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Adsorption and diffusion characteristics of CH4, CO2, and N2 in micropores and mesopores of bituminous coal: Molecular dynamics
[Display omitted] •The micropore and mesopore models of bituminous coal were established.•Simulation of unary CH4, CO2 and N2 adsorbed into micro- and meso-pores of coal by Monte Carlo simulation.•Pore size had a great influence on gas adsorption and diffusion.•In micro- and meso-pores, the effectiv...
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| Published in: | Fuel (Guildford) 2021-05, Vol.292, p.120268, Article 120268 |
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| creator | Long, Hang Lin, Hai-fei Yan, Min Bai, Yang Tong, Xiao Kong, Xiang-guo Li, Shu-gang |
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•The micropore and mesopore models of bituminous coal were established.•Simulation of unary CH4, CO2 and N2 adsorbed into micro- and meso-pores of coal by Monte Carlo simulation.•Pore size had a great influence on gas adsorption and diffusion.•In micro- and meso-pores, the effective distance and radius of action between coal molecules and gas molecules were different.
The characteristics of gas loading, diffusion and adsorption in pore models of coal molecules within variety pore sizes were different. The Grand canonical Monte Carlo and Molecular Dynamic were conducted in this paper to investigate the loading, adsorption and diffusion characteristics of CH4, CO2, and N2 in micropores and mesopores. Three micropore models (0.5, 1 and 2 nm) and two mesopore models (5 and 8 nm) were established to study the microscopic mechanism of three gases loading, adsorption and diffusion. The results shown that the loading amounts in pore models increased with increasing pore size. However, the tight adsorption amounts and adsorption heats decreased with increasing pore size. The tight adsorption amounts, loading amounts and adsorption heats all followed CO2 > CH4 > N2. There were exponential changes between isometric heats and loading amounts. The diffusion characteristic of three gases in the pores was CH4 > N2 > CO2, and the larger pores were more conducive to gas diffusion. Radial Distribution Function was implemented to study the action radius between gases and C atoms of coal molecules. There was the smallest effective distance and the largest effective radius between CO2 and C atoms. The action distance between N2 and C atoms was the largest, and the action scope between them was the smallest. |
| doi_str_mv | 10.1016/j.fuel.2021.120268 |
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| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2518421029</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0016236121001447</els_id><sourcerecordid>2518421029</sourcerecordid><originalsourceid>FETCH-LOGICAL-c394t-48afc5534e96dc51cf99c9078c32c15db922516f64f2ae1de5a1a765a2e6b52c3</originalsourceid><addsrcrecordid>eNp9kE1PAyEQhonRxFr9A55IvHYrsMt213hpGrUm1V70TOgwRJrtUmHXpCf_uvTj7IXJTJ4HmJeQW87GnPHyfj22PTZjwQQf83SW1RkZ8GqSZxMu83MyYInKRF7yS3IV45oxNqlkMSC_UxN92HbOt1S3hhpnbR_3HXzpoKHD4GLnIFJv6WxejOhsKUYH9F1Q19KNg-C3PmA8DDcYT13iV67rN671faTgdfNA33yD0Dc6ULNrdVLjNbmwuol4c6pD8vn89DGbZ4vly-tsusggr4suKyptQcq8wLo0IDnYuoY67QC5AC7NqhZC8tKWhRUauUGpuZ6UUgssV1JAPiR3x3u3wX_3GDu19n1o05MqiVUhOBN1osSRSjvFGNCqbXAbHXaKM7UPWq3VPmi1D1odg07S41HC9P8fh0FFcNgCGhcQOmW8-0__A2YDhzY</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2518421029</pqid></control><display><type>article</type><title>Adsorption and diffusion characteristics of CH4, CO2, and N2 in micropores and mesopores of bituminous coal: Molecular dynamics</title><source>Elsevier:Jisc Collections:Elsevier Read and Publish Agreement 2022-2024:Freedom Collection (Reading list)</source><creator>Long, Hang ; Lin, Hai-fei ; Yan, Min ; Bai, Yang ; Tong, Xiao ; Kong, Xiang-guo ; Li, Shu-gang</creator><creatorcontrib>Long, Hang ; Lin, Hai-fei ; Yan, Min ; Bai, Yang ; Tong, Xiao ; Kong, Xiang-guo ; Li, Shu-gang</creatorcontrib><description>[Display omitted]
•The micropore and mesopore models of bituminous coal were established.•Simulation of unary CH4, CO2 and N2 adsorbed into micro- and meso-pores of coal by Monte Carlo simulation.•Pore size had a great influence on gas adsorption and diffusion.•In micro- and meso-pores, the effective distance and radius of action between coal molecules and gas molecules were different.
