Molecular dynamics study of pressure-driven water transport through graphene bilayers
Molecular dynamics study of pressure-driven water transport through graphene bilayers
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DOI：
10.1039/c5cp04976h
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发表时间：
2016-01-21
影响因子：
3.3
通讯作者：
Zhou, Kun
中科院分区：
文献类型：
--
作者：
Liu, Bo;Wu, Renbing;Zhou, Kun
通过分子动力学模拟研究了由GE双层膜形成的纳米通道内压力驱动的水输运。流动驱动压力和通道尺寸，以及水分子和GE双层之间的相互作用强度的影响进行了研究和理解，通过探索水分子的分布，它们的平均速度，和它们之间的摩擦和通道壁。观察到超快的水流速和不同的通道尺寸的水流速的依赖性被发现为弱和强的相互作用强度。发现GE双层内的层状水结构在影响水流速方面起着重要作用。该研究对今后纳米过滤和水净化技术中GE基纳米材料的设计和应用具有重要意义。
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.