Potentials of classical force fields for interactions between Na+ and carbon nanotubes

doi:10.1088/1674-1056/27/9/098801

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Potentials of classical force fields for interactions between Na+ and carbon nanotubes
	Li, DY ; Shi, GS ; Hong, F ; Fang, HP
刊名	CHINESE PHYSICS B
	2018
卷号	27 期号:9 页码:-
关键词	ANION-P INTERACTIONS MOLECULAR-DYNAMICS WATER TRANSPORT MEMBRANES CHANNEL MECHANISM FLOW DESALINATION SIMULATIONS TECHNOLOGY
ISSN号	1674-1056
DOI	10.1088/1674-1056/27/9/098801
文献子类	期刊论文
英文摘要	Carbon nanotubes (CNTs) have long been expected to be excellent nanochannels for use in desalination membranes and other bio-inspired human-made channels owing to their experimentally confirmed ultrafast water flow and theoretically predicted ion rejection. The correct classical force field potential for the interactions between cations and CNTs plays a crucial role in understanding the transport behaviors of ions near and inside the CNT, which is key to these expectations. Here, using density functional theory calculations, we provide classical force field potentials for the interactions of Na+/hydrated Na+ with (7,7), (8,8), (9,9), and (10,10)-type CNTs. These potentials can be directly used in current popular classical software such as nanoscale molecular dynamics (NAMD) by employing the tc1BC interface. By incorporating the potential of hydrated cation-pi interactions to classical all-atom force fields, we show that the ions will move inside the CNT and accumulate, which will block the water flow in wide CNTs. This blockage of water flow in wide CNTs is consistent with recent experimental observations. These results will be helpful for the understanding and design of desalination membranes, new types of nanofluidic channels, nanosensors, and nanoreactors based on CNT platforms.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/31062]
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
作者单位	1.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China 2.Shanghai Univ, Shanghai Appl Radiat Inst, Shanghai 200444, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China 4.Shanghai Univ, Dept Phys, Shanghai 200444, Peoples R China
推荐引用方式 GB/T 7714	Li, DY,Shi, GS,Hong, F,et al. Potentials of classical force fields for interactions between Na+ and carbon nanotubes[J]. CHINESE PHYSICS B,2018,27(9):-.
APA	Li, DY,Shi, GS,Hong, F,&Fang, HP.(2018).Potentials of classical force fields for interactions between Na+ and carbon nanotubes.CHINESE PHYSICS B,27(9),-.
MLA	Li, DY,et al."Potentials of classical force fields for interactions between Na+ and carbon nanotubes".CHINESE PHYSICS B 27.9(2018):-.