Article(id=1321893295127638443, tenantId=1146029695717560320, journalId=1225396423026438145, issueId=1321893272490987695, articleNumber=null, orderNo=null, doi=null, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1750608000000, receivedDateStr=2025-06-23, revisedDate=null, revisedDateStr=null, acceptedDate=null, acceptedDateStr=null, onlineDate=1793093521148, onlineDateStr=2026-10-27, pubDate=1781712000000, pubDateStr=2026-06-18, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1793093521148, onlineIssueDateStr=2026-10-27, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1793093521148, creator=13701087609, updateTime=1793093521148, updator=13701087609, issue=Issue{id=1321893272490987695, tenantId=1146029695717560320, journalId=1225396423026438145, year='2026', volume='46', issue='6', pageStart='1', pageEnd='312', issueExtLink='null', onlineDate='null', pubDate='1781712000000', pubDateStr='2026-06-18', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1793093515751, creator='13701087609', updateTime=1793094575775, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1321897718625194101, tenantId=1146029695717560320, journalId=1225396423026438145, issueId=1321893272490987695, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1321897718625194102, tenantId=1146029695717560320, journalId=1225396423026438145, issueId=1321893272490987695, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=140, endPage=151, ext={EN=ArticleExt(id=1321893295295410604, articleId=1321893295127638443, tenantId=1146029695717560320, journalId=1225396423026438145, language=EN, title=Simulation Study on Adsorption and Diffusion of CH₄ and CO₂ in Coal Molecular Structure Under Different Temperatures and Moisture Contents, columnId=null, journalTitle=Mining Research and Development, columnName=null, runingTitle=null, highlight=null, articleAbstract=

To study the adsorption and diffusion laws of CH₄ and CO₂ in the coal molecular structure model, the adsorption and diffusion processes of CH₄ and CO₂ in the coal molecular structure model under different temperatures, pressures and moisture contents were analyzed using the grand canonical ensemble Monte Carlo method and molecular dynamics simulation method. The results show that with increasing temperature or moisture content, the adsorption capacity of CH₄ and CO₂ decreases to a certain extent, while the adsorption and diffusion capacity of CO₂ is better than that of CH₄. With increasing pressure, the adsorption capacity of the two gases increases, but it tends to saturate, exhibiting typical saturated adsorption characteristics. The Langmuir fitting results show that the increase of temperature or moisture content leads to the decrease of adsorption parameters a and b, and the parameter value of CO₂ is always higher than that of CH₄, indicating that CO₂ and coal show higher adsorption affinity. The increase of temperature can significantly enhance the kinetic energy of the two gas molecules and reduce their local enrichment in the coal molecular structure model, thus improving the diffusion performance. The mean square displacement of CO₂ at each temperature is greater than that of CH₄, indicating that the diffusion ability of CO₂ is stronger and the spatial distribution is more uniform. With increasing moisture content, the average mass density of the two gases in the coal molecular structure model decreases. Although the presence of water molecules does not change the overall trend of the gas adsorption curve, the adsorption saturation point of the gas is significantly reduced. The high moisture content condition (6.55%) will significantly inhibit the gas diffusion behavior. Water molecules fill the pores and interact with coal molecules, resulting in restricted gas diffusion paths, weakening the degree of gas migration, and limiting the gas diffusion rate. The diffusion coefficients of CH₄ and CO₂ decrease to 0.063×10^-8 m²/s and 1.33×10^-8 m²/s, respectively. The research results provide a theoretical basis for improving coalbed methane recovery rate and optimizing CO₂ sequestration strategy.

