西安石油大学学报（自然科学版）2026，Vol.41Issue(2)：50-56,65,8.DOI:10.3969/j.issn.1673-064X.2026.02.006
孔隙形状对煤中CO2和CH4吸附与扩散影响的分子模拟
Molecular Simulation of Effect of Pore Shape on Adsorption/Diffusion of CO2/CH4 in Coal
摘要
Abstract
To clarify the micro dynamic mechanism of competitive adsorption and diffusion of CH4 and CO2 in long-flame coal,the long-flame coal models with different shapes of nano pores were established based on solid-state nuclear magnetic resonance experiments.The influences of pore shape and CH4-to-CO2molar ratio on the competitive adsorption and diffusion characteristics of CH4 and CO2 in long-flame coal were discussed using molecular simulation method.The research results indicate that under the same conditions,the adsorp-tion capacity of CH4 and CO2 in pores of different shapes,from strong to weak,is as follows:narrow slit pores,square pores,and circular pores.The maximum adsorption capacity of narrow slit pores for CH4 and CO2 is about three times that of circular pores.Both high con-centration CO2 and high adsorption pressure have adverse effects on the competitive adsorption.In long-flame coal,the diffusion ability of CH4 is much stronger than that of CO2,and the diffusion ability in different shaped pores,from strong to weak,is as follows:narrow slit pores,circular pores,and square pores.The research results provide a theoretical basis for the enhanced extraction of coalbed meth-ane and geological storage of carbon dioxide.关键词
竞争吸附/扩散/分子模拟/孔隙形状/煤层气Key words
competitive adsorption/diffusion/molecular simulation/pore shape/coalbed methane分类
天文与地球科学引用本文复制引用
李军,王刚,宁正福,黄启铭..孔隙形状对煤中CO2和CH4吸附与扩散影响的分子模拟[J].西安石油大学学报（自然科学版）,2026,41(2):50-56,65,8.基金项目
国家自然科学基金"煤中水基纳米改性流体输运规律及固液耦合增渗机理研究"(52174194) （52174194）
