Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure–property relationship analysis

  • Marquita Watkins
  • Natalia Sizochenko
  • Quentarius Moore
  • Marek Golebiowski
  • Danuta Leszczynska
  • Jerzy Leszczynski
Original Paper
Part of the following topical collections:
  1. 7th Conference on Modeling & Design of Molecular Materials in Trzebnica (MDMM 2016)


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.


Chlorophenols Carbon nanotubes Adsorption DFT Structure–property relationship Pollutants 



The authors thank the National Science Foundation for financial support (NSF EPSCoR # 362492-190200-01\NSFEPS-0903787 and NSF CREST grant HRD # 1547754).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

894_2016_3204_MOESM1_ESM.doc (86 kb)
ESM 1 (DOC 85 kb)


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Copyright information

© Springer-Verlag Berlin Heidelberg 2017

Authors and Affiliations

  • Marquita Watkins
    • 1
  • Natalia Sizochenko
    • 1
  • Quentarius Moore
    • 1
  • Marek Golebiowski
    • 2
  • Danuta Leszczynska
    • 3
  • Jerzy Leszczynski
    • 1
  1. 1.Interdisciplinary Center for NanotoxicityJackson State UniversityJacksonUSA
  2. 2.Laboratory of Analysis of Natural Compounds, Department of Environmental Analysis, Faculty of ChemistryUniversity of GdańskGdańskPoland
  3. 3.Department of Civil and Environmental EngineeringJackson State UniversityJacksonUSA

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