CAS OpenIR  > 中科院上海应用物理研究所2004-2010年
Ordering layers of [bmim][PF(6)] ionic liquid on graphite surfaces: Molecular dynamics simulation
Sha, ML(沙茂林); Zhang, FC(张富春); Wu, GZ(吴国忠); Fang, HP(方海平); Wang, CL; Chen, SM(陈仕谋); Zhang, Y(张益); Hu, J(胡钧); Wu, GZ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, POB 800-204, Shanghai 201800, Peoples R China
2008
Source PublicationJOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
Volume128Issue:13
AbstractMicroscopic structures of room temperature ionic liquid (IL) [bmim][PF(6)] on hydrophobic graphite surfaces have been studied in detail by molecular dynamics simulation. It is clearly shown that both the mass and electron densities of the surface adsorbed ionic liquid are oscillatory, and the first peak adjacent to the graphite surface is considerably higher than others, corresponding to a solidlike IL bottom layer of 6 A thick. Three IL layers are indicated between the graphite surface and the inner bulk IL liquid. The individually simulated properties of single-, double-, and triple-IL layers on the graphite surface are very similar to those of the layers between the graphite surface and the bulk liquid, indicating an insignificant effect of vapor-IL interface on the ordered IL layers. The simulation also indicates that the imidazolium ring and butyl tail of the cation (bmim(+)) of the IL bottom layer lie flat on the graphite surface.
Subject AreaEngineering
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000254778800028
Citation statistics
Cited Times:98[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/7791
Collection中科院上海应用物理研究所2004-2010年
Corresponding AuthorWu, GZ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, POB 800-204, Shanghai 201800, Peoples R China
Recommended Citation
GB/T 7714
Sha, ML,Zhang, FC,Wu, GZ,et al. Ordering layers of [bmim][PF(6)] ionic liquid on graphite surfaces: Molecular dynamics simulation[J]. JOURNAL OF CHEMICAL PHYSICS,2008,128(13).
APA Sha, ML.,Zhang, FC.,Wu, GZ.,Fang, HP.,Wang, CL.,...&Wu, GZ .(2008).Ordering layers of [bmim][PF(6)] ionic liquid on graphite surfaces: Molecular dynamics simulation.JOURNAL OF CHEMICAL PHYSICS,128(13).
MLA Sha, ML,et al."Ordering layers of [bmim][PF(6)] ionic liquid on graphite surfaces: Molecular dynamics simulation".JOURNAL OF CHEMICAL PHYSICS 128.13(2008).
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