Molecular dynamics simulation of electric field driven water and heavy metals transport through fluorinated carbon nanotubes

Abstract

In this study the fluorinated carbon nanotubes (FCNTs) were analyzed to investigate the proficiency of this type of functionalization on removal of heavy metals from water. Electrokinetics desalination properties of (FCNTs) embedded in silicon membrane has been investigated using molecular dynamics simulation. In terms of flow rate enhancement, it was shown that with increment of voltage difference from 0 to 3 V, the water flux hit a peak of 378 H2O/ns (at 2 V) and 415 H2O/ns at (2.4 V) for FCNT and pristine carbon nanotubes (PCNT), respectively. Interestingly, FCNTs retarded the decline of flux condition which allows more water transport for higher voltages. The number of Zn2+ transport events were more than Hg2+, which shows the higher efficiency of this membranes on the removal of Zn2+ cations. Molecular dynamics simulation suggests FCNTs as a possible prospective volunteer for nanostructured carbon based material capable of removing heavy metals while gives the highest water flux compared to pristine carbon nanotubes.