, authors=Chao Zhang¹, Xingyu Wu², Yanmin Wu¹, Jiayi Zong³, Wenlong Lu¹, Tinggui Jia², Shuai Guo², Jing Zhang², authorsList=Chao Zhang, Xingyu Wu, Yanmin Wu, Jiayi Zong, Wenlong Lu, Tinggui Jia, Shuai Guo, Jing Zhang, authorCompany=null, correspAuthors=null, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1321893295572234669, articleId=1321893295127638443, tenantId=1146029695717560320, journalId=1225396423026438145, language=CN, title=不同温度和含水率下CH₄和CO₂在煤分子结构中吸附与扩散的模拟研究, columnId=1226462295417598973, journalTitle=矿业研究与开发, columnName=矿山安全与环保, runingTitle=null, highlight=null, articleAbstract=

为研究煤分子结构模型中CH₄与CO₂吸附与扩散规律，采用巨正则系综蒙特卡洛和分子动力学模拟方法，分析不同温度、压力与含水率条件下煤分子结构模型中CH₄、CO₂的吸附与扩散过程。结果表明：随着温度或含水率的升高，CH₄与CO₂的吸附量均呈现一定幅度的下降，而CO₂的吸附与扩散能力均优于CH₄；随着压力增大，两种气体的吸附量均增加，但易趋于饱和，表现出典型的饱和吸附特征；Langmuir拟合结果显示，温度或含水率升高均会导致吸附参数a、b值下降，且CO₂的参数值始终高于CH₄，表明CO₂与煤体之间展现出更高的吸附亲和性；温度升高可显著增强两种气体分子的动能，降低其在煤分子结构模型中的局部富集程度，从而提高扩散性能。CO₂在各温度下的均方位移均大于CH₄，表明其扩散能力更强，空间分布更均匀；随着含水率的提高，两种气体在煤分子结构模型中的平均质量密度均降低，水分子存在虽不会改变气体吸附曲线整体变化，但使气体的吸附饱和点显著降低；高含水率条件（6.55%）会显著抑制气体扩散行为，水分子填充孔隙并与煤分子作用，导致气体扩散路径受限，削弱了气体迁移程度，限制了气体扩散速率，CH₄和CO₂的扩散系数分别下降至0.063×10^-8 m²/s和1.33×10^-8 m²/s。研究结果为提升煤层气采收率及优化CO₂封存策略提供了理论依据。

, authors=张超¹, 吴兴玉², 吴彦敏¹, 宗家伊³, 陆文龙¹, 贾廷贵², 郭帅², 张靖², authorsList=张超, 吴兴玉, 吴彦敏, 宗家伊, 陆文龙, 贾廷贵, 郭帅, 张靖, authorCompany=null, correspAuthors=null, authorNote=, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=ObnTEgJF9fhdohzZaX8zNg==, magXml=pCHni5tUisXZo/E5hwg8mQ==, pdfUrl=null, pdf=2cj3zBv55jhGjcjpyyazbQ==, pdfFileSize=3019459, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=F3l35lssz8/MB4kW4rM9uA==, mapNumber=null, fund=null)}, authors=[Author(id=1321893296130077112, tenantId=1146029695717560320, journalId=1225396423026438145, articleId=1321893295127638443, orderNo=0, firstName=null, middleName=null, lastName=null, nameCn=null, orcid=null, stid=null, country=null, authorPic=null, dead=0, email=1577916749@qq.com, emailSecond=null, emailThird=null, correspondingAuthor=0, authorType=1, ext={EN=AuthorExt(id=1321893296222351802, tenantId=1146029695717560320, journalId=1225396423026438145, articleId=1321893295127638443, authorId=1321893296130077112, language=EN, stringName=Chao Zhang, firstName=Chao, middleName=null, lastName=Zhang, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=¹, address=^1.Inner Mongolia Mengtai Buliangou Coal Industry Co., Ltd., Erdos, Inner Mongolia 017100, China, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null), CN=AuthorExt(id=1321893296356569531, tenantId=1146029695717560320, journalId=1225396423026438145, articleId=1321893295127638443, authorId=1321893296130077112, language=CN, stringName=张超, firstName=null, middleName=null, lastName=null, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=¹, address=^1．内蒙古蒙泰不连沟煤业有限责任公司，内蒙古 鄂尔多斯市　017100, bio={"content":"

张超（1992—），男，内蒙古鄂尔多斯人，工程师，主要从事矿井一通三防相关理论及技术研究工作。E-mail:1577916749@qq.com

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张超（1992—），男，内蒙古鄂尔多斯人，工程师，主要从事矿井一通三防相关理论及技术研究工作。E-mail:1577916749@qq.com

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