煤分子对CH_(4)/CO_(2)/N_(2)竞争吸附的差异性分析  

Difference analysis of competitive adsorption of CH_(4)/CO_(2)/N_(2)by coal molecules

作　　者：张晓龙 金洪伟 ZHANG Xiaolong;JIN Hongwei(College of Safety Science and Engineering,Xi’an University of Science and Technology,Xi’an 710054,China;Jinfeng Coal Mine,Ningxia Coal Industry Co.,Ltd.,Wuzhong 751500,China)

机构地区：[1]西安科技大学安全科学与工程学院,陕西西安710054 [2]宁夏煤业有限责任公司金凤煤矿,宁夏吴忠751500

出　　处：《煤矿安全》2025年第2期16-22,共7页Safety in Coal Mines

基　　金：国家重点研发计划资助项目(2018YFC0808303)。

摘　　要：针对煤分子对气体的吸附能力及竞争吸附差异性问题,以黑龙关烟煤分子为研究对象,采用巨正则系综蒙特卡洛方法,模拟不同条件下气体的吸附行为;从分子尺度分析煤对气体的吸附竞争能力,探讨了煤分子吸附的微观过程。结果表明:吸附常数a、b与温度呈负相关关系,温度升高,气体吸附量减少,说明高温不利于气体吸附;相比于CH_(4)和N_(2),煤分子在吸附CO_(2)时具有更强的范德华能和静电能作用,吸附单组分的CO_(2)比吸附双组分混合气体释放的能量更多,释放的总能量越多,吸附越容易发生;在能量分布中,与单组分CO_(2)相比,双组分混合系统中CO_(2)的吸附势能峰值向相互作用弱的区域移动,说明CH_(4)和N_(2)的加入会影响CO_(2)的吸附能力,且CH_(4)对CO_(2)的吸附作用影响大于N_(2),在CH_(4)与N_(2)的混合吸附中,CH_(4)处于优势位置。Aiming at the adsorption capacity of coal molecules to gas and the difference of competitive adsorption,taking Heilongguan bituminous coal molecule as the research object,the adsorption behavior of gas under different conditions was simulated by using the grand canonical ensemble Monte Carlo method.The adsorption competitiveness of coal to gas was analyzed from the molecular scale,and the micro process of coal molecule adsorption was discussed.The results show that the adsorption constants a and b are negative correlation to temperature.As the temperature increases,the gas adsorption amount decreases,indicating that high temperature is not conducive to gas adsorption.Compared with CH_(4)and N_(2),coal molecules have stronger van der Waals energy and electrostatic energy when they adsorb CO_(2).The energy released by adsorbing single-component CO_(2)is more than that released by adsorbing two-component mixed gas.The more total energy released,the easier adsorption is to occur.In the energy distribution,compared with the single-component CO_(2),the adsorption potential energy peak of CO_(2)in the two-component mixed system moves to the region with weak interaction,indicating that the addition of CH_(4)and N_(2)will affect the adsorption capacity of CO_(2),and the effect of CH_(4)on the adsorption of CO_(2)is greater than that of N_(2).In the mixed adsorption of CH_(4)and N_(2),CH_(4)is in the dominant position.

关 键 词：烟煤分子 竞争吸附 范德华能 吸附位 能量分布 

分 类 号：TD712[矿业工程—矿井通风与安全]