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Transport of Water Contaminated with Various Ions Through Nanoporous Graphene: A Molecular Dynamics Simulation

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Abstract

Through extensive MD simulations, desalination of water contaminated with various ions including \({\mathrm{Na}}^{+}\), \({\mathrm{K}}^{+}\), \({\mathrm{Mg}}^{2+}\), \({\mathrm{Ca}}^{2+}\), and \({\mathrm{Cl}}^{-}\) through monolayer graphene is explored, and the influences of nanopore diameter, applied pressure, contaminant concentration, and functional groups on the number of permeated water through the membrane and ion rejection are quantified. Obtained results reveal that there exists an optimum pore diameter in which maximum ion rejection by the membrane occurs. Also, it is demonstrated that the hydration energy of ions is potentially effective in ion rejection, so ions with lower hydration energy are more likely to pass through the membrane. This conclusion applies to all contaminant concentrations. Moreover, it is found that the effect of increasing the external pressure on the water permeability is more for the membranes with smaller diameters. This observation may be crucial in designing such membranes. Finally, it is shown that the hydroxylated pore has higher water permeability than the carboxylated pores. In contrast, the carboxylated pore is better at ion rejection than the hydroxylated and pristine pores.

Article Highlights

  • The desalination of water contaminated with various ions by graphene is evaluated.

  • The effects of pore size, ion concentration, and functional groups are explored.

  • The rejection of different ions for nanopores smaller than 9 Å is 100%.

  • As ion concentration increases, water permeation through the membrane decreases.

  • Water permeation for hydroxylated pore is greater than for carboxylated pore.

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Data Availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author upon reasonable request.

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  1. Center of Excellence in Energy Conversion (CEEC), School of Mechanical Engineering, Sharif University of Technology, Azadi Avenue, Tehran, Iran

    Mohammad Rahiminejad, Vahid Mortazavi, Ali Moosavi & Ali Nouri-Borujerdi

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  1. Mohammad Rahiminejad
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  2. Vahid Mortazavi
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  3. Ali Moosavi
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Correspondence to Ali Moosavi.

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Rahiminejad, M., Mortazavi, V., Moosavi, A. et al. Transport of Water Contaminated with Various Ions Through Nanoporous Graphene: A Molecular Dynamics Simulation. Transp Porous Med 146, 537–557 (2023). https://doi.org/10.1007/s11242-022-01870-9

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