NDLI: Molecular mechanisms of salt effects on carbon nanotube dispersions in an organic solvent (<i>N</i>-methyl-2-pyrrolidone)

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Chemical Science Vol -2

Chemical Science Vol -1

Molecular mechanisms of salt effects on carbon nanotube dispersions in an organic solvent (N-methyl-2-pyrrolidone)

Content Provider	Royal Society of Chemistry (RSC)
Author	Rozhin, Aleksey G. Kolar, Martin Frolov, Andrey I. Arif, Raz N. Romanova, Anastasia O. Fedorov, Maxim V.
Copyright Year	2012
Abstract	We consider the effects of salt (sodium iodide) on pristine carbon nanotube (CNT) dispersions in an organic solvent, N-methyl-2-pyrrolidone (NMP). We investigate the molecular-scale mechanisms of ion interactions with the nanotube surface and we show how the microscopic ion–surface interactions affect the stability of CNT dispersions in NMP. In our study we use a combination of fully atomistic Molecular Dynamics simulations of sodium and iodide ions at the CNT–NMP interface with direct experiments on the CNT dispersions. In the experiments we analyze the effects of salt on the stability of the dispersions by photoluminescence (PL) and optical absorption spectroscopy of the samples as well as by visual inspection. By fully atomistic Molecular Dynamics simulations we investigate the molecular-scale mechanisms of sodium and iodide ion interactions with the nanotube surface. Our simulations reveal that both ions are depleted from the CNT surface in the CNT–NMP dispersions mainly due to the two reasons: (1) there is a high energy penalty for the ion partial desolvation at the CNT surface; (2) NMP molecules form a dense solvation layer at the CNT surface that prevents ions to come close to the CNT surface. As a result, an increase of the salt concentration increases the “osmotic” stress in the CNT–NMP system and, thus, decreases the stability of the CNT dispersions in NMP. Direct experiments confirm the simulation results: addition of NaI salt into the NMP dispersions of pristine CNTs leads to precipitation of CNTs (bundle formation) even at very small salt concentration (∼10−3 mol L−1). In line with the simulation predictions, the effect increases with the increase of the salt concentration. Overall, our results show that dissolved salt ions have strong effects on the stability of CNT dispersions. Therefore, it is possible to stimulate the bundle formation in the CNT–NMP dispersions and regulate the overall concentration of nanotubes in the dispersions by changing the NaI concentration in the solvent.
Starting Page	541
Ending Page	548
Page Count	8
File Format	HTM / HTML PDF
ISSN	20416520
Volume Number	3
Issue Number	2
Journal	Chemical Science
DOI	10.1039/c1sc00232e
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Absorption spectroscopy Molecular Dynamics Photoluminescence CNT Ion Sodium iodide NMP Carbon nanotube Iodide Solvation N-Methyl-2-pyrrolidone Sodium Solvent
Content Type	Text
Resource Type	Article
Subject	Chemistry

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