|本期目录/Table of Contents|

[1]文虎,唐瑞,张铎,等.CO在烟煤中吸附与扩散的分子模拟研究*[J].中国安全生产科学技术,2022,18(7):95-101.[doi:10.11731/j.issn.1673-193x.2022.07.014]
　WEN Hu,TANG Rui,ZHANG Duo,et al.Molecular simulation study on adsorption and diffusion of CO in bituminous coal[J].JOURNAL OF SAFETY SCIENCE AND TECHNOLOGY,2022,18(7):95-101.[doi:10.11731/j.issn.1673-193x.2022.07.014]
点击复制

CO在烟煤中吸附与扩散的分子模拟研究*
分享到：

《中国安全生产科学技术》[ISSN:1673-193X/CN:11-5335/TB]

卷:
18
期数:
2022年7期
页码:
95-101
栏目:
职业安全卫生管理与技术
出版日期:
2022-07-31

文章信息/Info

Title:
Molecular simulation study on adsorption and diffusion of CO in bituminous coal
文章编号:
1673-193X(2022)-07-0095-07
作者:
文虎; 唐瑞; 张铎; 代爱萍; 樊世星; 翟小伟
(1.西安科技大学 安全科学与工程学院，陕西 西安 710054；
2.西安科技大学 西部矿井开采及灾害防治教育部重点实验室，陕西 西安 710054；
3.西安科技大学 化学与化工学院，陕西 西安 710054）
Author(s):
WEN Hu;  TANG Rui;  ZHANG Duo;  DAI Aiping;  FAN Shixing;  ZHAI Xiaowei
(1.College of Safety Science and Engineering,Xi’an University of Science and Technology,Xi’an Shaanxi 710054,China;
2.Shaanxi Key Laboratory of Prevention and Control of Coal Fire,Xi’an University of Science and Technology,Xi’an Shaanxi 710054,China;
3.College of Chemistry and Chemical Engineering,Xi’an University of Science and Technology,Xi’an Shaanxi 710054,China)
关键词:
CO; 烟煤; 吸附; 扩散; 蒙特卡洛; 分子动力学
Keywords:
CO;  bituminous coal;  adsorption;  diffusion;  Monte Carlo;  molecular dynamics
分类号:
X936
DOI:
10.11731/j.issn.1673-193x.2022.07.014
文献标志码:
A
摘要:
为揭示CO在烟煤中的微观吸附和扩散机理，利用Wiser烟煤分子模型，通过巨正则蒙特卡洛（GCMC）和分子动力学方法，研究5种不同温度（293.15,303.15,313.15,323.15,333.15 K）下，压力为0.1～3.0 MPa时CO吸附量、吸附热的变化，采用能量分布分析CO在烟煤中的吸附行为，利用扩散系数和扩散活化能研究CO在烟煤中的扩散特性。研究结果表明：CO在烟煤分子中的模拟结果符合朗格缪尔（Langmuir）吸附规律，随着温度的升高，Langmuir参数a和b减小，CO在烟煤分子中饱和吸附量和吸附能力降低。温度越高，烟煤分子的等量吸附热越低，烟煤分子吸附CO分子的平均等量吸附热为21.20～23.11 kJ/mol，小于42 kJ/mol，属于物理吸附；随着压力的升高，CO分子由能量较高的优势吸附位点逐渐向相对较弱的吸附位点移动；在模拟的温度和压力条件下，CO在烟煤分子模型中的扩散系数随温度和压力的升高而增加，扩散活化能随压力的升高而减小。研究结果为揭示CO在烟煤分子中微观吸附与扩散规律，准确预测采空区封闭火区煤自燃情况具有重要意义。
Abstract:
In order to reveal the microscopic adsorption and diffusion mechanism of CO in bituminous coal,the change of CO adsorption amount and adsorption heat under 5 different temperatures (293.15,303.15,313.15,323.15,333.15 K) and the pressure of 0.1~3.0 MPa was study through the Grand Canonical Monte Carlo method (GCMC) and molecular dynamics methods by using the Wiser bituminous coal molecular model.The adsorption behavior of CO in bituminous coal was analyzed by using the energy distribution,and the diffusion characteristics of CO in bituminous coal were studied by using the diffusion coefficient and activation energy of diffusion.The results showed that the simulation results of CO in bituminous coal molecules conformed to the Langmuir adsorption law.With the increase of temperature,the Langmuir parameters a and b decreased,and the saturated adsorption amount and adsorption capacity of CO in bituminous coal molecules decreased.The higher the temperature,the lower the isosteric heat of adsorption of bituminous coal molecules.The average isosteric heat of adsorption of CO molecules by bituminous coal molecules was 21.20~23.11 kJ/mol,which was less than 42 kJ/mol and belonged to physical adsorption.With the increase of pressure,the CO molecules moved from the dominant adsorption site with higher energy to the relatively weak adsorption site.Under the conditions of simulated temperature and pressure,the diffusion coefficient of CO in bituminous coal molecular model increased with the increase of temperature and pressure,and the diffusion activation energy decreased with the increase of pressure.This conclusion is of great significance for revealing the microscopic adsorption and diffusion law of CO in bituminous coal molecules and accurately predicting the spontaneous combustion of coal in the closed fire area of goaf.

