Prediction of the phenol removal capacity from water by adsorption on activated carbon

Despite the improvement in understanding the structure of the activated carbons, the procedure for developing new carbonaceous materials suitable for the removal of phenolic compounds is still largely based on trial and error. Until now, there have been no predictive models to assist in the selectio...

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Autores principales:	Ana Luísa Galdino, José C. A. Oliveira, Madson L. Magalhaes, Sebastião M. P. Lucena
Formato:	article
Lenguaje:	EN
Publicado:	IWA Publishing 2021
Materias:	activated carbon adsorption molecular simulation phenol Environmental technology. Sanitary engineering TD1-1066
Acceso en línea:	https://doaj.org/article/ccf1009301b44c88b203c456821fa05e
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spelling	oai:doaj.org-article:ccf1009301b44c88b203c456821fa05e2021-11-06T11:11:47ZPrediction of the phenol removal capacity from water by adsorption on activated carbon0273-12231996-973210.2166/wst.2021.196https://doaj.org/article/ccf1009301b44c88b203c456821fa05e2021-07-01T00:00:00Zhttp://wst.iwaponline.com/content/84/1/135https://doaj.org/toc/0273-1223https://doaj.org/toc/1996-9732Despite the improvement in understanding the structure of the activated carbons, the procedure for developing new carbonaceous materials suitable for the removal of phenolic compounds is still largely based on trial and error. Until now, there have been no predictive models to assist in the selection or synthesis of these adsorbents. Here, we apply molecular simulation to better understand the pore size–adsorption relationship in activated carbons. We simulated a set of phenol isotherms for different carbon pore sizes (8.9, 18.5, and 27.9 Å), named representative pores. The pore size of 8.9 Å is the most efficient in removing diluted phenol in water and was most effective at concentrations of 1.6 × 10−5 mol/L. The other pores are effective at concentrations of three orders of magnitude above this. A predictive approach for phenol removal capacity, based in the representative pore methodology, was proposed and validated for commercial activated carbon. Moreover, we present evidence that this method can be extended to other phenolic compounds. HIGHLIGHTS Molecular simulation helps to investigate the pore size–adsorption behavior of phenol-diluted solutions in activated carbon.; Representative pores can predict adsorption in commercial activated carbon.; The method can be extended for others phenolic compounds.;Ana Luísa GaldinoJosé C. A. OliveiraMadson L. MagalhaesSebastião M. P. LucenaIWA Publishingarticleactivated carbonadsorptionmolecular simulationphenolEnvironmental technology. Sanitary engineeringTD1-1066ENWater Science and Technology, Vol 84, Iss 1, Pp 135-143 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	activated carbon adsorption molecular simulation phenol Environmental technology. Sanitary engineering TD1-1066
spellingShingle	activated carbon adsorption molecular simulation phenol Environmental technology. Sanitary engineering TD1-1066 Ana Luísa Galdino José C. A. Oliveira Madson L. Magalhaes Sebastião M. P. Lucena Prediction of the phenol removal capacity from water by adsorption on activated carbon
description	Despite the improvement in understanding the structure of the activated carbons, the procedure for developing new carbonaceous materials suitable for the removal of phenolic compounds is still largely based on trial and error. Until now, there have been no predictive models to assist in the selection or synthesis of these adsorbents. Here, we apply molecular simulation to better understand the pore size–adsorption relationship in activated carbons. We simulated a set of phenol isotherms for different carbon pore sizes (8.9, 18.5, and 27.9 Å), named representative pores. The pore size of 8.9 Å is the most efficient in removing diluted phenol in water and was most effective at concentrations of 1.6 × 10−5 mol/L. The other pores are effective at concentrations of three orders of magnitude above this. A predictive approach for phenol removal capacity, based in the representative pore methodology, was proposed and validated for commercial activated carbon. Moreover, we present evidence that this method can be extended to other phenolic compounds. HIGHLIGHTS Molecular simulation helps to investigate the pore size–adsorption behavior of phenol-diluted solutions in activated carbon.; Representative pores can predict adsorption in commercial activated carbon.; The method can be extended for others phenolic compounds.;
format	article
author	Ana Luísa Galdino José C. A. Oliveira Madson L. Magalhaes Sebastião M. P. Lucena
author_facet	Ana Luísa Galdino José C. A. Oliveira Madson L. Magalhaes Sebastião M. P. Lucena
author_sort	Ana Luísa Galdino
title	Prediction of the phenol removal capacity from water by adsorption on activated carbon
title_short	Prediction of the phenol removal capacity from water by adsorption on activated carbon
title_full	Prediction of the phenol removal capacity from water by adsorption on activated carbon
title_fullStr	Prediction of the phenol removal capacity from water by adsorption on activated carbon
title_full_unstemmed	Prediction of the phenol removal capacity from water by adsorption on activated carbon
title_sort	prediction of the phenol removal capacity from water by adsorption on activated carbon
publisher	IWA Publishing
publishDate	2021
url	https://doaj.org/article/ccf1009301b44c88b203c456821fa05e
work_keys_str_mv	AT analuisagaldino predictionofthephenolremovalcapacityfromwaterbyadsorptiononactivatedcarbon AT josecaoliveira predictionofthephenolremovalcapacityfromwaterbyadsorptiononactivatedcarbon AT madsonlmagalhaes predictionofthephenolremovalcapacityfromwaterbyadsorptiononactivatedcarbon AT sebastiaomplucena predictionofthephenolremovalcapacityfromwaterbyadsorptiononactivatedcarbon
_version_	1718443760943104000

Prediction of the phenol removal capacity from water by adsorption on activated carbon

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