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Ice-like water structure in carbon nanotube (8,8) induces cationic hydration enhancement

Date

Authors

He, Zhongjin

Zhou, Jian

Lu, Xiaohua

Corry, Ben

Publisher

American Chemical Society

Abstract

It is well recognized that ice-like water can be formed in carbon nanotubes (CNTs). Here, we perform molecular dynamics simulations of the hydration of Na+, K+ and Cl- in armchair CNT(n,n) (n = 6, 7, 8, 9 and 10) at 300 K to elucidate the effect of such w

Keywords

Keywords: Cationic hydration; Coordination number; Dipole orientation; First hydration shell; Hydration shell; Ionic hydration; Molecular dynamics simulations; Water interactions; Carbon nanotubes; Hydration; Hydrogen bonds; Molecular dynamics; Molecules; Ice

URI

http://hdl.handle.net/1885/72842

Collections

ANU Research Publications

Source

Journal of Physical Chemistry C

Type

Journal article

DOI

10.1021/jp4025206

Restricted until

2037-12-31

Downloads

File

Description

01_He_Ice-like_water_structure_in_2013.pdf (3.03 MB)