矿业科学学报2025，Vol.10Issue(5)：808-820,13.DOI:10.19606/j.cnki.jmst.2025106
小分子有机物对CH4和CO2吸附动力学行为的影响研究
Study on the ramifications of small molecule organic matter within the kinetic behavior of CH4 and CO2 adsorption
摘要
Abstract
The complex pore structure and organic matter composition of coal significantly affect the storage and transportation characteristics of gas,and the role of soluble organic matter is still lacking in in-depth research.This study,represented by tetrahydrofuran-2-ol(C4H8O2),explores the effect of small molecule organic compounds on coal adsorption of CH4 and CO2 through quantum chemical simu-lations.The static potential of a single molecule was determined through quantum chemistry calcula-tions.Detailed analysis was conducted on the adsorption heat,mean square displacement,radial distri-bution function,and adsorption energy distribution during the adsorption process.The results indicate that the excessive adsorption capacity of coal for CO2 is always higher than that for CH4.Organic small molecules significantly reduce the gas adsorption capacity and adsorption heat of coal,weaken the inter-action between heteroatoms and adsorbate molecules,and have a significant impact on CO2 adsorption,thereby significantly reducing the interaction between CO2 and coal molecules and weakening the dis-placement effect of CO2 on methane.At 6 MPa,its impact on CO2 adsorption is minimal.The results of this study contribute to a better understanding of the occurrence mechanism of coalbed methane,provi-ding theoretical support for optimizing pre extraction gas technology and assisting in coal mine safety and efficient production.关键词
小分子有机物/煤/甲烷吸附/二氧化碳吸附/分子模拟Key words
small molecule organic compounds/coal/methane adsorption/CO2 adsorption/molecular simulation分类
矿山工程引用本文复制引用
王凯,林双双,赵伟..小分子有机物对CH4和CO2吸附动力学行为的影响研究[J].矿业科学学报,2025,10(5):808-820,13.基金项目
国家自然科学基金(52130409,52374250) （52130409,52374250）
国家重点研发计划(2023YFC3009000) （2023YFC3009000）
中央高校基本科研业务费专项资金(2023ZKPYAQ01) （2023ZKPYAQ01）
