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Chlorophenols Sorption on Multi-Walled Carbon Nanotubes: DFT Modeling and Structure-Property

2017 SIAM Conference on Computational Science and Engineering

Abstract. Presence of chlorophenols in drinking water could be hazardous to human health. Optimization and computational modeling of experimental conditions of adsorption lead to understanding the mechanisms of this process and to creating the efficient experimental equipment. In the current study, we investigated multi-walled carbon nanotubes by means of density functional theory (DFT) approach. This is applied to study selected types of interactions between six solvents, five types of nanotubes, and six chlorophenols. Experimental data was used to construct structure—adsorption relationships (SAR) models that describe the recovery process. Specific interactions between solvents and chlorophenols were reflected in calculations by using specific, novel mixture descriptors.