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Molecular simulation of CH4, CO2, H2O and N-2 molecules adsorption on heterogeneous surface models of coal

机译：CH4，CO2，H2O和N-2分子在煤非均质表面模型上吸附的分子模拟

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摘要

Using the density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulation, the adsorptions of each of an individual gas molecule (CH4, CO2, H2O or N-2) and their mixed gases on heterogeneous surface models of coal (HSMC) have been investigated systematically. The GCMC calculations show that the amount of gases adsorbed increases gradually with the rise of pressures and tends to be gently adsorption equilibrium after high pressure as well as decreases step by step with the coverages from 3.125% to 50% or with moisture range from 0.84 to 23.57 mmol/g at room temperature and pressure up to 10 MPa. In mixed gases, we also found that CO2 preferentially adsorbs at importantly greater loadings than CH4 and N-2, whereas CH4 is more preferentially adsorbed than N-2 on HSMC. The presence of N-2 no significantly effect on CH4 and CO2 adsorption, particularly for CO2. Meanwhile, a trace amount of CH4 and/or CO2 in mixtures is easy to dissolve in H2O or to form CH4 or CO2 clathrates while a large number of N-2 molecules exist in containing moisture systems of HSMC. (C) 2016 Elsevier B.V. All rights reserved.
机译：使用密度泛函理论（DFT）和大正则蒙特卡洛（GCMC）模拟，将单个气体分子（CH4，CO2，H2O或N-2）及其混合气体中的每种气体及其混合气体吸附在煤的非均质表面模型（HSMC）上）已经过系统地调查。 GCMC计算表明，随着压力的升高，吸附的气体量逐渐增加，并且在高压后趋于逐渐达到吸附平衡，并逐渐降低，覆盖率从3.125％降至50％或水分范围从0.84至在室温和最高10 MPa的压力下为23.57 mmol / g。在混合气体中，我们还发现，在HSMC上，CO2优先以比CH4和N-2大得多的负载吸附，而CH4比N-2更优先吸附。 N-2的存在对CH4和CO2的吸附无明显影响，特别是对于CO2。同时，混合物中的痕量CH4和/或CO2易于溶于H2O或形成CH4或CO2包合物，而HSMC的含水系统中存在大量N-2分子。 （C）2016 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2016年第15期|894-905|共12页
  • 作者

    Liu Xiao-Qiang; He Xu; Qiu Nian-Xiang; Yang Xin; Tian Zhi-Yue; Li Mei-Jun; Xue Ying;

  • 作者单位

    Sichuan Univ Sci & Engn, Coll Chem & Environm Engn, Zigong 643000, Peoples R China|Sichuan Univ, Coll Chem, Key Lab Green Chem & Technol, Minist Educ, Chengdu 610064, Peoples R China;

    Sichuan Univ, Coll Chem, Key Lab Green Chem & Technol, Minist Educ, Chengdu 610064, Peoples R China;

    Sichuan Univ, Coll Chem, Key Lab Green Chem & Technol, Minist Educ, Chengdu 610064, Peoples R China|Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Div Funct Mat & Nanodevices, Ningbo 315201, Zhejiang, Peoples R China;

    Sichuan Univ, Coll Chem, Key Lab Green Chem & Technol, Minist Educ, Chengdu 610064, Peoples R China;

    Sichuan Univ, Coll Chem, Key Lab Green Chem & Technol, Minist Educ, Chengdu 610064, Peoples R China;

    China Univ Petr, Coll Geosci, State Key Lab Petr Resources & Prospecting, Beijing 102249, Peoples R China;

    Sichuan Univ, Coll Chem, Key Lab Green Chem & Technol, Minist Educ, Chengdu 610064, Peoples R China;

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