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Monte Carlo Simulation and Experimental Studies of CO(2), CH(4) and Their Mixture Capture in Porous Carbons
Adsorption of carbon dioxide and methane in porous activated carbon and carbon nanotube was studied experimentally and by Grand Canonical Monte Carlo (GCMC) simulation. A gravimetric analyzer was used to obtain the experimental data, while in the simulation we used graphitic slit pores of various po...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8122650/ https://www.ncbi.nlm.nih.gov/pubmed/33919174 http://dx.doi.org/10.3390/molecules26092413 |
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author | Kohmuean, Pakamas Inthomya, Worapoj Wongkoblap, Atichat Tangsathitkulchai, Chaiyot |
author_facet | Kohmuean, Pakamas Inthomya, Worapoj Wongkoblap, Atichat Tangsathitkulchai, Chaiyot |
author_sort | Kohmuean, Pakamas |
collection | PubMed |
description | Adsorption of carbon dioxide and methane in porous activated carbon and carbon nanotube was studied experimentally and by Grand Canonical Monte Carlo (GCMC) simulation. A gravimetric analyzer was used to obtain the experimental data, while in the simulation we used graphitic slit pores of various pore size to model activated carbon and a bundle of graphitic cylinders arranged hexagonally to model carbon nanotube. Carbon dioxide was modeled as a 3-center-Lennard-Jones (LJ) molecule with three fixed partial charges, while methane was modeled as a single LJ molecule. We have shown that the behavior of adsorption for both activated carbon and carbon nanotube is sensitive to pore width and the crossing of isotherms is observed because of the molecular packing, which favors commensurate packing for some pore sizes. Using the adsorption data of pure methane or carbon dioxide on activated carbon, we derived its pore size distribution (PSD), which was found to be in good agreement with the PSD obtained from the analysis of nitrogen adsorption data at 77 K. This derived PSD was used to describe isotherms at other temperatures as well as isotherms of mixture of carbon dioxide and methane in activated carbon and carbon nanotube at 273 and 300 K. Good agreement between the computed and experimental isotherm data was observed, thus justifying the use of a simple adsorption model. |
format | Online Article Text |
id | pubmed-8122650 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-81226502021-05-16 Monte Carlo Simulation and Experimental Studies of CO(2), CH(4) and Their Mixture Capture in Porous Carbons Kohmuean, Pakamas Inthomya, Worapoj Wongkoblap, Atichat Tangsathitkulchai, Chaiyot Molecules Article Adsorption of carbon dioxide and methane in porous activated carbon and carbon nanotube was studied experimentally and by Grand Canonical Monte Carlo (GCMC) simulation. A gravimetric analyzer was used to obtain the experimental data, while in the simulation we used graphitic slit pores of various pore size to model activated carbon and a bundle of graphitic cylinders arranged hexagonally to model carbon nanotube. Carbon dioxide was modeled as a 3-center-Lennard-Jones (LJ) molecule with three fixed partial charges, while methane was modeled as a single LJ molecule. We have shown that the behavior of adsorption for both activated carbon and carbon nanotube is sensitive to pore width and the crossing of isotherms is observed because of the molecular packing, which favors commensurate packing for some pore sizes. Using the adsorption data of pure methane or carbon dioxide on activated carbon, we derived its pore size distribution (PSD), which was found to be in good agreement with the PSD obtained from the analysis of nitrogen adsorption data at 77 K. This derived PSD was used to describe isotherms at other temperatures as well as isotherms of mixture of carbon dioxide and methane in activated carbon and carbon nanotube at 273 and 300 K. Good agreement between the computed and experimental isotherm data was observed, thus justifying the use of a simple adsorption model. MDPI 2021-04-21 /pmc/articles/PMC8122650/ /pubmed/33919174 http://dx.doi.org/10.3390/molecules26092413 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Kohmuean, Pakamas Inthomya, Worapoj Wongkoblap, Atichat Tangsathitkulchai, Chaiyot Monte Carlo Simulation and Experimental Studies of CO(2), CH(4) and Their Mixture Capture in Porous Carbons |
title | Monte Carlo Simulation and Experimental Studies of CO(2), CH(4) and Their Mixture Capture in Porous Carbons |
title_full | Monte Carlo Simulation and Experimental Studies of CO(2), CH(4) and Their Mixture Capture in Porous Carbons |
title_fullStr | Monte Carlo Simulation and Experimental Studies of CO(2), CH(4) and Their Mixture Capture in Porous Carbons |
title_full_unstemmed | Monte Carlo Simulation and Experimental Studies of CO(2), CH(4) and Their Mixture Capture in Porous Carbons |
title_short | Monte Carlo Simulation and Experimental Studies of CO(2), CH(4) and Their Mixture Capture in Porous Carbons |
title_sort | monte carlo simulation and experimental studies of co(2), ch(4) and their mixture capture in porous carbons |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8122650/ https://www.ncbi.nlm.nih.gov/pubmed/33919174 http://dx.doi.org/10.3390/molecules26092413 |
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