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[1]王宇恒,史波波,赵鹏翔,等.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*[J].中国安全生产科学技术,2022,18(9):82-88.[doi:10.11731/j.issn.1673-193x.2022.09.012]
　WANG Yuheng,SHI Bobo,ZHAO Pengxiang,et al.Study on molecular dynamics simulation of competitive adsorption of compound inert gas in residual coal of goaf[J].JOURNAL OF SAFETY SCIENCE AND TECHNOLOGY,2022,18(9):82-88.[doi:10.11731/j.issn.1673-193x.2022.09.012]
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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*
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《中国安全生产科学技术》[ISSN:1673-193X/CN:11-5335/TB]

卷:
18
期数:
2022年9期
页码:
82-88
栏目:
职业安全卫生管理与技术
出版日期:
2022-09-30

文章信息/Info

Title:
Study on molecular dynamics simulation of competitive adsorption of compound inert gas in residual coal of goaf
文章编号:
1673-193X(2022)-09-0082-07
作者:
王宇恒; 史波波; 赵鹏翔; 翟小伟; 白广余
（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）
Author(s):
WANG Yuheng;  SHI Bobo;  ZHAO Pengxiang;  ZHAI Xiaowei;  BAI Guangyu
(1.School of Safety Engineering,China University of Mining and Technology,Xuzhou Jiangsu 221116,China;
2.School of Safety Science and Engineering,Xi’an University of Science and Technology,Xi’an Shaanxi 710054,China)
关键词:
烟煤; 多元气体; 竞争吸附; 分子动力学; 复合惰气
Keywords:
bituminous coal;  multi-component gas;  competitive adsorption;  molecular dynamics;  compound inert gas
分类号:
X936
DOI:
10.11731/j.issn.1673-193x.2022.09.012
文献标志码:
A
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N2、O2、CO2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CO2分压的增大，O2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CO2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%，CO2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CO2分压增大，N2竞争吸附能力逐渐弱于O2，竞争吸附能力大小顺序为CO2>O2>N2。
Abstract:
In order to clarify the competitive adsorption of compound inert gas in goaf,the simulation on competitive adsorption molecular of N2,O2 and CO2 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 CO2 partial pressure,the decrease rate of O2 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 CO2 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%.CO2 had a greater influence on the adsorption intensity and adsorption capacity of the whole system.With the increase of CO2 partial pressure,the competitive adsorption capacity of N2 was gradually weaker than that of O2,and the order of competitive adsorption capacity was CO2>O2>N2.

参考文献/References:

