复合惰气在采空区遗煤中竞争吸附的分子动力学模拟研究  

Study on molecular dynamics simulation of competitive adsorption of compound inert gas in residual coal of goaf

作　　者：王宇恒 史波波 赵鹏翔 翟小伟 白广余 WANG Yuheng;SHI Bobo;ZHAO Pengxiang;ZHAI Xiaowei;BAI Guangyu(School of Safety Engineering,China University of Mining and Technology,Xuzhou Jiangsu 221116,China;School of Safety Science and Engineering,Xi’an University of Science and Technology,Xi’an Shaanxi 710054,China)

机构地区：[1]中国矿业大学安全工程学院,江苏徐州221116 [2]西安科技大学安全科学与工程学院,陕西西安710054

出　　处：《中国安全生产科学技术》2022年第9期82-88,共7页Journal of Safety Science and Technology

基　　金：国家自然科学基金项目(52074277);江苏省自然科学基金项目(BK20211585)。

摘　　要：为明确作用于采空区的复合惰气的竞争吸附,进行不同温度、压力及组分下烟煤对N_(2)、O_(2)、CO_(2)多元气体竞争吸附分子的模拟研究。研究结果表明:当注入压力达到3 MPa后,竞争吸附效果不再明显,为高压注入提供一定的理论基础;随着CO_(2)分压的增大,O_(2)吸附量降低速度逐渐平缓,初步确定最佳注入配比范围为2∶1至3∶1,为进一步结合实际工程中成本等因素确定最佳注入配比提供参考;等量吸附热受吸附条件的影响较小,仅与吸附质本身有关;随着CO_(2)分压的增大,范德华能升高56.9%,分子内能升高78.7%,静电能升高67.2%,CO_(2)对整个系统内的吸附作用强度及吸附量有着较大的影响;随着CO_(2)分压增大,N_(2)竞争吸附能力逐渐弱于O_(2),竞争吸附能力大小顺序为CO_(2)>O_(2)>N_(2)。In order to clarify the competitive adsorption of compound inert gas in goaf,the simulation on competitive adsorption molecular of N_(2),O_(2) and CO_(2) multi-component gas by bituminous coal under different temperatures,pressures and components was carried out.The result showed that when the injection pressure reached 3 MPa,the competitive adsorption effect was no longer obvious,which provided a certain theoretical basis for high pressure injection.With the increase of CO_(2) partial pressure,the decrease rate of O_(2) adsorption was gradually gentle,and the optimal injection ratio range was preliminarily determined as from 2∶1 to 3∶1,which provided reference for further determining the optimal injection ratio based on the cost and other factors in the actual project.The isosteric heat of adsorption was less affected by the adsorption conditions and only related to the adsorbent itself.With the increase of CO_(2) partial pressure,the van der Waal energy increased by 56.9%,the internal molecular energy increased by 78.7%,and the electrostatic energy increased by 67.2%.CO_(2) had a greater influence on the adsorption intensity and adsorption capacity of the whole system.With the increase of CO_(2) partial pressure,the competitive adsorption capacity of N_(2) was gradually weaker than that of O_(2),and the order of competitive adsorption capacity was CO_(2)>O_(2)>N_(2).

关 键 词：烟煤 多元气体 竞争吸附 分子动力学 复合惰气 

分 类 号：X936[环境科学与工程—安全科学]