Journal
NANOSCALE
Volume 4, Issue 22, Pages 7063-7069Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2nr31432k
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Funding
- National Natural Science Foundation of China [50971081, 51271100]
- National Basic Research Program of China [2012CB825702]
- Natural Science Fund of Shandong Province [ZR2009FM043]
- PhD Dot Programs Foundation of Ministry of Education of China [20090131110025]
- Distinguished Postgraduate Innovation Fund from Shandong University [10000080398222]
- promotive research fund for excellent young and middle-aged scientists of Shandong Province [BS2010CL027]
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Molecular dynamics simulations and density functional theory have been performed to investigate the spontaneous encapsulation of 1-butyl-3-methylimidazolium chloride ([Bmim][Cl]) into single-walled carbon nanotubes (SWCNTs). This phenomenon can be attributed to the van der Waals attractive force, hydrogen bonds and especially the pi-pi stacking effect. The [Bmim][Cl] molecules enter SWCNTs with larger diameters more rapidly, showing an interesting dependence on tube size. A high temperature is not beneficial to, and may even disrupt, the encapsulation of the [Bmim][Cl] molecules. It is also worth noting that the graphene nanoribbon entering the SWCNT would have an extremely different effect on this encapsulation process from when they wrap around the outer surface. Furthermore, the [Bmim][Cl] molecules can assist water transport in the SWCNT by expelling water molecules from the SWCNT. The proposed discoveries eventually provide a powerful way to fabricate nanoscale materials and devices and tune their properties.
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