The characteristics of gas loading, diffusion and adsorption in pore models of coal molecules within variety pore sizes were different. The Grand canonical Monte Carlo and Molecular Dynamic were conducted in this paper to investigate the loading, adsorption and diffusion characteristics of CH4, CO2, and N2 in micropores and mesopores. Three micropore models (0.5, 1 and 2 nm) and two mesopore models (5 and 8 nm) were established to study the microscopic mechanism of three gases loading, adsorption and diffusion. The results shown that the loading amounts in pore models increased with increasing pore size. However, the tight adsorption amounts and adsorption heats decreased with increasing pore size. The tight adsorption amounts, loading amounts and adsorption heats all followed CO2 > CH4 > N2. There were exponential changes between isometric heats and loading amounts. The diffusion characteristic of three gases in the pores was CH4 > N2 > CO2, and the larger pores were more conducive to gas diffusion. Radial Distribution Function was implemented to study the action radius between gases and C atoms of coal molecules. There was the smallest effective distance and the largest effective radius between CO2 and C atoms. The action distance between N2 and C atoms was the largest, and the action scope between them was the smallest.</description><identifier>ISSN: 0016-2361</identifier><identifier>EISSN: 1873-7153</identifier><identifier>DOI: 10.1016/j.fuel.2021.120268</identifier><language>eng</language><publisher>Kidlington: Elsevier Ltd</publisher><subject>Adsorption ; Atomic radius ; Bituminous coal ; Carbon dioxide ; Coal ; Diffusion ; Distribution functions ; Gaseous diffusion ; Gases ; Isometric ; Isosteric heat of loading ; Methane ; Micropores and mesopores of bituminous coal ; Molecular dynamics ; Molecular modelling ; Pore size ; Pores ; Radial distribution ; Radial distribution function ; Self-diffusion coefficient ; Tight adsorption amount</subject><ispartof>Fuel (Guildford), 2021-05, Vol.292, p.120268, Article 120268</ispartof><rights>2021 Elsevier Ltd</rights><rights>Copyright Elsevier BV May 15, 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c394t-48afc5534e96dc51cf99c9078c32c15db922516f64f2ae1de5a1a765a2e6b52c3</citedby><cites>FETCH-LOGICAL-c394t-48afc5534e96dc51cf99c9078c32c15db922516f64f2ae1de5a1a765a2e6b52c3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,786,790,27957,27958</link.rule.ids></links><search><creatorcontrib>Long, Hang</creatorcontrib><creatorcontrib>Lin, Hai-fei</creatorcontrib><creatorcontrib>Yan, Min</creatorcontrib><creatorcontrib>Bai, Yang</creatorcontrib><creatorcontrib>Tong, Xiao</creatorcontrib><creatorcontrib>Kong, Xiang-guo</creatorcontrib><creatorcontrib>Li, Shu-gang</creatorcontrib><title>Adsorption and diffusion characteristics of CH4, CO2, and N2 in micropores and mesopores of bituminous coal: Molecular dynamics</title><title>Fuel (Guildford)</title><description>[Display omitted]
•The micropore and mesopore models of bituminous coal were established.•Simulation of unary CH4, CO2 and N2 adsorbed into micro- and meso-pores of coal by Monte Carlo simulation.•Pore size had a great influence on gas adsorption and diffusion.•In micro- and meso-pores, the effective distance and radius of action between coal molecules and gas molecules were different.
