Seawater desalination using pillared graphene as a novel nano-membrane in reverse osmosis process: nonequilibrium MD simulation study

Literature Information

Publication Date 2018-08-04
DOI 10.1039/C8CP02820F
Impact Factor 3.676
Authors

Sayyed Jalil Mahdizadeh, Golnoosh Akhlamadi


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Abstract

Herein, the applicability and efficiency of two types of pillared graphene nanostructures, namely, (6,6)@G and (7,7)@G, were investigated as membranes in reverse osmosis seawater desalination using extensive nonequilibrium molecular dynamics simulations. The water permeability for (6,6)@G and (7,7)@G membranes was estimated at 4.2 and 6.6 L h−1 cm−2 MPa−1, respectively. According to the results, a complete (100%) and pressure-independent salt rejection was estimated for both membranes. In addition, the mechanism of seawater desalination through the pillared graphene membranes was investigated via the density distribution profile of water molecules inside the pillar channels. Furthermore, a series of steered MD simulations were performed to construct the potential of mean force (PMF) profile of water molecules and salt ions passing through the membranes channels. The passing free energy barriers of Na+ and Cl− ions and water molecules are 0.86, 0.62, and 0.22 eV, respectively, for the (6,6)@G membrane. The corresponding quantities for the (7,7)@G membrane are 0.71, 0.44, and 0.11 eV, respectively.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

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