Molecular dynamics study of pressure-driven water transport through graphene bilayers

被引：87
作者：
Liu, Bo [1 ,2 ]
Wu, Renbing [1 ,2 ]
Baimova, Julia A. [3 ]
Wu, Hong [4 ]
Law, Adrian Wing-Keung [1 ,5 ]
Dmitriev, Sergey V. [3 ,6 ]
Zhou, Kun [1 ,2 ]
机构：
[1] Nanyang Technol Univ, Nanyang Environm & Water Res Inst, DHI NTU Ctr, 50 Nanyang Ave, Singapore 639798, Singapore
[2] Nanyang Technol Univ, Sch Mech & Aerosp Engn, 50 Nanyang Ave, Singapore 639798, Singapore
[3] Russian Acad Sci, Inst Met Superplast Problems, Ufa 450001, Russia
[4] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
[5] Nanyang Technol Univ, Sch Civil & Environm Engn, 50 Nanyang Ave, Singapore 639798, Singapore
[6] Natl Res Tomsk State Univ, 36 Lenin Prospekt, Tomsk 634050, Russia
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 03期
基金：
俄罗斯科学基金会;
关键词：
CARBON NANOTUBE MEMBRANES; OXIDE MEMBRANES; SALT REJECTION; BORON-NITRIDE; PERMEATION; SIMULATION; DIFFUSION; ULTRATHIN; FRICTION; CHANNEL;
D O I：
10.1039/c5cp04976h
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：
The pressure-driven water transport inside the nanochannel formed by GE bilayers is studied via molecular dynamics simulation. The effects of flow driving pressure and channel size, as well as interaction strength between the water molecules and the GE bilayer are investigated and understood by exploring the distribution of the water molecules, their average velocity, and the friction between them and the channel walls. Ultrafast water flow rate is observed and different channel size dependences of the water flow rate are discovered for weak and strong interaction strengths. The layered water structure inside the GE bilayer is found to play a significant role in influencing the water flow rate. This study is of significance for the design and application of GE-based nanomaterials in future nanofiltration and water purification technologies.
引用
收藏
页码：1886 / 1896
页数：11
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