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褐煤中CH4/O2/N2气体竞争吸附特性的分子模拟研究

张同浩,  陈明义,  田富超,  刘惠族,  张浩,  王硕

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文章导航 > 矿业科学学报  > 2023 >  8(6): 817-827
张同浩, 陈明义, 田富超, 刘惠族, 张浩, 王硕. 褐煤中CH4/O2/N2气体竞争吸附特性的分子模拟研究[J]. 矿业科学学报, 2023, 8(6): 817-827. doi: 10.19606/j.cnki.jmst.2023.06.008
引用本文: 张同浩, 陈明义, 田富超, 刘惠族, 张浩, 王硕. 褐煤中CH4/O2/N2气体竞争吸附特性的分子模拟研究[J]. 矿业科学学报, 2023, 8(6): 817-827. doi: 10.19606/j.cnki.jmst.2023.06.008
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Zhang Tonghao, Chen Mingyi, Tian Fuchao, Liu Huizu, Zhang Hao, Wang Shuo. Molecular simulation on competitive adsorption characteristics of CH4/O2/N2 gas in lignite[J]. Journal of Mining Science and Technology, 2023, 8(6): 817-827. doi: 10.19606/j.cnki.jmst.2023.06.008
Citation: Zhang Tonghao, Chen Mingyi, Tian Fuchao, Liu Huizu, Zhang Hao, Wang Shuo. Molecular simulation on competitive adsorption characteristics of CH4/O2/N2 gas in lignite[J]. Journal of Mining Science and Technology, 2023, 8(6): 817-827. doi: 10.19606/j.cnki.jmst.2023.06.008
shu

褐煤中CH4/O2/N2气体竞争吸附特性的分子模拟研究

doi: 10.19606/j.cnki.jmst.2023.06.008
  • 1.

    石家庄铁道大学安全工程与应急管理学院，河北石家庄 050043

  • 2.

    石家庄铁道大学大型基础设施性能与安全省部共建协同创新中心，河北石家庄 050043

  • 3.

    中煤科工集团沈阳研究院有限公司煤矿安全技术国家重点实验室，辽宁沈抚示范区 113122

  • 4.

    太原理工大学安全与应急管理工程学院，山西太原 030024

基金项目: 

国家自然科学基金 52174230

国家自然科学基金 51804201

国家自然科学基金 52104210

河北省自然科学基金 E2020210081

煤矿安全技术国家重点实验室开放基金 2021-KF-23-04

石家庄铁道大学研究生创新项目 YC2023008

详细信息
    作者简介:

    张同浩(1997—)，男，河北沧州人，硕士研究生，主要从事矿山及地下工程灾害防治等方面的研究工作。Tel：15383049205，E-mail：zth15732169205@qq.com

    通讯作者:

    陈明义(1988—)，男，安徽淮北人，博士，副教授，博士生导师，主要从事矿山及地下工程灾害防治等方面的研究工作。Tel：0311-87939693，E-mail：chenmingyi@stdu.edu.cn

  • 中图分类号: TD712

Molecular simulation on competitive adsorption characteristics of CH4/O2/N2 gas in lignite

  • 1.

    School of Safety Engineering and Emergency Management, Shijiazhuang Tiedao University, Shijiazhuang Hebei 050043, China

  • 2.

    Collaborative Innovation Center for Performance and Security of Large-scale Infrastructure, Shijiazhuang Tiedao University, Shijiazhuang Hebei 050043, China

  • 3.

    State Key Laboratory of Coal Mine Safety Technology, China Coal Technology & Engineering Group Shenyang Research Institute, Shenfu Demonstration Zone Liaoning 113122, China

  • 4.

