Ordering layers of [bmim][PF(6)] ionic liquid on graphite surfaces: Molecular dynamics simulation

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	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）
刊名	JOURNAL OF CHEMICAL PHYSICS
	2008
卷号	128 期号:13
ISSN号	0021-9606
通讯作者	Wu, GZ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, POB 800-204, Shanghai 201800, Peoples R China
英文摘要	Microscopic 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.
学科主题	Engineering
收录类别	SCI
语种	英语
WOS记录号	WOS:000254778800028
公开日期	2012-04-18
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/7791]
专题	上海应用物理研究所_中科院上海应用物理研究所2004-2010年
推荐引用方式 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.,...&Hu, J.(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).