Molecular simulation on the influence of FeS2 on anthracite adsorption of CH4 and O2
In order to study the adsorption characteristics of gas and oxygen in coal seams containing ferrous disulfide, the molecular structure model of anthracite and the structural model of ferrous disulfide were constructed respectively, and the adsorption isotherms of ferrous disulfide crystal and anthra...
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Springer
2024-03-01
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| Series: | Journal of Saudi Chemical Society |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S1319610324000188 |
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| author | Dameng Gao Xinyue Xu |
| author_facet | Dameng Gao Xinyue Xu |
| author_sort | Dameng Gao |
| collection | DOAJ |
| description | In order to study the adsorption characteristics of gas and oxygen in coal seams containing ferrous disulfide, the molecular structure model of anthracite and the structural model of ferrous disulfide were constructed respectively, and the adsorption isotherms of ferrous disulfide crystal and anthracite for single component O2 and CH4 were calculated. Based on the experimental data of inorganic sulfur content in coal, the structural models of ferrous disulfide and anthracite were mixed in different proportions, and the structural models of anthracite with inorganic sulfur content of 1.17 %, 2.61 %, 0.75 % and 3.78 % were established, and the adsorption characteristics of O2 and CH4 were calculated and analyzed. The results show that the adsorption rate of single component O2 in FeS2 is higher than that of CH4, which is greatly influenced by pressure and temperature. The binding capacity of O2 with S is stronger than that with Fe, and CH4 is diagonally adsorbed in ferrous disulfide crystal. At 0 ∼ 1 MPa, the adsorption capacity of anthracite for CH4 is greater than that of O2; After 1 MPa, the adsorption rate and capacity of O2 were higher than that of CH4. With the increase of FeS2 content doped with anthracite, the adsorption capacity of CH4 and O2 decreased. When binary components O2 and CH4 are adsorbed on FeS2-doped anthracite, the larger the proportion of O2, the closer the sum of adsorption capacity of mixed gas is to that of single component gas. |
| format | Article |
| id | doaj-art-034f82c67ad14624af74eabae552e46d |
| institution | Kabale University |
| issn | 1319-6103 |
| language | English |
| publishDate | 2024-03-01 |
| publisher | Springer |
| record_format | Article |
| series | Journal of Saudi Chemical Society |
| spelling | doaj-art-034f82c67ad14624af74eabae552e46d2025-08-20T03:55:32ZengSpringerJournal of Saudi Chemical Society1319-61032024-03-0128210182310.1016/j.jscs.2024.101823Molecular simulation on the influence of FeS2 on anthracite adsorption of CH4 and O2Dameng Gao0Xinyue Xu1College of Safety Science & Engineering, Liaoning Technical University, Huludao, 125105, Liaoning, China; Key Laboratory of Mine Thermodynamic Disaster & Control of Ministry of Education, Liaoning Technical University, Huludao, 125105, Liaoning, China; Institute of Mine Safety Technology, China Academy of Safety Science and Technology, 100012, Beijing, China; Corresponding author at: No.188 Longwan South Street, Huludao 125105, China.College of Safety Science & Engineering, Liaoning Technical University, Huludao, 125105, Liaoning, China; Key Laboratory of Mine Thermodynamic Disaster & Control of Ministry of Education, Liaoning Technical University, Huludao, 125105, Liaoning, ChinaIn order to study the adsorption characteristics of gas and oxygen in coal seams containing ferrous disulfide, the molecular structure model of anthracite and the structural model of ferrous disulfide were constructed respectively, and the adsorption isotherms of ferrous disulfide crystal and anthracite for single component O2 and CH4 were calculated. Based on the experimental data of inorganic sulfur content in coal, the structural models of ferrous disulfide and anthracite were mixed in different proportions, and the structural models of anthracite with inorganic sulfur content of 1.17 %, 2.61 %, 0.75 % and 3.78 % were established, and the adsorption characteristics of O2 and CH4 were calculated and analyzed. The results show that the adsorption rate of single component O2 in FeS2 is higher than that of CH4, which is greatly influenced by pressure and temperature. The binding capacity of O2 with S is stronger than that with Fe, and CH4 is diagonally adsorbed in ferrous disulfide crystal. At 0 ∼ 1 MPa, the adsorption capacity of anthracite for CH4 is greater than that of O2; After 1 MPa, the adsorption rate and capacity of O2 were higher than that of CH4. With the increase of FeS2 content doped with anthracite, the adsorption capacity of CH4 and O2 decreased. When binary components O2 and CH4 are adsorbed on FeS2-doped anthracite, the larger the proportion of O2, the closer the sum of adsorption capacity of mixed gas is to that of single component gas.http://www.sciencedirect.com/science/article/pii/S1319610324000188AnthraciteFeS2O2CH4Adsorption |
| spellingShingle | Dameng Gao Xinyue Xu Molecular simulation on the influence of FeS2 on anthracite adsorption of CH4 and O2 Journal of Saudi Chemical Society Anthracite FeS2 O2 CH4 Adsorption |
| title | Molecular simulation on the influence of FeS2 on anthracite adsorption of CH4 and O2 |
| title_full | Molecular simulation on the influence of FeS2 on anthracite adsorption of CH4 and O2 |
| title_fullStr | Molecular simulation on the influence of FeS2 on anthracite adsorption of CH4 and O2 |
| title_full_unstemmed | Molecular simulation on the influence of FeS2 on anthracite adsorption of CH4 and O2 |
| title_short | Molecular simulation on the influence of FeS2 on anthracite adsorption of CH4 and O2 |
| title_sort | molecular simulation on the influence of fes2 on anthracite adsorption of ch4 and o2 |
| topic | Anthracite FeS2 O2 CH4 Adsorption |
| url | http://www.sciencedirect.com/science/article/pii/S1319610324000188 |
| work_keys_str_mv | AT damenggao molecularsimulationontheinfluenceoffes2onanthraciteadsorptionofch4ando2 AT xinyuexu molecularsimulationontheinfluenceoffes2onanthraciteadsorptionofch4ando2 |