Spontaneous encapsulation behavior of ionic liquid into carbon nanotube.
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 π-π 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.
Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, People's Republic of China.
Yanyan
Y
Jiang
Kun
K
Zhang
Hui
H
Li
Yezeng
Y
He
Xigui
X
Song
D006108:Graphite / Q000737:chemistry; D006860:Hydrogen Bonding; D007093:Imidazoles / Q000737:chemistry; D052578:Ionic Liquids / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D013696:Temperature; D014867:Water / Q000737:chemistry
D007093:Imidazoles; D052578:Ionic Liquids; D037742:Nanotubes, Carbon; D014867:Water; C502841:1-butyl-3-methylimidazolium chloride; D006108:Graphite