Adsorption modeling of organic compounds (OCs) by carbon nanotubes (CNTs): role of OC and CNT properties on the linear solvation energy relationship

This study evaluated a comprehensive database for the adsorption of polar and nonpolar organic compounds (OCs) by carbon nanotubes (CNTs) and to use the linear solvation energy relationship (LSER) technique for developing predictive adsorption models of OCs by multi-walled carbon nanotubes (MWCNTs)...

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Autor principal:	Gamze Ersan
Formato:	article
Lenguaje:	EN
Publicado:	IWA Publishing 2021
Materias:	adsorption carbon nanotubes lser modeling organic compounds Environmental technology. Sanitary engineering TD1-1066
Acceso en línea:	https://doaj.org/article/13c60100f7da4bf7945c8619fe1cdea0
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spelling	oai:doaj.org-article:13c60100f7da4bf7945c8619fe1cdea02021-11-06T11:24:14ZAdsorption modeling of organic compounds (OCs) by carbon nanotubes (CNTs): role of OC and CNT properties on the linear solvation energy relationship0273-12231996-973210.2166/wst.2021.346https://doaj.org/article/13c60100f7da4bf7945c8619fe1cdea02021-10-01T00:00:00Zhttp://wst.iwaponline.com/content/84/7/1635https://doaj.org/toc/0273-1223https://doaj.org/toc/1996-9732This study evaluated a comprehensive database for the adsorption of polar and nonpolar organic compounds (OCs) by carbon nanotubes (CNTs) and to use the linear solvation energy relationship (LSER) technique for developing predictive adsorption models of OCs by multi-walled carbon nanotubes (MWCNTs) and single-walled carbon nanotubes (SWCNTs). The results showed that coefficient of determinations (R2) values for all compounds are higher variability in the 200 g/mol molecular weight cutoff (74–99%). When the molecular weight cutoff of all OCs is higher than 200 g/mol, the trend of their R2 values is decreased (less than 70%). Among all adsorbate descriptor coefficients, V and B terms are the most significant descriptors (p-values ≤ 0.05) in LSER equations for adsorption of low molecular weight polar and nonpolar OCs by both CNTs. Besides, KOW normalization of all Kd values did not have significant impact on the regression of the LSER model, indicating that hydrophobic interactions are not sole mechanism for the adsorption of OCs on CNTs. Lastly, SWCNTs exhibited higher polar OCs uptake than MWCNTs, which was attributed to more polar surface of SWCNTs as suggested by its high oxygen content (%10). HIGHLIGHTS Adsorption data for 119 OCs by MWCNTs and 45 OCs by SWCNTs were modeled.; Adsorption of low/high molecular weight polar and nonpolar OCs by both CNTs predicted.; V and B terms are the most significant descriptors (p-values ≤ 0.05) in LSER equations.; KOW normalization of all Kd values did not significant impact on the LSER model.; SWCNTs exhibited higher polar OCs uptake than MWCNTs.;Gamze ErsanIWA Publishingarticleadsorptioncarbon nanotubeslsermodelingorganic compoundsEnvironmental technology. Sanitary engineeringTD1-1066ENWater Science and Technology, Vol 84, Iss 7, Pp 1635-1647 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	adsorption carbon nanotubes lser modeling organic compounds Environmental technology. Sanitary engineering TD1-1066
spellingShingle	adsorption carbon nanotubes lser modeling organic compounds Environmental technology. Sanitary engineering TD1-1066 Gamze Ersan Adsorption modeling of organic compounds (OCs) by carbon nanotubes (CNTs): role of OC and CNT properties on the linear solvation energy relationship
description	This study evaluated a comprehensive database for the adsorption of polar and nonpolar organic compounds (OCs) by carbon nanotubes (CNTs) and to use the linear solvation energy relationship (LSER) technique for developing predictive adsorption models of OCs by multi-walled carbon nanotubes (MWCNTs) and single-walled carbon nanotubes (SWCNTs). The results showed that coefficient of determinations (R2) values for all compounds are higher variability in the 200 g/mol molecular weight cutoff (74–99%). When the molecular weight cutoff of all OCs is higher than 200 g/mol, the trend of their R2 values is decreased (less than 70%). Among all adsorbate descriptor coefficients, V and B terms are the most significant descriptors (p-values ≤ 0.05) in LSER equations for adsorption of low molecular weight polar and nonpolar OCs by both CNTs. Besides, KOW normalization of all Kd values did not have significant impact on the regression of the LSER model, indicating that hydrophobic interactions are not sole mechanism for the adsorption of OCs on CNTs. Lastly, SWCNTs exhibited higher polar OCs uptake than MWCNTs, which was attributed to more polar surface of SWCNTs as suggested by its high oxygen content (%10). HIGHLIGHTS Adsorption data for 119 OCs by MWCNTs and 45 OCs by SWCNTs were modeled.; Adsorption of low/high molecular weight polar and nonpolar OCs by both CNTs predicted.; V and B terms are the most significant descriptors (p-values ≤ 0.05) in LSER equations.; KOW normalization of all Kd values did not significant impact on the LSER model.; SWCNTs exhibited higher polar OCs uptake than MWCNTs.;
format	article
author	Gamze Ersan
author_facet	Gamze Ersan
author_sort	Gamze Ersan
title	Adsorption modeling of organic compounds (OCs) by carbon nanotubes (CNTs): role of OC and CNT properties on the linear solvation energy relationship
title_short	Adsorption modeling of organic compounds (OCs) by carbon nanotubes (CNTs): role of OC and CNT properties on the linear solvation energy relationship
title_full	Adsorption modeling of organic compounds (OCs) by carbon nanotubes (CNTs): role of OC and CNT properties on the linear solvation energy relationship
title_fullStr	Adsorption modeling of organic compounds (OCs) by carbon nanotubes (CNTs): role of OC and CNT properties on the linear solvation energy relationship
title_full_unstemmed	Adsorption modeling of organic compounds (OCs) by carbon nanotubes (CNTs): role of OC and CNT properties on the linear solvation energy relationship
title_sort	adsorption modeling of organic compounds (ocs) by carbon nanotubes (cnts): role of oc and cnt properties on the linear solvation energy relationship
publisher	IWA Publishing
publishDate	2021
url	https://doaj.org/article/13c60100f7da4bf7945c8619fe1cdea0
work_keys_str_mv	AT gamzeersan adsorptionmodelingoforganiccompoundsocsbycarbonnanotubescntsroleofocandcntpropertiesonthelinearsolvationenergyrelationship
_version_	1718443654481182720

Adsorption modeling of organic compounds (OCs) by carbon nanotubes (CNTs): role of OC and CNT properties on the linear solvation energy relationship

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