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Investigation of the Coal Oxidation Effect on Competitive Adsorption Characteristics of CO2/CH4
Energy & Fuels ( IF 5.2 ) Pub Date : 2020-09-21 , DOI: 10.1021/acs.energyfuels.0c02497 Yu Hu 1 , Shuai Wang 1 , Yurong He 1
Energy & Fuels ( IF 5.2 ) Pub Date : 2020-09-21 , DOI: 10.1021/acs.energyfuels.0c02497 Yu Hu 1 , Shuai Wang 1 , Yurong He 1
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The CO2/CH4 competitive adsorption behaviors in bituminous coal before and after oxidation are investigated by the density functional theory. It is found that coal oxidation can decrease the adsorption energy of CO2 and CH4 on the functional groups. There exists a critical distance when CO2 and CH4 are adsorbed on the functional groups. The effects of different functional groups (−N–, −S–, −HS, −OH) of coal on adsorption characteristics are also evaluated. The interaction between CO2 and the −N– functional group is strongest among these functional groups. The adsorption performance under different CO2/CH4 ratios is examined. The displacement of CH4 will be enhanced at a higher CO2/CH4 molar ratio. Meanwhile, the grand canonical Monte Carlo simulation is carried out to analyze the effect of the coal density change caused by oxidation on CO2/CH4 competitive adsorption. The evaluation of the coal oxidation effect on CO2/CH4 competitive adsorption characteristics is helpful for an understanding of the gas adsorption mechanism in coal seams, which is beneficial to the development of CO2-enhanced coalbed methane recovery.
中文翻译：
煤氧化对CO 2 / CH 4竞争吸附特性的影响
利用密度泛函理论研究了氧化前后烟煤中CO 2 / CH 4的竞争吸附行为。发现煤氧化可降低CO 2和CH 4在官能团上的吸附能。当CO 2和CH 4吸附在官能团上时，存在临界距离。还评估了煤的不同官能团（-N-，-S-，-HS，-OH）对吸附特性的影响。在这些官能团中，CO 2和-N–官能团之间的相互作用最强。不同CO 2 / CH 4下的吸附性能比率进行检查。在较高的CO 2 / CH 4摩尔比下，CH 4的置换将增强。同时，进行了大正则蒙特卡罗模拟，分析了氧化引起的煤密度变化对CO 2 / CH 4竞争性吸附的影响。评估煤层氧化对CO 2 / CH 4竞争吸附特征的影响，有助于了解煤层中的瓦斯吸附机理，有利于CO 2强化煤层气回收的发展。
更新日期：2020-10-16
中文翻译：
煤氧化对CO 2 / CH 4竞争吸附特性的影响
利用密度泛函理论研究了氧化前后烟煤中CO 2 / CH 4的竞争吸附行为。发现煤氧化可降低CO 2和CH 4在官能团上的吸附能。当CO 2和CH 4吸附在官能团上时，存在临界距离。还评估了煤的不同官能团（-N-，-S-，-HS，-OH）对吸附特性的影响。在这些官能团中，CO 2和-N–官能团之间的相互作用最强。不同CO 2 / CH 4下的吸附性能比率进行检查。在较高的CO 2 / CH 4摩尔比下，CH 4的置换将增强。同时，进行了大正则蒙特卡罗模拟，分析了氧化引起的煤密度变化对CO 2 / CH 4竞争性吸附的影响。评估煤层氧化对CO 2 / CH 4竞争吸附特征的影响，有助于了解煤层中的瓦斯吸附机理，有利于CO 2强化煤层气回收的发展。
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