QQ客服 官方微博 反馈留言

	Simulation studies on the diffusion of water solitons in carbon nanotube
	Li Yang; Song Yong-Shun; Li Ming; Zhou Xin
刊名	Acta physica sinica
	2016-07-20
卷号	65期号:14页码:7
关键词	Carbon nanotubes Molecular dynamics Soliton Diffusion coefficient
ISSN号	1000-3290
DOI	10.7498/aps.65.140202
通讯作者	Zhou xin(xzhou@ucas.ac.cn)
英文摘要	Fluid transport is a very common phenomenon. recently flow process in nanochannels has drawn much attention, since it differs quite much from that in macroscopic pipes. in particular, the motion of confined water molecules in nonpolar nanochannels has become a hotspot in nanotechnology, and also an important issue in biology and chemistry. besides the experimental studies, computer simulations (e.g., molecular dynamics simulation) have also been proven to be a powerful tool to investigate such issues. early simulations focused on the concurrent motion of all water molecules inside nanochannels such as carbon nanotubes (cnts), where water molecules are evenly spaced in a single file and occasionally but collectively transport through cnts. recently, a new model of water transport in cnts was presented, which indicates that water-density defects in the one-dimensional (1d) chain of water molecules can move as solitons. this is explained as a natural consequence of competition between water-water interactions and water-cnt interactions. while this new model is very appealing, the identification of soliton is not a trivial work (especially at not very low temperatures), since the density defects of water molecules might not be easily recognized from their thermal fluctuation. in this paper, a new method is developed to precisely identify the soliton by quenching the simulation conformations to their nearest neighboring local minima. based on the new soliton identification method, we study the motion of water in single-walled armchair cnts by all-atom molecular dynamics simulations. we investigate the motion of solitons in detail, which is observed as a standard 1d diffusion on a picosecond time scale. the simulations also show that the diffusion coefficient of solitons increases with temperature rising, and decreases with the number density of solitons increasing. these results are consistent with the postulation that there exists a weak repulsion between solitons.
WOS关键词	CONFINEMENT ; AQUAPORIN-1 ; PERMEATION ; MEMBRANES
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
语种	英语
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000381645900002
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2375116
专题	中国科学院大学
通讯作者	Zhou Xin
作者单位	Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Li Yang,Song Yong-Shun,Li Ming,et al. Simulation studies on the diffusion of water solitons in carbon nanotube[J]. Acta physica sinica,2016,65(14):7.
APA	Li Yang,Song Yong-Shun,Li Ming,&Zhou Xin.(2016).Simulation studies on the diffusion of water solitons in carbon nanotube.Acta physica sinica,65(14),7.
MLA	Li Yang,et al."Simulation studies on the diffusion of water solitons in carbon nanotube".Acta physica sinica 65.14(2016):7.

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。