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Water distillation modeling by disjoint CNT-based channels under the influence of external electric fields

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Abstract

Using molecular dynamics method, the ion rejection and water flow inside flexible disjoint carbon-based channels were examined in the presence of electric fields. The effects of the carbon nanotube diameters and field magnitude on the nano-channel efficiency were investigated. It was observed that water flow through the filter was modified by increasing the radius of nanotubes, while the salt rejection was reduced. The particles’ behaviors inside the channel were described in view of Van der Waals interactions between the water molecules, ions, and carbon atoms. Furthermore, the results indicated that the ion rejection and water flow were increased under the application of proper magnitude of electric fields.

Using MD simulation method, a disjoint CNT-based filter was designed to produce freshwater from a NaCl solution by the aid of external electric field. It was observed that the filter operation was significantly affected by channel structural parameters and amount of applied electric fields.

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Authors and Affiliations

  1. Department of Physics, University of Isfahan, Isfahan, 8174673441, Iran

    S. Hashemzadeh Rizi & A. Lohrasebi

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  1. S. Hashemzadeh Rizi
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  2. A. Lohrasebi
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Correspondence to A. Lohrasebi.

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Rizi, S.H., Lohrasebi, A. Water distillation modeling by disjoint CNT-based channels under the influence of external electric fields. J Mol Model 26, 236 (2020). https://doi.org/10.1007/s00894-020-04492-4

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  • DOI: https://doi.org/10.1007/s00894-020-04492-4

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