褐煤氧化对CO2和CH4竞争吸附行为影响的模拟研究  

Simulation study on effect of lignite oxidation on competitive adsorption characteristics of CO2 and CH4

作　　者：张晓光[1] ZHANG Xiaoguang(China Special Equipment Inspection and Research Institute,Beijing 100029,China)

机构地区：[1]中国特种设备检测研究院,北京100029

出　　处：《能源化工》2020年第3期38-41,共4页Energy Chemical Industry

摘　　要：二氧化碳储存及驱替开采煤层气已经成为一种具有广阔前景的新兴环保技术。采用蒙特卡罗方法探究了褐煤部分氧化对CO2和CH4竞争吸附行为的影响,分析了吸附等温线和吸附热,结果表明:单组分吸附时,CO2和CH4的吸附等温线符合朗缪尔方程;而双组分吸附时,CO2的吸附趋势与单组分相似, CH4的吸附与单组分时表现出相反的趋势。同时利用密度泛函理论研究了氧化对官能团附近吸附能的影响。结果表明:煤的氧化在一定程度上削弱了对气体的吸附,含氧官能团的氧化会影响CO2和CH4在其他非含氧官能团附近的气体吸附能。The sequestration and displacement of CO2 to enhance coalbed methane recovery has become a promising technology of environmental protection. The grand canonical Monte Carlo(GCMC) method is adopted to investigate the effect of lignite oxidation on the competitive adsorption of CO2 and CH4, and the adsorption isotherm and isosteric heat are analyzed. The results show that the adsorption isotherm of mono-component CO2 and CH4 is subject to the Langmuir equation. For a bi-component system, the variation trend of the adsorption isotherm of CO2 is similar to that of mono-component CO2, whereas the adsorption isotherm of CH4 shows a reverse trend. Meanwhile, the oxidation effect on adsorption energy around functional groups is examined by means of the density functional theory(DFT). It is found that the oxidation of lignite partly weakens the adsorption capacity to CO2 and CH4, and the oxidation of oxygen-containing functional groups also influences the adsorption characteristics on other functional groups.

关 键 词：蒙特卡罗模拟 二氧化碳储存 褐煤氧化 吸附 

分 类 号：TE37[石油与天然气工程—油气田开发工程]