［1］朱建芳,耿瑶,李东明,等.煤矿CO2防灭火技术研究进展［J］.煤矿安全,2021,52(3):197-203. ZHU Jianfang,GENG Yao,LI Dongming,et al.Research progress of coal mine fire prevention and control technology by CO2［J］.Safety in Coal Mines,2021,52(3):197-203.
［2］周来,冯启言,秦勇.CO2和CH4在煤基质表面竞争吸附的热力学分析［J］.煤炭学报,2011,36(8):1307-1311. ZHOU Lai,FENG Qiyan,QIN Yong.Thermodynamic analysis of competitive adsorption of CO2 and CH4 on coal matrix ［J］.Journal of China Coal Society,2011,36(8):1307-1311.
［3］高莎莎,王延斌,贾立龙,等.温度及压力对CO2置换CH4的影响［J］.中国矿业大学学报,2013,42(5):801-805，837. GAO Shasha,WANG Yanbin,JIA Lilong,et al.Influence of temperature and pressure on the replacement of CH4 with CO2［J］.Journal of China University of Mining & Technology,2013,42(5):801-805,837.
［4］林海飞,蔚文斌,李树刚,等.多因素对煤样吸附瓦斯影响试验研究［J］.中国安全科学学报,2015(9):72-75. LIN Haifei,WEI Wenbin,LI Shugang,et al.Experiment study on effects of factors on gas adsorption of coal sample［J］.China Safety Science Journal,2015(9):72-75.
［5］相建华,曾凡桂,梁虎珍,等.CH4/CO2/H2O在煤分子结构中吸附的分子模拟［J］.中国科学:地球科学,2014,44(7):1418-1428. XIANG Jianhua,ZENG Fangui,LIANG Huzhen,et al.Molecular simulation of the CH4/CO2/H2O adsorption onto the molecular structure of coal［J］.Scientia Sinica(Terrae),2014,44(7):1418-1428.
［6］唐书恒,汤达祯,杨起.二元气体等温吸附-解吸中气分的变化规律［J］.中国矿业大学学报,2004,33(4):86-90. TANG Shuheng,TANG Dazhen,YANG Qi.Variation regularity of gas component concentration in binary-component gas adsorption-desorption isotherm experiments［J］.Journal of China University of Mining & Technology,2004,33(4):86-90.
［7］郭怀广.软硬煤二元气体竞争吸附差异性研究［J］.煤矿安全,2019,50(7):37-41. GUO Huaiguang.Study on difference of binary gas competitive adsorption of soft and hard coal［J］.Safety in Coal Mines,2019,50(7):37-41.
［8］JING You,LI Tian,ZHANG Chao,et al.Adsorption behavior of carbon dioxide and methane in bituminous coal:a molecular simulation study［J］.Chinese Journal of Chemical Engineering,2016,24(9):1275-1282.
［9］ZHOU Wenning,WANG Haobo,ZHANG Zhe,et al.Molecular simulation of CO2/CH4/H2O competitive adsorption and diffusion in brown coal［J］.RSC Advances,2019,9(6):3004-3011.
［10］张庆贺,刘文杰,李宁,等.CH4和CO2及其多元气体在淮南C(13)煤中的吸附特性试验研［J］.煤矿安全,2019,50(8):14-17. ZHANG Qinghe,LIU Wenjie,LI Ning,et al.Experimental study on adsorption characteristics of CH4,CO2 and their multi-component gases in Huainan C(13) coal［J］.Safety in Coal Mines,2019,50(8):14-17.
［11］武司苑,邓存宝,戴凤威,等.煤吸附CO2、O2和N2的能力与竞争性差异［J］.环境工程学报,2017,11(7):4229-4235. WU Siyuan,DENG Cunbao,DAI Fengwei,et al.Differences of ability and competitiveness on coal adsorbing CO2,O2 and N2［J］.Chinese Journal of Environmental Engineering,2017,11(7):4229-4235.
［12］娄和壮,贾廷贵.惰性气氛对煤自燃过程的竞争吸附差异性研究［J］.中国安全科学学报,2020,30(4):60-67. LOU Hezhuang,JIA Tinggui.Competitive adsorption differences during coal spontaneous combustion process in noble gas atmosphere［J］.China Safety Science Journal,2020,30(4):60-67.
［13］金智新,武司苑,邓存宝,等.不同浓度烟气在煤中的竞争吸附行为及机理［J］.煤炭学报,2017,42(5):1201-1206. JIN Zhixin,WU Siyuan,DENG Cunbao,et al.Competitive adsorption behavior and mechanism of different flue gas proportions in coal［J］.Journal of China Coal Society,2017,42(5):1201-1206.
［14］周星宇,曾凡桂,相建华,等.马脊梁镜煤有机质大分子模型构建及分子模拟［J］.化工学报,2020,71(4):1802-1811. ZHOU Xingyu,ZENG Fangui,XIANG Jianhua,et al.Macro molecular model construction and molecular simulation of organic matter in Majiliang vitrain［J］.CIESC Journal,2020,71(4):1802-1811.

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备注/Memo

备注/Memo:
收稿日期： 2021-12-03；网络首发日期： 2022-09-16
* 基金项目： 国家自然科学基金项目（52074277）；江苏省自然科学基金项目（BK20211585）
作者简介： 王宇恒，硕士研究生，主要研究方向为矿井通风防灭火。
通信作者： 史波波，博士，副教授，主要研究方向为矿井通风防灭火。
更新日期/Last Update: 2022-10-14