Molecular wire of urea in carbon nanotube: a molecular dynamics study

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	Molecular wire of urea in carbon nanotube: a molecular dynamics study
	Xiu, P ; Tu, YS ; Tian, XL ; Fang, HP（方海平） ; Zhou, RH
刊名	NANOSCALE
	2012
卷号	4 期号:2
ISSN号	2040-3364
英文摘要	We perform molecular dynamics simulations of narrow single-walled carbon nanotubes (SWNTs) in aqueous urea to investigate the structure and dynamical behavior of urea molecules inside the SWNT. Even at low urea concentrations (e.g., 0.5 M), we have observed spontaneous and continuous filling of SWNT with a one-dimensional urea wire (leaving very few water molecules inside the SWNT). The urea wire is structurally ordered, both translationally and orientationally, with a contiguous hydrogen-bonded network and concerted urea's dipole orientations. Interestingly, despite the symmetric nature of the whole system, the potential energy profile of urea along the SWNT is asymmetric, arising from the ordering of asymmetric urea partial charge distribution (or dipole moment) in confined environment. Furthermore, we study the kinetics of confined urea and find that the permeation of urea molecules through the SWNT decreases significantly (by a factor of similar to 20) compared to that of water molecules, due to the stronger dispersion interaction of urea with SWNT than water, and a maximum in urea permeation happens around a concentration of 5 M. These findings might shed some light on the better understanding of unique properties of molecular wires (particularly the wires formed by polar organic small molecules) confined within both artificial and biological nanochannels, and are expected to have practical applications such as the electronic devices for signal transduction and multiplication at the nanoscale.
语种	英语
WOS记录号	WOS:000298854300049
公开日期	2013-12-05
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/13219]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Xiu, P,Tu, YS,Tian, XL,et al. Molecular wire of urea in carbon nanotube: a molecular dynamics study[J]. NANOSCALE,2012,4(2).
APA	Xiu, P,Tu, YS,Tian, XL,Fang, HP,&Zhou, RH.(2012).Molecular wire of urea in carbon nanotube: a molecular dynamics study.NANOSCALE,4(2).
MLA	Xiu, P,et al."Molecular wire of urea in carbon nanotube: a molecular dynamics study".NANOSCALE 4.2(2012).