type: Journal article
Publication year: 2019
Journal
Book Volume: 25
Article Number: 206
Journal Issue: 7
DOI: 10.1007/s00894-019-4050-3
Abstract
The molecular interactions between the commonly used solvent tetrahydrofuran (THF) and single-walled carbon nanotubes (SWCNT) are studied using density functional theory calculations and Car–Parrinello molecular dynamics simulations. The competitive interplay between THF–THF and THF–SWCNT interactions via C-H⋯O and C-H⋯π hydrogen bonds is analyzed in detail. The binding energies for different global and local energy minima configurations of THF monomers, dimers, trimers, and tetramers on SWCNT(10,0) were determined. The adsorbed species are analyzed in terms of their coordination to the surface via weak hydrogen bonds of the C-H⋯π type and in terms of their ability to form intermolecular C-H⋯O hydrogen bonds, which are responsible for the self-aggregation of THF molecules and a possible dimerization or tetramerization process. A special focus is put on the pseudorotation of the THF molecules at finite temperatures and on the formation of blue-shifting hydrogen bonds.
Authors with CRIS profile
Bernd Meyer
Professur für Computational Chemistry
Pawel Rodziewicz
Interdisziplinäres Zentrum für Molekulare Materialien
Involved external institutions
Germany (DE)How to cite
APA:
Kozlowska, M., Meyer, B., & Rodziewicz, P. (2019). Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations. Journal of Molecular Modeling, 25(7). https://dx.doi.org/10.1007/s00894-019-4050-3
MLA:
Kozlowska, Mariana, Bernd Meyer, and Pawel Rodziewicz. "Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations." Journal of Molecular Modeling 25.7 (2019).
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