{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T16:11:04Z","timestamp":1790093464172,"version":"4.0.1"},"reference-count":44,"publisher":"American Chemical Society (ACS)","issue":"37","license":[{"start":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T00:00:00Z","timestamp":1788393600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["51874165"],"award-info":[{"award-number":["51874165"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["52374122"],"award-info":[{"award-number":["52374122"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>To enhance the extraction efficiency of deep, low-permeability coalbed methane, gas-injection techniques have attracted attention for their combined effects of permeability enhancement and production stimulation. Previous studies, however, lack systematic comparisons among different injected gases (N2, CO2, H2O) and often neglect trace O2 in coal, leading to discrepancies with actual reservoir conditions, while thermal coupling effects of superheated gas injection are rarely considered. In this work, Xiaolongtan lignite from Yunnan containing trace O2 was investigated via molecular dynamics simulations across a temperature range from 373.15 to 773.15 K (100\u2013500 \u00b0C) to examine CH4 desorption behavior. For the first time, the Grand Canonical Monte Carlo method was employed to determine the lowest-energy adsorption configurations of CH4 and O2. Results show that the enhancement of CH4 desorption follows the order H2O &amp;gt; CO2 &amp;gt; N2. The results revealed that within the vacuum region, H2O injection produced the maximum CH4 average relative concentration, the largest diffusion coefficient of 3.454 \u00d7 10\u201320 m2\u00b7ps\u20131, and exhibited a diffusion activation energy of 0.101 kcal\/mol, the lowest, indicating a reduction in the diffusion barrier for CH4. This study provides important parameters and a theoretical basis for the thermal-injection-enhanced CBM recovery.<\/jats:p>","DOI":"10.1021\/acsomega.6c05149","type":"journal-article","created":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T21:25:16Z","timestamp":1788470716000},"page":"55748-55758","source":"Crossref","is-referenced-by-count":0,"title":["Comparative Study of Enhanced CH4 Desorption\nin Real-Reservoir Coal Containing Trace O2 under Injection\nof Different Superheated Gases"],"prefix":"10.1021","volume":"11","author":[{"given":"Xiao","family":"Zhang","sequence":"first","affiliation":[{"name":"Liaoning Technical University , , , ,","place":["Fuxin, Liaoning, China, 123000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3800-714X","authenticated-orcid":true,"given":"Jupeng","family":"Tang","sequence":"additional","affiliation":[{"name":"Liaoning Technical University , , , ,","place":["Fuxin, Liaoning, China, 123000"]},{"name":"Shenyang University , , , ,","place":["Shenyang, Liaoning, China, 110044"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aiwen","family":"Wang","sequence":"additional","affiliation":[{"name":"Liaoning University , , , ,","place":["Shenyang, Liaoning, China, 110036"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lianpeng","family":"Dai","sequence":"additional","affiliation":[{"name":"Liaoning University , , , ,","place":["Shenyang, Liaoning, China, 110036"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Changbao","family":"Jiang","sequence":"additional","affiliation":[{"name":"Chongqing University , , ,","place":["Chongqing, China, 400044"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fei","family":"Wang","sequence":"additional","affiliation":[{"name":"Clausthal University of Technology , , , ,","place":["Clausthal-Zellerfeld, Lower Saxony, Germany, 38678"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiao","family":"Zhang","sequence":"additional","affiliation":[{"name":"Liaoning Technical University , , , ,","place":["Fuxin, Liaoning, China, 123000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-3341-3437","authenticated-orcid":true,"given":"Honghao","family":"Yu","sequence":"additional","affiliation":[{"name":"Liaoning Technical University , , , ,","place":["Fuxin, Liaoning, China, 123000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tianhong","family":"Chang","sequence":"additional","affiliation":[{"name":"Liaoning Technical University , , , ,","place":["Fuxin, Liaoning, China, 123000"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,3]]},"reference":[{"key":"2026092210571282400_cit1","doi-asserted-by":"publisher","first-page":"72","DOI":"10.1007\/s40789-024-00722-9","article-title":"Image-based quantitative probing\nof 3D heterogeneous pore structure in CBM reservoir and permeability\nestimation with pore network modeling","volume":"11","author":"Liu","year":"2024","journal-title":"Int.