煤矿安全2024，Vol.55Issue(3)：18-24,7.DOI:10.13347/j.cnki.mkaq.20230796
东曲矿8号煤CO2和CH4竞争吸附特性分子模拟研究
Molecular simulation study on competitive adsorption characteristics of CO2 and CH4 for 8#coal in Dongqu Mine
摘要
Abstract
A deep understanding of the micro mechanism of competitive adsorption of CO2 and CH4 in coal seams is crucial for achieving CO2 displacing methane extraction(CO2-ECBM).Based on the macromolecular structure model of Dongqu Mine No.8 coal,a study was conducted on the competitive adsorption of single and dual components of CO2 and CH4.The results indicate that the adsorption capacity of CO2 in single component adsorption is significantly greater than that of CH4,and the total adsorption capa-city in dual component competitive adsorption increases with the increase of CO2 mole fraction;the selective adsorption coefficient of CO2 for CH4 in dual component adsorption under different molar ratios is always greater than 1,and the larger the molar fraction of CO2,the smaller the selective adsorption coefficient;the interaction energy significantly increases with the increase of adsorption capacity.The larger electrostatic energy in the CO2 adsorption system promotes the adsorption of CO2 by coal macromolecules.Therefore,the interaction energy of different molar ratio systems increases significantly with the increase of CO2 mole fraction;the adsorption potential of CO2 in single component adsorption is greater than that of CH4,while the adsorption potential of CO2 in dual component competitive adsorption increases with the increase of CO2 molar ratio,while the adsorption potential of CH4 decreases with the increase of CO2 molar ratio.This result is consistent with the results of adsorption selectivity analysis.关键词
煤层气开采/CO2驱替甲烷/竞争吸附/吸附选择性/相互作用能/势能分布/分子模拟Key words
coalbed methane extraction/CO2 displacing CH4/competitive adsorption/adsorption selectivity/interaction energy/po-tential energy distribution/molecular simulation分类
矿业与冶金引用本文复制引用
邓小鹏,相建华..东曲矿8号煤CO2和CH4竞争吸附特性分子模拟研究[J].煤矿安全,2024,55(3):18-24,7.基金项目
国家自然科学基金资助项目(41572144) （41572144）
山西省应用基础研究计划资助项目201601D021137 （）
山西省高校教学改革创新资助项目(J20221260) （J20221260）
