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Inner Surface Modification of 1.76nm Diameter (13,13) Carbon Nanotubes and the Desalination Behavior of its Reverse Osmosis Membrane

Abstract

Since wide carbon nanotubes (CNTs) have higher water flux and lower cost than narrow ones, a set of RO membranes with modified 1.76nm diameter CNTs (13,13) were built in this paper and the mechanisms of water flux and salt rejection were studied through molecular dynamics simulation. In this paper, opposite charged functional groups (-CH2COO and –CH2NH3+) were added to the interior of CNT to construct a throat similar to protein Aquaporin-4. The conductance, potential of mean force and density distribution of ions in CNTs were examined. In this study, the results showed that salt rejection of CNTs inner-modified with opposite charged groups could dramatically be improved under 200 MPa. CNTs inner-modified with four pairs of -CH2COO- and -CH2NH3+ could lead to 100% salt rejection. CNTs modified both to the interior and at the entrance with opposite functional groups could obtain both 100% desalination and high water conduction. Compared to those with only four pairs to the interior, CNTs with three pairs of -CH2COO- and-CH2NH3+ to the interior and one pair or two pairs at entrance led to 100% desalination with 12% increment of water flux. Water flux of functionalized (13,13) CNTs was 3.4 times as high as that in (8,8) CNTs, although it declined to 54% compared to unfunctionalized (13,13) CNTs.

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Publication details

The article was received on 08 Jul 2017, accepted on 12 Oct 2017 and first published on 12 Oct 2017


Article type: Paper
DOI: 10.1039/C7NJ02466E
Citation: New J. Chem., 2017, Accepted Manuscript
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    Inner Surface Modification of 1.76nm Diameter (13,13) Carbon Nanotubes and the Desalination Behavior of its Reverse Osmosis Membrane

    D. Yang, Q. Li, J. Shi, J. Wang and Q. Liu, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C7NJ02466E

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