African Journal of
Biotechnology

  • Abbreviation: Afr. J. Biotechnol.
  • Language: English
  • ISSN: 1684-5315
  • DOI: 10.5897/AJB
  • Start Year: 2002
  • Published Articles: 12502

Full Length Research Paper

Computer simulation of benzene, toluene and p-xylene adsorption onto activated carbon

Wanessa Almeida da Costa
  • Wanessa Almeida da Costa
  • Program of Post Graduation in Chemical Engineering, Federal University of Para, Rua Augusto Corrêa S/N, Guamá, 66075-900 Belém, Pará, Brazil.
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Carlyle Ribeiro Lima
  • Carlyle Ribeiro Lima
  • Molécules Thérapeutiques in Silico, Université Paris Diderot, INSERM UMR-S 973, Sorbonne Paris Cité, 75013, Paris, France.
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Frederico Guilherme Santana da Silva Filho
  • Frederico Guilherme Santana da Silva Filho
  • IESAM (Faculty of Computer Engineering), Av. Gov. José Malcher, 1148 - Nazaré, Belém - PA, 66055-260, Brazil.
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Mozaniel Santana de Oliveira
  • Mozaniel Santana de Oliveira
  • Program of Post Graduation in Chemical Engineering, Federal University of Para, Rua Augusto Corrêa S/N, Guamá, 66075-900 Belém, Pará, Brazil.
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Renato Macedo Cordeiro
  • Renato Macedo Cordeiro
  • Program of Post Graduation in Chemical Engineering, Federal University of Para, Rua Augusto Corrêa S/N, Guamá, 66075-900 Belém, Pará, Brazil.
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Raul Nunes de Carvalho Junior
  • Raul Nunes de Carvalho Junior
  • LABEX/FEA (Faculty of Food Engineering), Federal University of Para, Rua Augusto Corrêa S/N, Guamá, 66075-900 Belém, Pará, Brazil.
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Marlice Cruz Martelli
  • Marlice Cruz Martelli
  • Program of Post Graduation in Chemical Engineering, Federal University of Para, Rua Augusto Corrêa S/N, Guamá, 66075-900 Belém, Pará, Brazil.
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Davi do Socorro Barros Brasil
  • Davi do Socorro Barros Brasil
  • Program of Post Graduation in Chemical Engineering, Federal University of Para, Rua Augusto Corrêa S/N, Guamá, 66075-900 Belém, Pará, Brazil.
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  •  Received: 27 November 2016
  •  Accepted: 28 April 2017
  •  Published: 17 May 2017

Abstract

In this work, the adsorption of benzene, toluene and p-xylene on activated carbon was verified through a computer simulation. A carbon model was used as the work basis. Several steps were completed from the modeling of the carbon structures and pollutants to simulations of molecular dynamics. After analyzing the results, it was found that the groups: ether, lactone and carbonyl (ketone) present in the carbon structure provided acidic character and due to this fact, and the carbon’s complex network of micropores, the adsorption became viable. This study corroborates the present understanding on this type of phenomenon.

 

Key words: Pollutants, computational chemistry, adsorption, molecular dynamics.

Copyright © 2025 Author(s) retain the copyright of this article.

This article is published under the terms of the Creative Commons Attribution License 4.0

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