    School of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan Shanxi 030024, China

    摘要
  • 摘要: 为探究温度与摩尔比对煤中CH4/O2/N2气体竞争吸附的影响规律，采用巨正则蒙特卡罗法(GCMC)和分子模拟方法，研究云南小龙潭褐煤在不同温度(303.15~383.15 K)和压力0~480 kPa条件下CH4/O2和N2/O2二元混合气体竞争吸附特性。结果表明：①在试验温度和压力范围内，温度升高均会抑制煤对CH4、O2、N2三种气体的吸附，且煤对三种气体的吸附能力为CH4＞O2＞N2。②煤对CH4/O2吸附选择性系数与气体摩尔比基本无关，而随着温度的升高呈现减小趋势；对N2/O2的吸附选择性与温度和摩尔比的关系均不显著。③随着吸附量的增加，二元混合气体中任一组分的等量吸附热均呈线性增大；CH4/O2和N2/O2在同等吸附量条件下，摩尔比越大吸附热越低，但当CH4吸附量低于0.029 mmol/g时，CH4气体的等量吸附热与摩尔比的关系不大。研究结果为揭示CH4与空气竞争吸附行为对煤低温氧化的影响机理奠定了基础。
    Abstract: This study intends to explore the influence of temperature and molar ratio on the competitive adsorption of CH4/O2/N2 gas in coal. It probed into the competitive adsorption characteristics of CH4/O2 and N2/O2 binary mixed gas in Xiaolongtan lignite of Yunnan under different temperatures (303.15~383.15 K)and pressures (0~480 kPa)through grand canonical Monte Carlo (GCMC)and molecular simulation methods. Results show that : ① Within the range of test temperature and pressure, temperature will inhibit the adsorption of CH4, O2 and N2 by coal, and the adsorption capacity of coal to three gases is CH4>O2>N2. ② The selectivity coefficient of CH4/O2 adsorption is basically independent of the gas molar ratio, and shows decrease with the increase of temperature. The adsorption selectivity of N2/O2 on coal under different molar ratios was not significantly related to temperature and molar ratio. ③ With the increase of adsorption capacity, the isosteric adsorption heat of any component in the binary mixed gas shows linear increase. Under the same adsorption capacity, larger molar ratio of CH4/O2 and N2/O2 would lead to lower adsorption heat. However, when the adsorption capacity of CH4 is less than 0.029 mmol / g, the isosteric adsorption heat of CH4 gas shows little correlation with the molar ratio. The research reveals the influence mechanism of competitive adsorption behavior of CH4 and air on low temperature oxidation of coal.
    • HTML全文

  • 图  1  优化后的煤大分子结构模型

    Figure  1.  Optimized coal macromolecular structure model

    下载: 全尺寸图片 幻灯片

    图  2  不同摩尔比和温度下煤样的CH4/O2混合气体吸附等温线

    Figure  2.  CH4/O2 adsorption isotherms of coal samples under different molar ratios and temperatures

    下载: 全尺寸图片 幻灯片

    图  3  不同摩尔比和温度下煤样的N2/O2混合气体吸附等温线

    Figure  3.  N2/O2 adsorption isotherms of coal samples under different molar ratios and temperatures

    下载: 全尺寸图片 幻灯片

    图  4  不同温度下CH4/O2吸附选择性随气体压力的变化规律

    Figure  4.  The variation of CH4/O2 adsorption selectivity with gas pressure at different temperatures

    下载: 全尺寸图片 幻灯片

    图  5  不同温度下N2/O2吸附选择性随气体压力的变化规律

    Figure  5.  The variation of N2/O2 adsorption selectivity with gas pressure at different temperatures

    下载: 全尺寸图片 幻灯片

    图  6  不同摩尔比下CH4/O2吸附选择性随气体压力的变化规律

    Figure  6.  The variation of CH4/O2 adsorption selectivity with gas pressure under different molar ratios

    下载: 全尺寸图片 幻灯片

    图  7  不同摩尔比下N2/O2吸附选择性随气体压力的变化规律

    Figure  7.  The variation of N2/O2 adsorption selectivity with gas pressure under different molar ratios

    下载: 全尺寸图片 幻灯片

    图  8  不同摩尔比下煤对CH4/O2等量吸附热变化规律

    Figure  8.  The change patterns law of CH4/O2 adsorption heat of coal under different molar ratios

    下载: 全尺寸图片 幻灯片

    图  9  不同摩尔比下煤对N2/O2等量吸附热变化规律

    Figure  9.  The change patterns of N2/O2 adsorption heat of coal under different molar ratios

    下载: 全尺寸图片 幻灯片

    图  10  N2/O2气体在煤分子结构中的吸附示意图

    Figure  10.  The adsorption of N2/O2 binary gas in coal molecular structure

    下载: 全尺寸图片 幻灯片
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  • 收稿日期:  2023-06-08
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