参考文献/References:

［1］郭军,程小蛟,武剑,等.易自燃厚煤层工作面自然发火CO预测及防治［J］.中国安全生产科学技术,2018,14(4):75-81. GUO Jun,CHENG Xiaojiao,WU Jian,et al.Prediction and prevention of spontaneous combustion CO in thick coal seam face prone to spontaneous combustion ［J］.Journal of Safety Science and Technology,2018,14(4):75-81.
［2］ZHU H Q,CHANG M R,WANG H Y.Study on primal CO gas generation and emission of coal seam［J］.International Journal of Mining Science and Technology,2017,27(6):973-979.
［3］YANG Y L,LI Z H,HOU Sh S,et al.Identification of primary CO in coal seam based on oxygen isotope method［J］.Combustion Science and Technology,2017,189(11):1924-1942.
［4］文虎,程斌,张嬿妮,等.低压下不同煤样对CO的吸附性能研究［J］.煤矿安全,2015,46(3):9-13. WEN Hu,CHENG Bin,ZHANG Yanni,et al.Study on CO adsorption performance of different coal samples under low pressure ［J］.Coal Mine Safety,2015,46(3):9-13.
［5］LIU Sh,YUE K M,LIU L,et al.The research and application on CO adsorption experiment of different metamorphic coal under the constant temperature and pressure［C］//International conference on information science & control engineering.IEEE Computer Society,2017:1299-1302.
［6］PAN J N,ZHU H T,HOU Q L,et al.Macromolecular and pore structures of Chinese tectonically deformed coal studied by atomic force microscopy［J］.Fuel,2015,139(8):94-101.
［7］NIE B Sh,ZHANG J B,LIU Sh,et al.Research on nanopore characteristics and gas diffusion in coal seam［J］.Journal of Nanoscience and Nanotechnology,2017,17(9):6765-6770.
［8］DUDZINSKA A,CYGANKIEWICZ J,MAGDALENA W.Natural content of gases:Carbon monoxide,carbon dioxide,hydrogen and unsaturated hydrocarbons of ethylene,propylene and acetylene in selected bituminous coal seams［J］.International Journal of Coal Geology,2017,178(5):110-121.
［9］WANG H Y,GUO S,XIE Y Y,et al.Study on competitive adsorption characteristics of CO/CO2/CH4 multicomponent low concentration gases in coal［J］.Energy Sources Part A Recovery Utilization and Envir-onmental Effects,2020.DOI:10.1080/15567036.2020.1844347.
［10］LIU X F,SONG D Zh,HE X Q,et al.Coal macromolecular structural characteristic and its influence on coalbed methane adsorption［J］.Fuel,2018,222:687-694.
［11］WOJTACHA-RYCHTER K,SMOLINSKI A.The interaction between coal and multicomponent gas mixtures in the process of coal heating at various temperatures:An experimental study［J］.Fuel,2018,213(1):150-157.
［12］肖藏岩,韦重韬,郭立稳.中低煤阶煤对CO的吸附/扩散特性［J］.煤炭科学技术,2016,44(11):98-102. XIAO Zangyan,WEI Chongtao,GUO Liwen.CO adsorption / diffusion characteristics of medium and low rank coals ［J］.Coal Science and Technology,2016,44(11):98-102.
［13］王宝俊,章丽娜,凌丽霞,等.煤分子结构对煤层气吸附与扩散行为的影响［J］.化工学报,2016,67(6):2548-2557. WANG Baojun,ZHANG Lina,LING Lixia,et al.Influence of coal molecular structure on adsorption and diffusion behavior of coalbed methane［J］.Journal of Chemical Engineering,2016,67(6):2548-2557.
［14］MENG J Q,ZHONG R Q,LI Sh Ch,et al.Molecular model construction and study on gas adsorption of Zhaozhuang coal［J］.Energy & Fuels,2018,32(9):9727-9737.
［15］MENG J Q,ZHONG R Q,NIU J X，et al.Characterization of nanostructure evolution in coal molecules of different ranks［J］.Journal of Nanoscience and Nanotechnology,2021,21(1):405-421.
［16］PAN H Y,ZHAO J Y,LIN Q,et al.Preparation and characterization of activated carbons from bamboo sawdust and its application for CH4 selectivity adsorption from a CH4/N2 system［J］.Energy & Fuels,2016,30(12):10730-10738.
