Mixture of ionic liquid and carbon nanotubes: comparative studies of the structural characteristics and dispersion of the aggregated non-bundled and bundled carbon nanotubes

文献情報

出版日 2012-12-11

DOI 10.1039/C2CP43522E

インパクトファクター 3.676

著者

Morteza Mohammadi, Masumeh Foroutan

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要旨

In this work, the two mixtures of ionic liquid 1-n-propyl-4-amino-1,2,4-triazolium bromide and each type of the aggregated single-walled carbon nanotubes (SWCNTs), i.e. bundled SWCNTs and non-bundled, were investigated using molecular dynamics (MD) simulations. The structural characteristics of a SWCNT in the ionic liquid (IL) were examined by analyzing the radial distribution functions and the results show that the nearest IL cations to the SWCNT surface can approach it from three different positions. Also, the possibility of the dispersion of the bundled SWCNTs containing three and seven carbon nanotubes was investigated. The obtained results showed that under the investigated conditions, the IL cannot disperse the bundled SWCNTs, but it can disperse six and seven aggregated non-bundled ones. Moreover, we investigated the underlying dispersion mechanism of the aggregated SWCNTs in the IL, using MD simulations. The self diffusion coefficients and transport numbers of the cations and anions were computed in the systems containing pure IL, the mixtures of IL and one, six and seven non-bundled SWCNTs and the systems containing IL and bundled SWCNTs with three and seven carbon nanotubes. The obtained results showed that the diffusion coefficients and the transport numbers of the cations are more than anions in all mentioned systems.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.