Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption

Abstract To study the adsorption characteristics of CO, CO2, N2, O2, and their binary-components in lignite coal, reveal the influence of CO2 or N2 injection and air leakage on the desorption of CO in goafs, a lignite model (C206H206N2O44) was established, and the supercell structure was optimized u...

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Autores principales:	Jing Zhang, Jiren Wang, Chunhua Zhang, Zongxiang Li, Jinchao Zhu, Bing Lu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/664cf7435cad473fb0a2c25ea2dda68f
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spelling	oai:doaj.org-article:664cf7435cad473fb0a2c25ea2dda68f2021-12-02T18:24:53ZMolecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption10.1038/s41598-021-91197-02045-2322https://doaj.org/article/664cf7435cad473fb0a2c25ea2dda68f2021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-91197-0https://doaj.org/toc/2045-2322Abstract To study the adsorption characteristics of CO, CO2, N2, O2, and their binary-components in lignite coal, reveal the influence of CO2 or N2 injection and air leakage on the desorption of CO in goafs, a lignite model (C206H206N2O44) was established, and the supercell structure was optimized under temperatures of 288.15–318.15 K for molecular simulation. Based on molecular dynamics, the Grand Canonical Monte Carlo method was used to simulate the adsorption characteristics and the Langmuir equation was used to fit the adsorption isotherms of gases. The results show that for single-components, the order of adsorption capacity is CO2 > CO > O2 > N2. For binary-components, the competitive adsorption capacities of CO2 and CO are approximate. In the low-pressure zone, the competitive adsorption capacity of CO2 is stronger than that of CO, and the CO is stronger than N2 or O2. From the simulation, it can be seen that CO2, N2 or O2 will occupy adsorption sites, causing CO desorption. Therefore, to prevent the desorption of the original CO in the goaf, it is not suitable to use CO2 or N2 injection for fire prevention, and the air leakage at the working faces need to be controlled.Jing ZhangJiren WangChunhua ZhangZongxiang LiJinchao ZhuBing LuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Jing Zhang Jiren Wang Chunhua Zhang Zongxiang Li Jinchao Zhu Bing Lu Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption
description	Abstract To study the adsorption characteristics of CO, CO2, N2, O2, and their binary-components in lignite coal, reveal the influence of CO2 or N2 injection and air leakage on the desorption of CO in goafs, a lignite model (C206H206N2O44) was established, and the supercell structure was optimized under temperatures of 288.15–318.15 K for molecular simulation. Based on molecular dynamics, the Grand Canonical Monte Carlo method was used to simulate the adsorption characteristics and the Langmuir equation was used to fit the adsorption isotherms of gases. The results show that for single-components, the order of adsorption capacity is CO2 > CO > O2 > N2. For binary-components, the competitive adsorption capacities of CO2 and CO are approximate. In the low-pressure zone, the competitive adsorption capacity of CO2 is stronger than that of CO, and the CO is stronger than N2 or O2. From the simulation, it can be seen that CO2, N2 or O2 will occupy adsorption sites, causing CO desorption. Therefore, to prevent the desorption of the original CO in the goaf, it is not suitable to use CO2 or N2 injection for fire prevention, and the air leakage at the working faces need to be controlled.
format	article
author	Jing Zhang Jiren Wang Chunhua Zhang Zongxiang Li Jinchao Zhu Bing Lu
author_facet	Jing Zhang Jiren Wang Chunhua Zhang Zongxiang Li Jinchao Zhu Bing Lu
author_sort	Jing Zhang
title	Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption
title_short	Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption
title_full	Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption
title_fullStr	Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption
title_full_unstemmed	Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption
title_sort	molecular simulation of gases competitive adsorption in lignite and analysis of original co desorption
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/664cf7435cad473fb0a2c25ea2dda68f
work_keys_str_mv	AT jingzhang molecularsimulationofgasescompetitiveadsorptioninligniteandanalysisoforiginalcodesorption AT jirenwang molecularsimulationofgasescompetitiveadsorptioninligniteandanalysisoforiginalcodesorption AT chunhuazhang molecularsimulationofgasescompetitiveadsorptioninligniteandanalysisoforiginalcodesorption AT zongxiangli molecularsimulationofgasescompetitiveadsorptioninligniteandanalysisoforiginalcodesorption AT jinchaozhu molecularsimulationofgasescompetitiveadsorptioninligniteandanalysisoforiginalcodesorption AT binglu molecularsimulationofgasescompetitiveadsorptioninligniteandanalysisoforiginalcodesorption
_version_	1718378099765149696

Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption

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