Water flow modeling through a graphene-based nanochannel: theory and simulation

文献情報

出版日 2019-01-22

DOI 10.1039/C8CP06839A

インパクトファクター 3.676

著者

Mahboubeh Kargar

原文を見る

要旨

Understanding the behavior of water molecule transport through artificial nano-channels is essential in designing novel nanofluidic devices that could be used especially in nanofiltration processes. In this study, using nonequilibrium molecular dynamics (MD) simulations, we simulated the water flow through different graphene-based channels to investigate the influences of some key factors such as the channel thickness and applied pressure on the water flow. It was demonstrated that the water flow was enhanced by increasing the applied pressure and channel thickness. Our results indicated that a third order polynomial curve could describe the variation of the water flow as a function of the channel thickness and the applied pressure. In addition, we improved the hydrodynamics equation used to consider the water flow through nano-channels, by adding two terms to describe the slip effect and the entrance/exit effect, in which the first term increased the water flow rate, while the second term reduced it. This study may be helpful in designing high-performance graphene-based membranes with some practical applications such as desalination.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.