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首页> 外文期刊>Fuel >Molecular simulation of adsorption behaviors of methane, carbon dioxide and their mixtures on kerogen: Effect of kerogen maturity and moisture content
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Molecular simulation of adsorption behaviors of methane, carbon dioxide and their mixtures on kerogen: Effect of kerogen maturity and moisture content

机译：甲烷，二氧化碳及其混合物对干酪根的吸附行为的分子模拟：干酪根成熟度和水分含量的影响

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摘要

The adsorption behaviors of methane (CH4), carbon dioxide (CO2) and their mixtures are vital to understand the process of CO2 sequestration and shale gas exploitation. In this work, four realistic kerogen models with different maturities (immature (IIA), beginning of oil window (IIB), middle of oil window (IIC), postmature (IID)) were built by the molecular dynamics (MD) method. The adsorption characteristics of CH4, CO2 and their mixtures on these kerogen models with various moisture contents (0, 0.7, 1.4, 2.1, 2.8 wt%) were investigated by the grand canonical Monte Carlo (GCMC) simulations. The influences of kerogen maturity and moisture content on the adsorption capacity, isosteric heat of adsorption and adsorption selectivity of gas molecules were discussed. Simulation results show that the maximum adsorption capacity of gas molecules increases with increasing kerogen maturity, but decreases with increasing moisture content, and the reduction decreases as the maturity increases at high moisture contents. The average isosteric heat of CO2 adsorption is relevant to the sulfur/oxygen content of kerogen models. The pre-adsorbed water (H2O) has a small effect on the gas isosteric adsorption heat when located in the middle of pores, but can reduce the CO2 isosteric adsorption heat by occupying the hydrophilic groups. Moreover, H2O molecules are observed to migrate and aggregate into growing clusters at higher moisture contents for kerogen IIC and IID models, increasing the gas isosteric adsorption heat. The CO2/CH4 adsorption selectivity gradually decreases to the equilibrium value with the rise of bulk pressure. Also, the selectivity decreases with increasing CO2 mole fraction for lower mature kerogen models (IIA and IIB), but increases with the CO2 mole fraction at low pressure for kerogen models of higher maturity (IIC and IID). Meanwhile, the selectivity increases for IIA, IIC and IID models, while decreases for IIB model as the moisture content increases. This study gains deep insights into the effect of kerogen maturity and moisture content on the interaction between CH4/CO2 and kerogen at microscopic scale.
机译：甲烷（CH4），二氧化碳（CO2）及其混合物的吸附行为对于了解二氧化碳封存和页岩气开采的过程至关重要。在这项工作中，通过分子动力学（MD）方法建立了四个具有不同成熟度的现实干酪根模型（未成熟（IIA），油窗起点（IIB），油窗中间（IIC），后成熟（IID））。通过典型的经典蒙特卡罗（GCMC）模拟研究了CH4，CO2及其混合物在各种水分含量（0、0.7、1.4、2.1、2.8 wt％）的干酪根模型上的吸附特性。讨论了干酪根的成熟度和水分含量对气体吸附能力，等规吸附热和气体分子吸附选择性的影响。模拟结果表明，气体分子的最大吸附能力随着干酪根成熟度的增加而增加，但随着水分含量的增加而降低，并且在高水分含量下随着成熟度的增加而降低。 CO 2吸附的平均等排热与干酪根模型中的硫/氧含量有关。预吸附水（H2O）位于孔隙中间时，对气体的等构吸附热影响较小，但可以通过占据亲水基团减少CO2的等构吸附热。此外，对于干酪根IIC和IID模型，在水分含量较高的情况下，观察到H2O分子迁移并聚集成生长的簇，从而增加了气体等排吸附热。随着体积压力的升高，CO2 / CH4的吸附选择性逐渐降低至平衡值。同样，对于较低的成熟干酪根模型（IIA和IIB），选择性随CO2摩尔分数的增加而降低，而对于较高成熟度的干酪根模型（IIC和IID），选择性随低压下的CO2摩尔分数的增加而增加。同时，随着水分含量的增加，IIA，IIC和IID模型的选择性增加，而IIB模型的选择性降低。这项研究在微观尺度上深入了解了干酪根的成熟度和水分含量对CH4 / CO2与干酪根之间相互作用的影响。

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  • 来源
    《Fuel》 |2018年第1期|159-172|共14页
  • 作者

    Huang Liang; Ning Zhengfu; Wang Qing; Qi Rongrong; Zeng Yan; Qin Huibo; Ye Hongtao; Zhang Wentong;

  • 作者单位

    China Univ Petr, State Key Lab Petr Resources & Prospecting, Beijing 102249, Peoples R China|China Univ Petr, Dept Petr Engn, Beijing 102249, Peoples R China;

    China Univ Petr, State Key Lab Petr Resources & Prospecting, Beijing 102249, Peoples R China|China Univ Petr, Dept Petr Engn, Beijing 102249, Peoples R China;

    China Univ Petr, State Key Lab Petr Resources & Prospecting, Beijing 102249, Peoples R China|China Univ Petr, Dept Petr Engn, Beijing 102249, Peoples R China;

    China Univ Petr, State Key Lab Petr Resources & Prospecting, Beijing 102249, Peoples R China|China Univ Petr, Dept Petr Engn, Beijing 102249, Peoples R China;

    China Univ Petr, State Key Lab Petr Resources & Prospecting, Beijing 102249, Peoples R China|China Univ Petr, Dept Petr Engn, Beijing 102249, Peoples R China;

    China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China;

    China Univ Petr, State Key Lab Petr Resources & Prospecting, Beijing 102249, Peoples R China|China Univ Petr, Dept Petr Engn, Beijing 102249, Peoples R China;

    China Univ Petr, State Key Lab Petr Resources & Prospecting, Beijing 102249, Peoples R China|China Univ Petr, Dept Petr Engn, Beijing 102249, Peoples R China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    CH4 adsorption; CO2 adsorption; Adsorption selectivity; Kerogen maturity; Moisture content; Molecular simulation;

    机译：CH4吸附;CO2吸附;吸附选择性;干酪根成熟度;水分含量;分子模拟;

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