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Article Number - 1C3CD0564290


Vol.16(20), pp. 1176-1181 , May 2017
DOI: 10.5897/AJB2016.15812
ISSN: 1684-5315



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.
  • Google Scholar
Carlyle Ribeiro Lima
  • Carlyle Ribeiro Lima
  • Molécules Thérapeutiques in Silico, Université Paris Diderot, INSERM UMR-S 973, Sorbonne Paris Cité, 75013, Paris, France.
  • Google Scholar
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.
  • Google Scholar
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.
  • Google Scholar
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.
  • Google Scholar
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.
  • Google Scholar
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.
  • Google Scholar
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.
  • Google Scholar







 Received: 27 November 2016  Accepted: 28 April 2017  Published: 17 May 2017

Copyright © 2017 Author(s) retain the copyright of this article.
This article is published under the terms of the Creative Commons Attribution License 4.0


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.

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APA da Costa, W. A., Lima, C. R., Filho, F. G. S. S., de Oliveira, M. S., Cordeiro, R. M., de Carvalho Junior, R. N., Martelli, M. C., & Brasil, D. S. B. (2017). Computer simulation of benzene, toluene and p-xylene adsorption onto activated carbon. African Journal of Biotechnology , 16(20), 1176-1181.
Chicago Wanessa Almeida da Costa, Carlyle Ribeiro Lima, Frederico Guilherme Santana da Silva Filho, Mozaniel Santana de Oliveira, Renato Macedo Cordeiro, Raul Nunes de Carvalho Junior, Marlice Cruz Martelli and Davi do Socorro Barros Brasil. "Computer simulation of benzene, toluene and p-xylene adsorption onto activated carbon." African Journal of Biotechnology 16, no. 20 (2017): 1176-1181.
MLA Wanessa Almeida da Costa, et al. "Computer simulation of benzene, toluene and p-xylene adsorption onto activated carbon." African Journal of Biotechnology 16.20 (2017): 1176-1181.
   
DOI 10.5897/AJB2016.15812
URL http://academicjournals.org/journal/AJB/article-abstract/1C3CD0564290

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