The characteristics of gas loading, diffusion and adsorption in pore models of coal molecules within variety pore sizes were different. The Grand canonical Monte Carlo and Molecular Dynamic were conducted in this paper to investigate the loading, adsorption and diffusion characteristics of CH4, CO2, and N2 in micropores and mesopores. Three micropore models (0.5, 1 and 2 nm) and two mesopore models (5 and 8 nm) were established to study the microscopic mechanism of three gases loading, adsorption and diffusion. The results shown that the loading amounts in pore models increased with increasing pore size. However, the tight adsorption amounts and adsorption heats decreased with increasing pore size. The tight adsorption amounts, loading amounts and adsorption heats all followed CO2 > CH4 > N2. There were exponential changes between isometric heats and loading amounts. The diffusion characteristic of three gases in the pores was CH4 > N2 > CO2, and the larger pores were more conducive to gas diffusion. Radial Distribution Function was implemented to study the action radius between gases and C atoms of coal molecules. There was the smallest effective distance and the largest effective radius between CO2 and C atoms. The action distance between N2 and C atoms was the largest, and the action scope between them was the smallest.</description><subject>Adsorption</subject><subject>Atomic radius</subject><subject>Bituminous coal</subject><subject>Carbon dioxide</subject><subject>Coal</subject><subject>Diffusion</subject><subject>Distribution functions</subject><subject>Gaseous diffusion</subject><subject>Gases</subject><subject>Isometric</subject><subject>Isosteric heat of loading</subject><subject>Methane</subject><subject>Micropores and mesopores of bituminous coal</subject><subject>Molecular dynamics</subject><subject>Molecular modelling</subject><subject>Pore size</subject><subject>Pores</subject><subject>Radial distribution</subject><subject>Radial distribution function</subject><subject>Self-diffusion coefficient</subject><subject>Tight adsorption amount</subject><issn>0016-2361</issn><issn>1873-7153</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp9kE1PAyEQhonRxFr9A55IvHYrsMt213hpGrUm1V70TOgwRJrtUmHXpCf_uvTj7IXJTJ4HmJeQW87GnPHyfj22PTZjwQQf83SW1RkZ8GqSZxMu83MyYInKRF7yS3IV45oxNqlkMSC_UxN92HbOt1S3hhpnbR_3HXzpoKHD4GLnIFJv6WxejOhsKUYH9F1Q19KNg-C3PmA8DDcYT13iV67rN671faTgdfNA33yD0Dc6ULNrdVLjNbmwuol4c6pD8vn89DGbZ4vly-tsusggr4suKyptQcq8wLo0IDnYuoY67QC5AC7NqhZC8tKWhRUauUGpuZ6UUgssV1JAPiR3x3u3wX_3GDu19n1o05MqiVUhOBN1osSRSjvFGNCqbXAbHXaKM7UPWq3VPmi1D1odg07S41HC9P8fh0FFcNgCGhcQOmW8-0__A2YDhzY</recordid><startdate>20210515</startdate><enddate>20210515</enddate><creator>Long, Hang</creator><creator>Lin, Hai-fei</creator><creator>Yan, Min</creator><creator>Bai, Yang</creator><creator>Tong, Xiao</creator><creator>Kong, Xiang-guo</creator><creator>Li, Shu-gang</creator><general>Elsevier Ltd</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7QF</scope><scope>7QO</scope><scope>7QQ</scope><scope>7SC</scope><scope>7SE</scope><scope>7SP</scope><scope>7SR</scope><scope>7T7</scope><scope>7TA</scope><scope>7TB</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>C1K</scope><scope>F28</scope><scope>FR3</scope><scope>H8D</scope><scope>H8G</scope><scope>JG9</scope><scope>JQ2</scope><scope>KR7</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>P64</scope></search><sort><creationdate>20210515</creationdate><title>Adsorption and diffusion characteristics of CH4, CO2, and N2 in micropores and mesopores of bituminous coal: Molecular dynamics</title><author>Long, Hang ; Lin, Hai-fei ; Yan, Min ; Bai, Yang ; Tong, Xiao ; Kong, Xiang-guo ; Li, Shu-gang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c394t-48afc5534e96dc51cf99c9078c32c15db922516f64f2ae1de5a1a765a2e6b52c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Adsorption</topic><topic>Atomic radius</topic><topic>Bituminous coal</topic><topic>Carbon dioxide</topic><topic>Coal</topic><topic>Diffusion</topic><topic>Distribution functions</topic><topic>Gaseous diffusion</topic><topic>Gases</topic><topic>Isometric</topic><topic>Isosteric heat of loading</topic><topic>Methane</topic><topic>Micropores and mesopores of bituminous coal</topic><topic>Molecular dynamics</topic><topic>Molecular modelling</topic><topic>Pore size</topic><topic>Pores</topic><topic>Radial distribution</topic><topic>Radial distribution