Watkins Marquita, Sizochenko Natalia, Moore Quentarius, Golebiowski Marek, Leszczynska Danuta, Leszczynski Jerzy
Interdisciplinary Center for Nanotoxicity, Jackson State University, 1400 J.R. Lynch Street, Jackson, MS, 39217, USA.
Laboratory of Analysis of Natural Compounds, Department of Environmental Analysis, Faculty of Chemistry, University of Gdańsk, ul. Wita Stwosza 63, 80-308, Gdańsk, Poland.
J Mol Model. 2017 Feb;23(2):39. doi: 10.1007/s00894-016-3204-9. Epub 2017 Jan 24.
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.
饮用水中氯酚的存在可能对人体健康有害。在开发水处理过程中从饮用水中去除有毒物质的方法以限制人类接触这些污染物时，了解特定实验条件下的吸附机制将是有益的。在本研究中，我们使用密度泛函理论（DFT）方法研究了氯酚在多壁碳纳米管上的吸附。该方法用于研究六种溶剂、五种类型的纳米管和六种氯酚之间的选定相互作用。实验数据用于构建描述回收过程的结构-吸附关系（SAR）模型。在计算中，通过使用新型特定混合物描述符考虑了溶剂和氯酚之间的特定相互作用。
