title: Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure-property relationship analysis.
abstract: The presence of chlorophenols in drinking water can be hazardous to human health. Understanding the mechanisms of adsorption under specific experimental conditions would be beneficial when developing methods to remove toxic substances from drinking water during water treatment in order to limit human exposure to these contaminants. In this study, we investigated the sorption of chlorophenols on multi-walled carbon nanotubes using a density functional theory (DFT) approach. This was applied to study selected interactions between six solvents, five types of nanotubes, and six chlorophenols. Experimental data were used to construct structure-adsorption relationship (SAR) models that describe the recovery process. Specific interactions between solvents and chlorophenols were taken into account in the calculations by using novel specific mixture descriptors.
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Jackson State University, 1400 J.R. Lynch Street, Jackson, MS, 39217, USA.
authors.forename: Marquita
authors.initials: M
authors.lastname: Watkins
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Jackson State University, 1400 J.R. Lynch Street, Jackson, MS, 39217, USA.
authors.forename: Natalia
authors.initials: N
authors.lastname: Sizochenko
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Jackson State University, 1400 J.R. Lynch Street, Jackson, MS, 39217, USA.
authors.forename: Quentarius
authors.initials: Q
authors.lastname: Moore
authors.affiliation: Laboratory of Analysis of Natural Compounds, Department of Environmental Analysis, Faculty of Chemistry, University of Gdańsk, ul. Wita Stwosza 63, 80-308, Gdańsk, Poland.
authors.forename: Marek
authors.initials: M
authors.lastname: Golebiowski
authors.affiliation: Department of Civil and Environmental Engineering, Jackson State University, Jackson, MS, 39217, USA.
authors.forename: Danuta
authors.initials: D
authors.lastname: Leszczynska
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Jackson State University, 1400 J.R. Lynch Street, Jackson, MS, 39217, USA. jerzy@icnanotox.org.
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
keywords: Adsorption; Carbon nanotubes; Chlorophenols; DFT; Pollutants; Structure–property relationship