CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Melting Transition of Ionic Liquid [bmim][PF6] Crystal Confined in Nanopores: A Molecular Dynamics Simulation
Dou, Qiang(窦强); Sha, Maolin(沙茂林); Fu, Haiying(付海英); Wu, Guozhong(吴国忠)
2011
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume115Issue:39Pages:18946
AbstractIn this paper, the melting process of 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) crystals confined in carbon nanotubes were investigated using molecular dynamics simulation. The confined ions formed a "shell-chain" structure within the nanopore. Our results revealed that this "shell-chain" structure possessed long-range crystalline order at low ternperature and initiated melting at approximately 500 K, which well fit with experimental observations of ionic liquids in carbon nanotubes. This melting process was also confirmed by the potential energy profile of the confined ions. It was found that below 500 K, the ions within the nanopores were almost frozen around their positions. As the temperature increased above 500 K, the average number of hydrogen bonds for each confined anion began to decline linearly. This decline led to a dramatic change in the packing arrangement of the confined ions, followed by a steep rise in the ionic diffusivity.
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000295245500003
Citation statistics
Cited Times:28[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/9548
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Dou, Qiang,Sha, Maolin,Fu, Haiying,et al. Melting Transition of Ionic Liquid [bmim][PF6] Crystal Confined in Nanopores: A Molecular Dynamics Simulation[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2011,115(39):18946.
APA Dou, Qiang,Sha, Maolin,Fu, Haiying,&Wu, Guozhong.(2011).Melting Transition of Ionic Liquid [bmim][PF6] Crystal Confined in Nanopores: A Molecular Dynamics Simulation.JOURNAL OF PHYSICAL CHEMISTRY C,115(39),18946.
MLA Dou, Qiang,et al."Melting Transition of Ionic Liquid [bmim][PF6] Crystal Confined in Nanopores: A Molecular Dynamics Simulation".JOURNAL OF PHYSICAL CHEMISTRY C 115.39(2011):18946.
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