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• W3196704146 endingPage "117410" @default.
• W3196704146 startingPage "117410" @default.
• W3196704146 abstract "• Electric field increase the activity of Hg 2+ ions. • Electric field significantly enhances the adsorption of Hg 2+ by epoxy group. • Electric field reduces the energy barrier for Hg 2+ to approach GO. • Electric field can shorten the mean residence time for coordinated water. • Electric field may not be conducive to the complexation of Hg 2+ with GO. A novel method to enhance the adsorption of Hg 2+ by graphene oxide (GO) based on external electrostatic field was investigated by using molecular dynamics simulations. The mechanism of enhancement of adsorption performance was revealed by calculating and analyzing radial distribution function, coordinated water molecules around Hg 2+ , interaction energy, potential of mean force, mean residence time and density distribution of water around GO with electrostatic field. The results show that the presence of electrostatic field will increase the activity of Hg 2+ ions by reducing coordination water number around Hg 2+ , increase the electrostatic attraction between Hg 2+ and GO, and reduce the energy barrier for Hg 2+ to be overcome in the process of approaching GO. In addition, electrostatic field will enhance adsorption of Hg 2+ by functional groups, especially improve adsorption capacity of epoxy groups. Moreover, electrostatic field can increase the number density of water near the surface of GO, but may not be conducive to the complexation of Hg 2+ with GO surface. The results of this article are helpful to understand the internal mechanism of the electrostatic field affecting the adsorption of Hg 2+ ions by GO, which will provide a new approach to optimize the technology of removing heavy metal ions in water." @default.
• W3196704146 created "2021-09-13" @default.
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• W3196704146 date "2021-11-01" @default.
• W3196704146 modified "2023-09-26" @default.
• W3196704146 title "Enhanced adsorption efficiency of graphene oxide by electrostatic field for Hg(II) removal from water" @default.
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• W3196704146 doi "https://doi.org/10.1016/j.molliq.2021.117410" @default.
• W3196704146 hasPublicationYear "2021" @default.
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