烟煤对C_(2)H_(4)和C_(2)H_(2)气体吸附分子模拟研究  

Molecular Simulation of Adsorption of C_(2)H_(2) and C_(2)H_(2) by Bituminous Coal

作　　者：康利珍 董宪伟 董轩萌[1] KANG Li-zhen;DONG Xian-wei;DONG Xuan-meng(College of Emergency Management and Safety Engineering,North China University of Science and Technology,Tangshan Hebei 063210,China;Mining Development and Safety Technology Key Lab of Hebei Province,Tangshan Hebei063210,China)

机构地区：[1]华北理工大学应急管理与安全工程学院,河北唐山063210 [2]河北省矿业开发与安全技术重点实验室,河北唐山063210

出　　处：《华北理工大学学报（自然科学版）》2024年第2期59-67,共9页Journal of North China University of Science and Technology：Natural Science Edition

基　　金：国家自然科学基金项目(51974128)。

摘　　要：采空区遗煤会吸附煤氧化产生的气体C_(2)H_(4)、C_(2)H_(2),致使指标气体的浓度数据不准确。因此展开煤与C_(2)H_(4)、C_(2)H_(2)气体的吸附规律探究。通过模拟建立并优化煤大分子结构模型,利用巨正则蒙特卡洛方法对其模型进行吸附气体过程模拟。分析了不同温度和压力下,单组分及二元组分气体C_(2)H_(4)与C_(2)H_(2)在煤中的吸附量和吸附位点规律。研究结果显示:单组分C_(2)H_(4)和C_(2)H_(2)吸附时,温度相同时,压力与吸附量呈正相关关系,吸附量随压力的升高先迅速增加,然后趋于平缓;压力相同时,温度升高对C_(2)H_(4)和C_(2)H_(2)的吸附量越不利;C_(2)H_(2)总吸附位点和独有吸附位点均多于C_(2)H_(4),二元体系C_(2)H_(4)/C_(2)H_(2)(摩尔比1:1)竞争吸附行为中,低压时压力与吸附量也呈正相关关系。之后这二种气体的吸附量一直处于相反趋势且C_(2)H_(2)的吸附量大于C_(2)H_(4);在与煤分子吸附过程中,两种气体的吸附位点包括各自独有吸附位点均表现出被对方抢占现象;随着C_(2)H_(4)的物质的量浓度升高,C_(2)H_(4)吸附量增加并逐渐靠近C_(2)H_(2)。表明煤分子与C_(2)H_(4)、C_(2)H_(2)的竞争吸附,C_(2)H_(2)处于吸附优势地位。The residual coal in goaf can adsorb C_(2)H_(4),C_(2)H_(2) and other gases produced by coal oxidation,resulting in inaccurate concentration data of indicator gases.Therefore,the adsorptionlaw of coal and C_(2)H_(4) and C_(2)H_(2)gas is explored.The macromolecular structure model of coal was established and optimized by simulation,and the gas adsorption process was simulated by means of grand canonical Monte Carlo method.The adsorption quantities and adsorption sites of single component and binary component gases C_(2)H_(4) and C_(2)H_(2) in coal at different temperatures and pressures were analyzed.The results show that when C_(2)H_(4) and C_(2)H_(2) are adsorbed at the same temperature,the adsorption pressure is positively correlated with the adsorption capacity,and the adsorption capacity increases rapidly with the increase of pressure,and then tends to be flat.With the same pressure,the adsorption capacity of C_(2)H_(4) and C_(2)H_(2) is unfavorable with the increase of temperature.The total and exclusive adsorption sites of C_(2)H_(2) were more than those of C_(2)H_(4).In the competitive adsorption behavior of binary system C_(2)H_(4)/C_(2)H_(2)(molar ratio 1:1),the pressure and adsorption capacity are also positively correlated at low pressure.After that,the adsorption capacity of these two gases is alwaysin the opposite trend and the adsorption capacity of C_(2)H_(2) is greater than that of C_(2)H_(4).The adsorption sites of the two gases,including their own adsorption sites,are preempted by each other in the process of molecular adsorption with coal.With the increase of the molar concentration of C_(2)H_(4),the adsorption capacity of C_(2)H_(4) increased and gradually approached C_(2)H_(2).The results show that C_(2)H_(2) is in the dominant position in the competitive adsorption between coal molecules and C_(2)H_(4)/C_(2)H_(2).

关 键 词：煤自燃 竞争吸附 蒙特卡罗 分子模拟 

分 类 号：TD752.2[矿业工程—矿井通风与安全]