Understanding the effect of chemical modification on water desalination in boron nitride nanotubes via molecular dynamics simulation

被引：48

作者：

Zhang, Li ^{[1
]}

Jia, Lingjie ^{[1
]}

Zhang, Jing ^{[1
]}

Li, Jiachen ^{[1
]}

Liang, Lijun ^{[2
]}

Kong, Zhe ^{[3
]}

Shen, Jia-Wei ^{[4
]}

Wang, Xinping ^{[1
]}

Zhang, Wei ^{[1
]}

Wang, Hongbo ^{[5
]}

机构：

[1] Zhejiang Sci Tech Univ, Dept Chem, Hangzhou 310018, Zhejiang, Peoples R China

[2] Hangzhou Dianzi Univ, Coll Life Informat Sci & Instrument Engn, Hangzhou 310018, Zhejiang, Peoples R China

[3] Hangzhou Dianzi Univ, Coll Mat & Environm Engn Sci, Hangzhou 310018, Zhejiang, Peoples R China

[4] Hangzhou Normal Univ, Sch Med, Hangzhou 310016, Zhejiang, Peoples R China

[5] Hangzhou Dianzi Univ, Inst Sci & Technol, Hangzhou 310018, Zhejiang, Peoples R China

来源：

DESALINATION | 2019年 / 464卷

基金：

中国国家自然科学基金;

关键词：

Molecular dynamics simulation; Water flux; Salt rejection; Chemical modification; Space-steric effect; CARBON NANOTUBES; MEMBRANES;

D O I：

10.1016/j.desal.2019.03.014

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Boron nitride nanotubes (BNNTs) are potential candidates for water desalination owing to their advantages of higher thermal and chemical stabilities as well as resistance to oxidation. In this work, four different types of functional groups were introduced to the end of BNNT (8,8), and the mechanism of water and ion transportation through functionalized BNNTs were investigated via molecular dynamics simulation. The effect of functional groups on desalination performance of BNNT was discussed. It was found that BNNT (8,8)-COO- and BNNT (8,8)-NH3+ systems show well water flux and high ions rejection due to the space-steric effect and electrostatic interaction. Our study also revealed that the water flux in aligned functionalized BNNTs is much higher than that in reverse osmosis (RO) membranes.

引用

页码：84 / 93

页数：10

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