Molecular simulation study of the effect of inner wall modified groups on ionic hydration confined in carbon nanotube

Yudan Zhu; Xiaojing Guo; Qing Shao; Mingjie Wei; Ximing Wu Linghong Lu; Xiaohua Lu

doi:10.1016/j.fluid.2010.05.005

Molecular simulation study of the effect of inner wall modified groups on ionic hydration confined in carbon nanotube

Yudan Zhu, Xiaojing Guo, Qing Shao, Mingjie Wei, Ximing Wu Linghong Lu, Xiaohua Lu

Chemical and Materials Engineering

Research output: Contribution to journal › Article › peer-review

38 Scopus citations

Abstract

The behaviors of the ionic hydration in nanopore are of both biological and chemical interests. Using carbon nanotube (CNT) as the 1-D nanopore model, we investigated the effect of the modified groups (CO) anchoring on the pore inner wall on the hydration of Li⁺, Na⁺ and K⁺ with molecular dynamics simulation. The structures of the water molecules around the cations confined in the modified CNTs were compared with their counterparts in the pristine CNTs. Among the three cations, the sequence of the sensitivity for the spatial and orientation distributions of the water molecules in the first coordination shells is: K⁺>Na⁺>Li⁺. The same modification results in the opposite effects for the ionic hydration inside the (10, 10) and (8, 8) CNTs. Inside the (10, 10) CNT, the modification enhances the ionic hydration, whereas inside the (8, 8) CNT, the ionic hydration is weakened by the modification of CNT wall.

Original language	English
Pages (from-to)	215-220
Number of pages	6
Journal	Fluid Phase Equilibria
Volume	297
Issue number	2
DOIs	https://doi.org/10.1016/j.fluid.2010.05.005
State	Published - Oct 2010

Bibliographical note

Funding Information:
This study was supported by National Basic Research Program of China (No. 2009CB623400 , 2009CB219902 ), Program for Changjiang Scholars and Innovative Research Team in University ( PCSIRT 0732 ), the National Natural Science Foundation of China (Grant Nos. 20706029 , 20736002 and 20876073 ), NSFC-RGC (No. 20731160614 ).

Funding

This study was supported by National Basic Research Program of China (No. 2009CB623400 , 2009CB219902 ), Program for Changjiang Scholars and Innovative Research Team in University ( PCSIRT 0732 ), the National Natural Science Foundation of China (Grant Nos. 20706029 , 20736002 and 20876073 ), NSFC-RGC (No. 20731160614 ).

Funders	Funder number
NSFC-RGC	20731160614
Program for Changjiang Scholars and Innovative Research Team in University	PCSIRT 0732
National Natural Science Foundation of China (NSFC)	20706029, 20876073, 20736002
National Basic Research Program of China (973 Program)	2009CB219902, 2009CB623400

Keywords

Carbon nanotube
Ionic hydration
Modified group
Molecular dynamics

ASJC Scopus subject areas

General Chemical Engineering
General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.fluid.2010.05.005

Cite this

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title = "Molecular simulation study of the effect of inner wall modified groups on ionic hydration confined in carbon nanotube",

abstract = "The behaviors of the ionic hydration in nanopore are of both biological and chemical interests. Using carbon nanotube (CNT) as the 1-D nanopore model, we investigated the effect of the modified groups (CO) anchoring on the pore inner wall on the hydration of Li+, Na+ and K+ with molecular dynamics simulation. The structures of the water molecules around the cations confined in the modified CNTs were compared with their counterparts in the pristine CNTs. Among the three cations, the sequence of the sensitivity for the spatial and orientation distributions of the water molecules in the first coordination shells is: K+>Na+>Li+. The same modification results in the opposite effects for the ionic hydration inside the (10, 10) and (8, 8) CNTs. Inside the (10, 10) CNT, the modification enhances the ionic hydration, whereas inside the (8, 8) CNT, the ionic hydration is weakened by the modification of CNT wall.",

keywords = "Carbon nanotube, Ionic hydration, Modified group, Molecular dynamics",

author = "Yudan Zhu and Xiaojing Guo and Qing Shao and Mingjie Wei and Lu, {Ximing Wu Linghong} and Xiaohua Lu",

note = "Funding Information: This study was supported by National Basic Research Program of China (No. 2009CB623400 , 2009CB219902 ), Program for Changjiang Scholars and Innovative Research Team in University ( PCSIRT 0732 ), the National Natural Science Foundation of China (Grant Nos. 20706029 , 20736002 and 20876073 ), NSFC-RGC (No. 20731160614 ).",

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AU - Shao, Qing

AU - Wei, Mingjie

AU - Lu, Ximing Wu Linghong

AU - Lu, Xiaohua

N1 - Funding Information: This study was supported by National Basic Research Program of China (No. 2009CB623400 , 2009CB219902 ), Program for Changjiang Scholars and Innovative Research Team in University ( PCSIRT 0732 ), the National Natural Science Foundation of China (Grant Nos. 20706029 , 20736002 and 20876073 ), NSFC-RGC (No. 20731160614 ).

PY - 2010/10

Y1 - 2010/10

N2 - The behaviors of the ionic hydration in nanopore are of both biological and chemical interests. Using carbon nanotube (CNT) as the 1-D nanopore model, we investigated the effect of the modified groups (CO) anchoring on the pore inner wall on the hydration of Li+, Na+ and K+ with molecular dynamics simulation. The structures of the water molecules around the cations confined in the modified CNTs were compared with their counterparts in the pristine CNTs. Among the three cations, the sequence of the sensitivity for the spatial and orientation distributions of the water molecules in the first coordination shells is: K+>Na+>Li+. The same modification results in the opposite effects for the ionic hydration inside the (10, 10) and (8, 8) CNTs. Inside the (10, 10) CNT, the modification enhances the ionic hydration, whereas inside the (8, 8) CNT, the ionic hydration is weakened by the modification of CNT wall.

AB - The behaviors of the ionic hydration in nanopore are of both biological and chemical interests. Using carbon nanotube (CNT) as the 1-D nanopore model, we investigated the effect of the modified groups (CO) anchoring on the pore inner wall on the hydration of Li+, Na+ and K+ with molecular dynamics simulation. The structures of the water molecules around the cations confined in the modified CNTs were compared with their counterparts in the pristine CNTs. Among the three cations, the sequence of the sensitivity for the spatial and orientation distributions of the water molecules in the first coordination shells is: K+>Na+>Li+. The same modification results in the opposite effects for the ionic hydration inside the (10, 10) and (8, 8) CNTs. Inside the (10, 10) CNT, the modification enhances the ionic hydration, whereas inside the (8, 8) CNT, the ionic hydration is weakened by the modification of CNT wall.

KW - Carbon nanotube

KW - Ionic hydration

KW - Modified group

KW - Molecular dynamics

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Molecular simulation study of the effect of inner wall modified groups on ionic hydration confined in carbon nanotube

Abstract

Bibliographical note

Funding

Keywords

ASJC Scopus subject areas

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