• 论文
主办单位:煤炭科学研究总院有限公司、中国煤炭学会学术期刊工作委员会
基于蒙特卡洛方法的煤吸附水机理
  • Title

    H2O adsorption mechanism in coal basing on Monte Carlo method

  • 作者

    金智新武司苑邓存宝戴凤威

  • Author

    JIN Zhixin1,2 ,WU Siyuan1,3 ,DENG Cunbao1,3 ,DAI Fengwei1,3

  • Organization
    1. College of Safety Science & Engineering, Liaoning Technical University, Fuxin   123000, China; 2. Shanxi Coking Coal Group Co. Ltd. , Taiyuan  030053,China; 3. Security Engineering Technology Research Institute,Liaoning Technical University,Fuxin  123000,China
  • 摘要

    为研究煤对水的吸附机理,建立煤大分子结构模型,采用巨正则系综蒙特卡洛方法,在分子尺度研究分析了压力1~100 k Pa不同温度下水在煤中的吸附行为,为涉及煤水相互作用的进一步研究奠定理论基础。结果表明:水的吸附量和等量吸附热与温度负相关,与压力正相关。在大于临界压力的某一压力下,两吸附位的势能概率分布间形成高原区,说明比例相当。超过该压力,相互作用更强的氢键占主要地位,吸附量开始急剧增大,发生毛细凝聚,形成水团簇。随着压力增大,吸附继续由较弱的H2O-煤相互作用的吸附位向较强的H2O-H2O相互作用的吸附位移动,直至全部作用在由已吸附的H2O形成的第2吸附位,等量吸附热趋于平稳。得到了水在煤中吸附过程概率密度的三维分布,从而更直观全方位地认识水的吸附行为及机理。

  • Abstract
    The macromolecular coal structural model is constructed and the H2 O adsorption behavior in coal is simula- ted using Grand Canonical Monte Carlo method at 1-100 kPa and at 298. 15,303. 15,313. 15 and 318. 15 K to inves- tigate the H2 O adsorption mechanism on molecular scale which lays a theoretical foundation for further research invol- ving the interaction between coal and water. The results show that the adsorbed amount and isosteric heat of H2 O show a negative correlation with temperature and a positive correlation with pressure. When pressure is greater than a critical pressure,there is a plateau area of potential energy probability distribution between two adsorption sites indicating equal proportion. When exceeding the pressure,the adsorbed amount increases sharply then capillary condensation oc- curs with water cluster because of the control of stronger hydrogen-bond interaction. With the increase of pressure,the adsorption process transfers from weaker adsorption sites provided by H2 O-coal interaction to stronger adsorption sites provided by H2 O-H2 O interaction,until total sites are secondary adsorption sites forming from adsorbed H2 O then the isosteric heat tend to be steady. The 3D probability density distribution provides a more intuitionistic comprehensive understanding to H2 O adsorption behavior and mechanism in coal.
  • 关键词

    吸附机理蒙特卡洛毛细凝聚

  • KeyWords

    H2 O;coal;adsorption mechanism;Monte Carlo;capillary condensation

  • DOI
  • Citation
    JIN Zhixin,WU Siyuan,DENG Cunbao,et al. H2 O adsorption mechanism in coal basing on Monte Carlo method[J]. Journal of China Coal Society,2017,42(11):2968-2974.
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