Linear solvation energy relationships (LSER) for adsorption of organic compounds by carbon nanotubes

WATER RESEARCH

卷:98

Article

Ersan, Gamze¹  Apul, Onur G.²  Karanfil, Tanju¹ 

[1] Clemson Univ, Dept Environm Engn & Earth Sci, Anderson, SC 29625 USA

[2] Arizona State Univ, Dept Civil Environm & Sustainable Engn, Tempe, AZ 85287 USA

关键词: LSER;    Carbon nanotubes;    Aromatic;    Aliphatic;    Adsorption;   

DOI  :  10.1016/j.watres.2016.03.067

来源: Elsevier

【 摘 要 】

The objective of this paper was to create a comprehensive database for the adsorption of organic compounds by carbon nanotubes (CNTs) and to use the Linear Solvation Energy Relationship (LSER) technique for developing predictive adsorption models of organic compounds (OCs) by multi -walled carbon nanotubes (MWCNTs) and single -walled carbon nanotubes (SWCNTs). Adsorption data for 123 OCs by MWCNTs and 48 OCs by SWCNTs were compiled from the literature, including some experimental results obtained in our laboratory. The roles of selected OCs properties and CNT types were examined with LSER models. The results showed that the r(2) values of the LSER models displayed small variability for aromatic compounds smaller than 220 g/mol, after which a decreasing trend was observed. The data available for aliphatics was mainly for molecular weights smaller than 250 g/mol, which showed a similar trend to that of aromatics. The r(2) values for the LSER model on the adsorption of aromatic and aliphatic OCs by SWCNTs and MWCNTs were relatively similar indicating the linearity of LSER models did not depend on the CNT types. Among all LSER model descriptors, V term (molecular volume) for aromatic OCs and B term (basicity) for aliphatic OCs were the most predominant descriptors on both type of CNTs. The presence of R term (excess molar refractivity) in LSER model equations resulted in decreases for both V and P (polarizability) parameters without affecting the r(2) values. Overall, the results demonstrate that successful predictive models can be developed for the adsorption of OCs by MWCNTs and SWCNTs with LSER techniques. (C) 2016 Elsevier Ltd. All rights reserved.

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