function</topic><topic>Self-diffusion coefficient</topic><topic>Tight adsorption amount</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Long, Hang</creatorcontrib><creatorcontrib>Lin, Hai-fei</creatorcontrib><creatorcontrib>Yan, Min</creatorcontrib><creatorcontrib>Bai, Yang</creatorcontrib><creatorcontrib>Tong, Xiao</creatorcontrib><creatorcontrib>Kong, Xiang-guo</creatorcontrib><creatorcontrib>Li, Shu-gang</creatorcontrib><collection>CrossRef</collection><collection>Aluminium Industry Abstracts</collection><collection>Biotechnology Research Abstracts</collection><collection>Ceramic Abstracts</collection><collection>Computer and Information Systems Abstracts</collection><collection>Corrosion Abstracts</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Industrial and Applied Microbiology Abstracts (Microbiology A)</collection><collection>Materials Business File</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>Aerospace Database</collection><collection>Copper Technical Reference Library</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Civil Engineering Abstracts</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><collection>Biotechnology and BioEngineering Abstracts</collection><jtitle>Fuel (Guildford)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Long, Hang</au><au>Lin, Hai-fei</au><au>Yan, Min</au><au>Bai, Yang</au><au>Tong, Xiao</au><au>Kong, Xiang-guo</au><au>Li, Shu-gang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Adsorption and diffusion characteristics of CH4, CO2, and N2 in micropores and mesopores of bituminous coal: Molecular dynamics</atitle><jtitle>Fuel (Guildford)</jtitle><date>2021-05-15</date><risdate>2021</risdate><volume>292</volume><spage>120268</spage><pages>120268-</pages><artnum>120268</artnum><issn>0016-2361</issn><eissn>1873-7153</eissn><abstract>[Display omitted]
•The micropore and mesopore models of bituminous coal were established.•Simulation of unary CH4, CO2 and N2 adsorbed into micro- and meso-pores of coal by Monte Carlo simulation.•Pore size had a great influence on gas adsorption and diffusion.•In micro- and meso-pores, the effective distance and radius of action between coal molecules and gas molecules were different.
The characteristics of gas loading, diffusion and adsorption in pore models of coal molecules within variety pore sizes were different. The Grand canonical Monte Carlo and Molecular Dynamic were conducted in this paper to investigate the loading, adsorption and diffusion characteristics of CH4, CO2, and N2 in micropores and mesopores. Three micropore models (0.5, 1 and 2 nm) and two mesopore models (5 and 8 nm) were established to study the microscopic mechanism of three gases loading, adsorption and diffusion. The results shown that the loading amounts in pore models increased with increasing pore size. However, the tight adsorption amounts and adsorption heats decreased with increasing pore size. The tight adsorption amounts, loading amounts and adsorption heats all followed CO2 > CH4 > N2. There were exponential changes between isometric heats and loading amounts. The diffusion characteristic of three gases in the pores was CH4 > N2 > CO2, and the larger pores were more conducive to gas diffusion. Radial Distribution Function was implemented to study the action radius between gases and C atoms of coal molecules. There was the smallest effective distance and the largest effective radius between CO2 and C atoms. The action distance between N2 and C atoms was the largest, and the action scope between them was the smallest.</abstract><cop>Kidlington</cop><pub>Elsevier Ltd</pub><doi>10.1016/j.fuel.2021.120268</doi></addata></record> |
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| ispartof | Fuel (Guildford), 2021-05, Vol.292, p.120268, Article 120268 |
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| subjects | Adsorption Atomic radius Bituminous coal Carbon dioxide Coal Diffusion Distribution functions Gaseous diffusion Gases Isometric Isosteric heat of loading Methane Micropores and mesopores of bituminous coal Molecular dynamics Molecular modelling Pore size Pores Radial distribution Radial distribution function Self-diffusion coefficient Tight adsorption amount |
| title | Adsorption and diffusion characteristics of CH4, CO2, and N2 in micropores and mesopores of bituminous coal: Molecular dynamics |
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