Removal of nitrate ion from water using boron nitride nanotubes: Insights from molecular dynamics simulations

被引：15

作者：

Azamat, Jafar ^{[1
]}

Khataee, Alireza ^{[1
,2
]}

机构：

[1] Univ Tabriz, Fac Chem, Dept Appl Chem, Res Lab Adv Water & Wastewater Treatment Proc, Tabriz 5166616471, Iran

[2] Near East Univ, Dept Mat Sci & Nanotechnol, CY-99138 Nicosia, North Cyprus, Cyprus

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2016年 / 1098卷

关键词：

Boron nitride nanotube; Graphene; Nanostructured membrane; Nitrate; CHEMICAL-VAPOR-DEPOSITION; DRINKING-WATER; FUNCTIONALIZED GRAPHENE; MEMBRANE INSIGHTS; CARBON NANOTUBES; AQUEOUS-SOLUTION; ARMCHAIR CARBON; ELECTRIC-FIELDS; HEAVY-METALS; SEPARATION;

D O I：

10.1016/j.comptc.2016.11.002

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Removal of nitrate ions, as a pollutant, from water using armchair boron nitride nanotubes (BNNTs) was investigated by molecular dynamics (MD) simulations. The investigated system included a BNNT embedded between two graphene sheets as a membrane. This membrane was immersed into a water box containing nitrate ions. For the removal of nitrates, an external pressure was applied to the system. Six types of armchair BNNTs with different diameter including (4,4), (5,5), (6,6), (7,7), (8,8) and (9,9) BNNTs were used. The simulation results showed that the BNNTs with different diameters acted differently relative to permeation of nitrate ions and water molecules. The permeation of nitrate ions through the BNNTs was dependent on the applied pressures and the diameter of nanotubes. The flow rate of water through BNNTs was increased by increasing the diameter of the nanotubes. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：56 / 62

页数：7

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