Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations

被引:0
|
作者
Mariana Kozlowska
Bernd Meyer
Pawel Rodziewicz
机构
[1] Karlsruhe Institute of Technology (KIT),Institute of Nanotechnology
[2] Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU),Interdisciplinary Center for Molecular Materials (ICMM) and Computer
[3] Jan Kochanowski University,Chemistry
来源
Journal of Molecular Modeling | 2019年 / 25卷
关键词
Microsolvation; Tetrahydrofuran; Carbon nanotubes; DFT; CP-MD;
D O I
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中图分类号
学科分类号
摘要
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.
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