Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure–property relationship analysis
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- 作者：Marquita Watkins ; Natalia Sizochenko ; Quentarius Moore…
- 关键词：Chlorophenols ; Carbon nanotubes ; Adsorption ; DFT ; Structure–property relationship ; Pollutants
- 刊名：Journal of Molecular Modeling
- 出版年：2017
- 出版时间：February 2017
- 年：2017
- 卷：23
- 期：2
- 全文大小：
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Computer Applications in Chemistry; Molecular Medicine; Computer Appl. in Life Sciences; Characterization and Evaluation of Materials; Theoretical and Computational Chemistry;
- 出版者：Springer Berlin Heidelberg
- ISSN：0948-5023
- 卷排序：23
文摘
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.