\nJ. 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Technol."},{"key":"2026092210571282400_cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.energy.2023.130010","article-title":"N2 injection to enhance gas drainage in\nlow-permeability coal seam: A field test and the application of deep\nlearning algorithms","volume":"290","author":"Wang","year":"2024","journal-title":"Energy"},{"key":"2026092210571282400_cit16","doi-asserted-by":"publisher","first-page":"581","DOI":"10.1016\/j.fuel.2013.07.014","article-title":"Molecular\nconcept and experimental\nevidence of competitive adsorption of H2O, CO2 and CH4 on organic material","volume":"115","author":"Gensterblum","year":"2014","journal-title":"Fuel"},{"key":"2026092210571282400_cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2023.130065","article-title":"Influence\nof competitive adsorption,\ndiffusion, and dispersion of CH4 and CO2 gases\nduring the CO2-ECBM process","volume":"358","author":"Asif","year":"2024","journal-title":"Fuel"},{"key":"2026092210571282400_cit18","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-024-71382-7","article-title":"Molecular\nsimulation of CO2\/N2 injection on CH4 adsorption and diffusion","volume":"14","author":"Li","year":"2024","journal-title":"Sci. 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Min. Eng."},{"key":"2026092210571282400_cit28","doi-asserted-by":"publisher","first-page":"509","DOI":"10.1016\/j.fuel.2014.07.002","article-title":"Effect of\nCO2 injection on heterogeneously permeable coalbed reservoirs","volume":"135","author":"Kumar","year":"2014","journal-title":"Fuel"},{"key":"2026092210571282400_cit29","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2024.149207","article-title":"Effects\nof CO2 injection pressure and confining pressure on CO2-enhanced coalbed methane recovery: Experimental observations\nat various simulated geological conditions","volume":"483","author":"Gao","year":"2024","journal-title":"Chem. Eng. 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Min. Saf. Eng."},{"key":"2026092210571282400_cit34","first-page":"1","article-title":"Research on coalbed\nmethane extraction technology based on in-situ microwave heating","volume":"1","author":"Wang","year":"2025","journal-title":"Coal Sci. 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D.\n          \n          Lignite Deformation\nCharacteristics and Its Meso-Structure Evolution under High Temperature\nSteam with Different Pressures, Thesis; Taiyuan University of Technology: Taiyuan, 2017."},{"key":"2026092210571282400_cit39","doi-asserted-by":"publisher","first-page":"141","DOI":"10.1007\/s11242-007-9165-9","article-title":"Laboratory and simulation investigation\nof enhanced coalbed methane recovery by gas injection","volume":"73","author":"Jessen","year":"2008","journal-title":"Transp. 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Sci."},{"issue":"19","key":"2026092210571282400_cit42","doi-asserted-by":"publisher","first-page":"3744","DOI":"10.3390\/en12193744","article-title":"Molecular\ndynamics simulation of\ndiffusion behavior of CH4, CO2, and N2 in mid-rank coal vitrinite","volume":"12","author":"Liu","year":"2019","journal-title":"Energies"},{"key":"2026092210571282400_cit43","doi-asserted-by":"publisher","first-page":"81","DOI":"10.1016\/j.cherd.2019.05.048","article-title":"Molecular dynamic simulations to\nevaluate dissociation of hydrate structure II in the presence of inhibitors:\nA mechanistic study","volume":"149","author":"Kondori","year":"2019","journal-title":"Chem. Eng. Res. Des."},{"issue":"1\u20132","key":"2026092210571282400_cit44","doi-asserted-by":"publisher","first-page":"2","DOI":"10.1016\/j.coal.2008.05.020","article-title":"Physical properties\nof selected block Argonne Premium\nbituminous coal related to CO2, CH4, and N2 adsorption","volume":"77","author":"Kelemen","year":"2009","journal-title":"Int. J. Coal Geol."}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.6c05149","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/37\/55748\/68297541\/acsomega.6c05149.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/37\/55748\/68297541\/acsomega.6c05149.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T15:43:56Z","timestamp":1790091836000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/11\/37\/55748\/5414429\/Comparative-Study-of-Enhanced-CH4-Desorption-in"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,3]]},"references-count":44,"journal-issue":{"issue":"37","published-online":{"date-parts":[[2026,9,3]]},"published-print":{"date-parts":[[2026,9,22]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.6c05149","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,3]]}}}