Research on adsorption characteristics of H2S, CH4, N2 in coal based on Monte Carlo method

Abstract In order to study the adsorption characteristics of H2S, CH4 and N2 by coal under different conditions, the new macromolecular structure model of Dongqu No. 2 was constructed, and the grand canonical Monte Carlo (GCMC) method was used to simulate the adsorption process of three types of gas...

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Autores principales:	Jiren Wang, Cong Ding, Dameng Gao, Hongpeng Liu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/7780c07f965d4e0aaa3008be2e6bb3ba
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spelling	oai:doaj.org-article:7780c07f965d4e0aaa3008be2e6bb3ba2021-12-02T13:34:10ZResearch on adsorption characteristics of H2S, CH4, N2 in coal based on Monte Carlo method10.1038/s41598-020-78927-62045-2322https://doaj.org/article/7780c07f965d4e0aaa3008be2e6bb3ba2020-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-78927-6https://doaj.org/toc/2045-2322Abstract In order to study the adsorption characteristics of H2S, CH4 and N2 by coal under different conditions, the new macromolecular structure model of Dongqu No. 2 was constructed, and the grand canonical Monte Carlo (GCMC) method was used to simulate the adsorption process of three types of gases in coal. The dependence of adsorption capacity of coal on its temperature, pressure and moisture content was analyzed. The results show that with the increase of pressure and temperature, adsorption isotherms of all the three gases follow Langmuir model. For pressure greater than 2 MPa, the influence of temperature on adsorption capacity was greater than that of pressure. With rise in temperature, the decrease in rate of H2S adsorption was least and drops in the heat of adsorption of H2S most. This indicates that the adsorption of H2S on coal is more stable than those of CH4 and N2. As the water content of coal increased, its adsorption capacity for the present three gases decreased linearly, and the capacity for H2S (1.77 mmol/g) changed the most. The reduction of free volume linearly and preferential occupation of adsorption sites by water molecules are the main reasons for the highest change in the adsorbed amount of H2S gas.Jiren WangCong DingDameng GaoHongpeng LiuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-10 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Jiren Wang Cong Ding Dameng Gao Hongpeng Liu Research on adsorption characteristics of H2S, CH4, N2 in coal based on Monte Carlo method
description	Abstract In order to study the adsorption characteristics of H2S, CH4 and N2 by coal under different conditions, the new macromolecular structure model of Dongqu No. 2 was constructed, and the grand canonical Monte Carlo (GCMC) method was used to simulate the adsorption process of three types of gases in coal. The dependence of adsorption capacity of coal on its temperature, pressure and moisture content was analyzed. The results show that with the increase of pressure and temperature, adsorption isotherms of all the three gases follow Langmuir model. For pressure greater than 2 MPa, the influence of temperature on adsorption capacity was greater than that of pressure. With rise in temperature, the decrease in rate of H2S adsorption was least and drops in the heat of adsorption of H2S most. This indicates that the adsorption of H2S on coal is more stable than those of CH4 and N2. As the water content of coal increased, its adsorption capacity for the present three gases decreased linearly, and the capacity for H2S (1.77 mmol/g) changed the most. The reduction of free volume linearly and preferential occupation of adsorption sites by water molecules are the main reasons for the highest change in the adsorbed amount of H2S gas.
format	article
author	Jiren Wang Cong Ding Dameng Gao Hongpeng Liu
author_facet	Jiren Wang Cong Ding Dameng Gao Hongpeng Liu
author_sort	Jiren Wang
title	Research on adsorption characteristics of H2S, CH4, N2 in coal based on Monte Carlo method
title_short	Research on adsorption characteristics of H2S, CH4, N2 in coal based on Monte Carlo method
title_full	Research on adsorption characteristics of H2S, CH4, N2 in coal based on Monte Carlo method
title_fullStr	Research on adsorption characteristics of H2S, CH4, N2 in coal based on Monte Carlo method
title_full_unstemmed	Research on adsorption characteristics of H2S, CH4, N2 in coal based on Monte Carlo method
title_sort	research on adsorption characteristics of h2s, ch4, n2 in coal based on monte carlo method
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/7780c07f965d4e0aaa3008be2e6bb3ba
work_keys_str_mv	AT jirenwang researchonadsorptioncharacteristicsofh2sch4n2incoalbasedonmontecarlomethod AT congding researchonadsorptioncharacteristicsofh2sch4n2incoalbasedonmontecarlomethod AT damenggao researchonadsorptioncharacteristicsofh2sch4n2incoalbasedonmontecarlomethod AT hongpengliu researchonadsorptioncharacteristicsofh2sch4n2incoalbasedonmontecarlomethod
_version_	1718392803121168384

Research on adsorption characteristics of H2S, CH4, N2 in coal based on Monte Carlo method

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