［17］常明,董宪姝,李宏亮,等.煤表面含氧官能团对矿井气体吸附特性的模拟研究［J］.煤矿安全,2020,51(1):176-180，186. CHANG Ming,DONG Xianshu,LI Hongliang,et al.Simulation study on the adsorption characteristics of coal surface oxygen containing functional groups on coal mines ［J］.Coal Mine Safety,2020,51(1):176-180，186.
［18］LIU X Q,LI M J,ZHANG Ch H,et al.Mechanistic insight into the optimal recovery efficiency of CBM in subbituminous coal through molecular simulation［J］.Fuel,2020,266:117137.
［19］YOU J,TIAN L,ZHANG Ch,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.
［20］李壮楣,王艳美,李平,等.宁东红石湾煤大分子模型构建及量子化学计算［J］.化工学报,2018,69(5):2208-2216. LI Zhuangmei,WANG Yanmei,LI Ping,et al.Macromolecular model construction and quantum chemistry calculation of Hongshiwan coal in Ningdong［J］.Chinese Journal of Chemical Engineering,2018,69(5):2208-2216.
［21］GAO D M,HONG L,WANG J R,et al.Adsorption simulation of methane on coals with different metamorphic grades［J］.AIP Advances,2019,9(9):095108.
［22］YIN T T,LIU D M,CAI Y D,et al.A new constructed macromolecule pore structure of anthracite and its related gas adsorption:A molecular simulationstudy［J］.International Journal of Coal Geology,2020,220.103415.
［23］ZHOU W N,WANG H B,ZHANG Zh,et al.Molecular simulation of CO2/CH4/H2O competitive adsorption and diffusion in brown coal［J］.RSC Advances,2019,9(6):3004-3011.
［24］杨宇轩,康建宏,李光华,等.二氧化碳与水预处理煤样对甲烷吸附热效应特性的实验研究［J］.中国安全生产科学技术,2018,14(8):61-67. YANG Yuxuan,KANG Jianhong,LI Guanghua,et al.Experimental study on thermal effect characteristics of methane adsorption on coal samples pretreated with carbon dioxide and water ［J］.Journal of Safety Science and Technology,2018,14(8):61-67.
［25］DUDZINSKA A.Sorption properties of hard coals with regard to gases present in the mine atmos-phere［J］.Journal of Earth Science,2017,28(1):124-130.
［26］ZHU H Q,ZHANG Y L,FANG Sh H,et al.Methane adsorption influence and diffusion behavior of coking coal macromolecules under different moisture contents［J］.Energy & Fuels,2020,34(12):15920-15935.
［27］WANG L,WANG Zh F,LI X J,et al.Molecular dynamics mechanism of CH4 diffusion inhibiti-on by low temperature in anthracite microcrystallites［J］.ACS Omega,2020,5(36):23420-23428.
［28］WU S Y,JIN Zh X,DENG C B.Molecular simulation of coal-fired plant flue gas competitive adsorption and diffusion on coal［J］.Fuel,2019,239(11):87-96.
［29］LU F,WEN L Y,ZHAO Y,et al.The competitive adsorption behavior of CO and H2 molecules on FeO surface in the reduction process［J］.International Journal of Hydrogen Energy,44(13):6427-6436.
［30］ZHAO Y L,FENG Y H,ZHANG X X.Molecular simulation of CO2/CH4 self and transport diffusion coefficients in coal［J］.Fuel,2016,165(10):19-27.
［31］HU H X,DU L,XING Y F,et al.Detailed study on self and multicomponent diffusion of CO2-CH4 gas mixture in coal by molecular simulation［J］.Fuel,2017,187(9):220-228.

相似文献/References:

[1]王秋红,方向,李州昊.4种典型易燃烟煤的着火特性分析*[J].中国安全生产科学技术,2020,16(9):89.[doi:10.11731/j.issn.1673-193x.2020.09.014]
　WANG Qiuhong,FANG Xiang,LI Zhouhao.Analysis on ignition characteristics of four typical flammable bituminous coal[J].JOURNAL OF SAFETY SCIENCE AND TECHNOLOGY,2020,16(7):89.[doi:10.11731/j.issn.1673-193x.2020.09.014]
[2]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.[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(7):82.[doi:10.11731/j.issn.1673-193x.2022.09.012]

备注/Memo

备注/Memo:
收稿日期： 2021-06-03；网络首发日期： 2022-05-20
*基金项目： 国家自然科学基金项目（51904234）
作者简介： 文虎，博士，教授，主要研究方向为煤自燃治理及煤矿灾害应急救援。
通信作者： 张铎，博士，讲师，主要研究方向为煤自燃治理及煤矿灾害应急救援。
更新日期/Last Update: 2022-08-10