Effects of size constraint on water filling process in nanotube

doi:10.1063/1.2883655

CORC > 化学研究所 > 中国科学院化学研究所

	Effects of size constraint on water filling process in nanotube
	Meng, Lingyi; Li, Qikai; Shuai, Zhigang
刊名	JOURNAL OF CHEMICAL PHYSICS
	2008-04-07
卷号	128 期号:13
ISSN号	0021-9606
DOI	10.1063/1.2883655
英文摘要	Molecular dynamics (MD) simulation and the potential of mean force (PMF) analysis are used to investigate the structural properties of water molecules near the end of nanotube for the whole process from the initial water filling up to the configuration stabilization inside the carbon nanotubes (CNTs). Numerical simulations showed that when a small-sized nanotube is immersed into the water bath, the size constraint will induce a prevailing orientation for the water molecule to diffuse into the tube and this effect can persist approximately 3.3 A from the end of CNT. As the structure within the CNTs stabilizes, the ambient structural properties can indirectly reflect their corresponding properties inside the nanotube. Our results also showed that there exists a close correlation between the PMF analysis and the results of MD simulations, and the properties at nanometer scale are closely related to the size-constraint effect.
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000254778800044
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/63939]
专题	中国科学院化学研究所
通讯作者	Meng, Lingyi
作者单位	Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Meng, Lingyi,Li, Qikai,Shuai, Zhigang. Effects of size constraint on water filling process in nanotube[J]. JOURNAL OF CHEMICAL PHYSICS,2008,128(13).
APA	Meng, Lingyi,Li, Qikai,&Shuai, Zhigang.(2008).Effects of size constraint on water filling process in nanotube.JOURNAL OF CHEMICAL PHYSICS,128(13).
MLA	Meng, Lingyi,et al."Effects of size constraint on water filling process in nanotube".JOURNAL OF CHEMICAL PHYSICS 128.13(2008).