Monte Carlo Simulation Strategies for Predicting CO/CH Adsorption onto Activated Carbons from Pure Gas Isotherms
The problem of predicting the adsorptive properties of activated carbon (AC) towards a mixture of gases from the simple knowledge of the adsorption properties of the pure components is addressed, with special reference to the CO 2 /CH 4 mixture. The adsorption process for the pure gases and their mi...
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| Format: | Article |
| Language: | English |
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SAGE Publishing
2011-07-01
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| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1260/0263-6174.29.7.651 |
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| author | José C.A. de Oliveira Rafael B. Rios Raúl H. López Hugo R. Peixoto Valéria Cornette A. Eurico B. Torres Célio L. Cavalcante Diana C.S. Azevedo Giorgio Zgrablich |
| author_facet | José C.A. de Oliveira Rafael B. Rios Raúl H. López Hugo R. Peixoto Valéria Cornette A. Eurico B. Torres Célio L. Cavalcante Diana C.S. Azevedo Giorgio Zgrablich |
| author_sort | José C.A. de Oliveira |
| collection | DOAJ |
| description | The problem of predicting the adsorptive properties of activated carbon (AC) towards a mixture of gases from the simple knowledge of the adsorption properties of the pure components is addressed, with special reference to the CO 2 /CH 4 mixture. The adsorption process for the pure gases and their mixtures was simulated using the Grand Canonical Monte Carlo (GCMC) method and the calculations were then used to analyze experimental isotherms for the pure gases and for mixtures with different molar fractions in the gaseous phase. It was shown that the pore-size distributions (PSDs) “sensed” by each of the pure probe gases was different one from the other and also from the PSDs “seen” by the mixture. A mixing rule for combining the PSDs corresponding to the pure gases is proposed for obtaining predictions regarding the adsorption of the corresponding mixtures, which are then compared with those arising from the classical IAST approximation. For this purpose, selectivity curves for CO 2 relative to CH 4 have been calculated and compared with experimental values. It was concluded that, for the adsorbate/adsorbent system under study, the proposed GCMC mixed model was capable of predicting the binary adsorption equilibrium, and especially the selectivity, more accurately than the IAST. |
| format | Article |
| id | doaj-art-a24535988ebb47818a78f21a7f91f734 |
| institution | Kabale University |
| issn | 0263-6174 2048-4038 |
| language | English |
| publishDate | 2011-07-01 |
| publisher | SAGE Publishing |
| record_format | Article |
| series | Adsorption Science & Technology |
| spelling | doaj-art-a24535988ebb47818a78f21a7f91f7342025-01-03T00:12:13ZengSAGE PublishingAdsorption Science & Technology0263-61742048-40382011-07-012910.1260/0263-6174.29.7.651Monte Carlo Simulation Strategies for Predicting CO/CH Adsorption onto Activated Carbons from Pure Gas IsothermsJosé C.A. de Oliveira0Rafael B. Rios1Raúl H. López2Hugo R. Peixoto3Valéria Cornette4A. Eurico B. Torres5Célio L. Cavalcante6Diana C.S. Azevedo7Giorgio Zgrablich8 Instituto de Física Aplicada (INFAP), Universidad Nacional de San Luis-CONICET, Ej. de los Andes 950, 5700 San Luis, Argentina Grupo de Pesquisa em Separações por Adsorção (GPSA), Departamento de Engenharia Química, Universidade Federal do Cearà, Campus do PICI, Fortaleza, Brasil Instituto de Física Aplicada (INFAP), Universidad Nacional de San Luis-CONICET, Ej. de los Andes 950, 5700 San Luis, Argentina Grupo de Pesquisa em Separações por Adsorção (GPSA), Departamento de Engenharia Química, Universidade Federal do Cearà, Campus do PICI, Fortaleza, Brasil Instituto de Física Aplicada (INFAP), Universidad Nacional de San Luis-CONICET, Ej. de los Andes 950, 5700 San Luis, Argentina Grupo de Pesquisa em Separações por Adsorção (GPSA), Departamento de Engenharia Química, Universidade Federal do Cearà, Campus do PICI, Fortaleza, Brasil Grupo de Pesquisa em Separações por Adsorção (GPSA), Departamento de Engenharia Química, Universidade Federal do Cearà, Campus do PICI, Fortaleza, Brasil Grupo de Pesquisa em Separações por Adsorção (GPSA), Departamento de Engenharia Química, Universidade Federal do Cearà, Campus do PICI, Fortaleza, Brasil Instituto de Física Aplicada (INFAP), Universidad Nacional de San Luis-CONICET, Ej. de los Andes 950, 5700 San Luis, ArgentinaThe problem of predicting the adsorptive properties of activated carbon (AC) towards a mixture of gases from the simple knowledge of the adsorption properties of the pure components is addressed, with special reference to the CO 2 /CH 4 mixture. The adsorption process for the pure gases and their mixtures was simulated using the Grand Canonical Monte Carlo (GCMC) method and the calculations were then used to analyze experimental isotherms for the pure gases and for mixtures with different molar fractions in the gaseous phase. It was shown that the pore-size distributions (PSDs) “sensed” by each of the pure probe gases was different one from the other and also from the PSDs “seen” by the mixture. A mixing rule for combining the PSDs corresponding to the pure gases is proposed for obtaining predictions regarding the adsorption of the corresponding mixtures, which are then compared with those arising from the classical IAST approximation. For this purpose, selectivity curves for CO 2 relative to CH 4 have been calculated and compared with experimental values. It was concluded that, for the adsorbate/adsorbent system under study, the proposed GCMC mixed model was capable of predicting the binary adsorption equilibrium, and especially the selectivity, more accurately than the IAST.https://doi.org/10.1260/0263-6174.29.7.651 |
| spellingShingle | José C.A. de Oliveira Rafael B. Rios Raúl H. López Hugo R. Peixoto Valéria Cornette A. Eurico B. Torres Célio L. Cavalcante Diana C.S. Azevedo Giorgio Zgrablich Monte Carlo Simulation Strategies for Predicting CO/CH Adsorption onto Activated Carbons from Pure Gas Isotherms Adsorption Science & Technology |
| title | Monte Carlo Simulation Strategies for Predicting CO/CH Adsorption onto Activated Carbons from Pure Gas Isotherms |
| title_full | Monte Carlo Simulation Strategies for Predicting CO/CH Adsorption onto Activated Carbons from Pure Gas Isotherms |
| title_fullStr | Monte Carlo Simulation Strategies for Predicting CO/CH Adsorption onto Activated Carbons from Pure Gas Isotherms |
| title_full_unstemmed | Monte Carlo Simulation Strategies for Predicting CO/CH Adsorption onto Activated Carbons from Pure Gas Isotherms |
| title_short | Monte Carlo Simulation Strategies for Predicting CO/CH Adsorption onto Activated Carbons from Pure Gas Isotherms |
| title_sort | monte carlo simulation strategies for predicting co ch adsorption onto activated carbons from pure gas isotherms |
| url | https://doi.org/10.1260/0263-6174.29.7.651 |
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