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Structural Evidence for the Ordered Crystallites of Ionic Liquid in Confined Carbon Nanotubes
Dong, Kun1; Zhou, Guohui1; Liu, Xiaomin1; Yao, Xiaoqian1; Zhang, Suojiang1; Lyubartsev, Alexander2; Zhang, SJ
2009-06-11
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume113Issue:23Pages:10013-10020
AbstractIonic liquids (ILs) are a class of new green materials that have attracted extensive attention in recent decades. Many novel properties not evident under normal conditions may appear when ionic liquids are confined to a nanometer scale. As was observed in the experiment, an anomalous phase behavior from liquid to high melting point perfect crystal occurred when 1-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF(6)]) ionic liquid was confined in a carbon nanotube. In this work, we performed molecular dynamics (MD) simulations for [bmim][PF(6)] ionic liquid and provided direct structural evidence that the ionic crystallizes in a carbon nanotube. The ordered ionic arrangement in both the radial and the axial directions can be observed inside the channels of the CNTs to induce the form of crystallites. The ionic stacking and distributing can be determined by the sizes of the CNTs. Hydrogen bonds remain the dominant interactions between cations and anions when the ionic liquid enters into the CNT from the bulk phase. The free energies as the thermal driven forces were calculated, and it is found that it is very difficult for a single anion to enter into the channel of the CNT spontaneously. A more favorable way is through an ion-pair in which a cation "pulls" an anion to enter into the channel of the CNT together. It is predicted that other ionic liquids that possess similar structures, even including the pyridinium-based ionic liquids, can show higher melting points when confined in CNTs.
KeywordMolecular-dynamics Simulation Room-temperature 1-n-butyl-3-methylimidazolium Hexafluorophosphate Ice Nanotubes Free-energy Transport Mixtures Solvents Methane Potentials
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1021/jp900533k
Indexed BySCI
Language英语
WOS KeywordMOLECULAR-DYNAMICS SIMULATION ; ROOM-TEMPERATURE ; 1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; ICE NANOTUBES ; FREE-ENERGY ; TRANSPORT ; MIXTURES ; SOLVENTS ; METHANE ; POTENTIALS
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000266679500009
Citation statistics
Cited Times:59[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6650
Collection多相复杂系统国家重点实验室
Corresponding AuthorZhang, SJ
Affiliation1.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China
2.Stockholm Univ, Arrhenius Lab, Div Phys Chem, S-10691 Stockholm, Sweden
Recommended Citation
GB/T 7714
Dong, Kun,Zhou, Guohui,Liu, Xiaomin,et al. Structural Evidence for the Ordered Crystallites of Ionic Liquid in Confined Carbon Nanotubes[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2009,113(23):10013-10020.
APA Dong, Kun.,Zhou, Guohui.,Liu, Xiaomin.,Yao, Xiaoqian.,Zhang, Suojiang.,...&Zhang, SJ.(2009).Structural Evidence for the Ordered Crystallites of Ionic Liquid in Confined Carbon Nanotubes.JOURNAL OF PHYSICAL CHEMISTRY C,113(23),10013-10020.
MLA Dong, Kun,et al."Structural Evidence for the Ordered Crystallites of Ionic Liquid in Confined Carbon Nanotubes".JOURNAL OF PHYSICAL CHEMISTRY C 113.23(2009):10013-10020.
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