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Adsorption based realistic molecular model of amorphous kerogen

机译：基于吸附基于无定形角化的现实分子模型

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摘要

This paper reports the results of Grand Canonical Monte Carlo (GCMC)/molecular dynamics (MD) simulations of N(2)and CO(2)gas adsorption on three different organic geomacromolecule (kerogen) models. Molecular models of kerogen, although being continuously developed through various analytical and theoretical methods, still require further research due to the complexity and variability of the organic matter. In this joint theory and experiment study, three different kerogen models, with varying chemical compositions and structure from the Bakken, were constructed based on the acquired analytic data by Kelemenet al.in 2007:C-13 nuclear magnetic resonance (C-13-NMR), X-ray photoelectron spectroscopy (XPS), and X-ray absorption near-edge structure (XANES). N(2)and CO(2)gas adsorption isotherms obtained from GCMC/MD simulations are in very good agreement with the experimental isotherms of physical samples that had a similar geochemical composition and thermal maturity. The N-2/CO(2)uptake by the kerogen model at a range of pressure shows considerable similarity with our experimental data. The stronger interaction of CO(2)molecules with the model leads to the penetration of CO(2)molecules to the sub-surface levels in contrast to N(2)molecules being concentrated on the surface of kerogen. These results suggest the important role of kerogen in the separation and transport of gas in organic-rich shale that are the target for sequestration of CO(2)and/or enhanced oil recovery (EOR).
机译：本文报告了在三种不同有机地质致大分子（Kerogen）模型上N（2）和CO（2）气体吸附的Grand Canonical Monte Carlo（GCMC）/分子动力学（MD）模拟的结果。 Kerogen的分子模型，尽管通过各种分析和理论方法连续开发，但由于有机物质的复杂性和可变性，仍需要进一步研究。在该联合理论和实验研究中，基于Kelemenet Al.In 2007：C-13核磁共振的所得分析数据构建了三种不同的Kerogen模型，具有不同的化学成分和来自Bakken的结构，包括所得的分析数据：C-13核磁共振（C-13-NMR ），X射线光电子能谱（XPS）和X射线吸收近边缘结构（Xanes）。 N（2）和CO（2）来自GCMC / MD模拟获得的气体吸附等温度与具有类似地球化学组成和热成熟度的实际物理样品的实验等温度非常好。 N-2 / CO（2）通过Kerogen模型在一系列压力下吸收，显示了与我们的实验数据相当相似之处。 CO（2）分子与模型的较强相互作用导致CO（2）分子与浓缩在基因酮表面上的N（2）分子相反的亚表面水平的渗透。这些结果表明了性能中的重要作用在有机富含物体中的气体分离和运输中，这是用于依赖于CO（2）和/或增强的溢油（EOR）的靶标的靶标。

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  • 来源
    《RSC Advances》 |2020年第39期|共9页
  • 作者

    Lee Hyeonseok; Shakib Farnaz A.; Liu Kouqi; Liu Bo; Bubach Bailey; Varma Rajender S.; Jang Ho Won; Shokouhimher Mohammadreza; Ostadhassan Mehdi;

  • 作者单位

    Univ North Dakota Dept Petr Engn Grand Forks ND 58202 USA;

    New Jersey Inst Technol Dept Chem &

    Environm Sci Newark NJ 07102 USA;

    Univ North Dakota Dept Petr Engn Grand Forks ND 58202 USA;

    Northeast Petmleum Univ Key Lab Continental Shale Hydrocarbon Accumulat &

    Minist Educ Daqing 163318 Peoples R China;

    Univ North Dakota Dept Petr Engn Grand Forks ND 58202 USA;

    Palacky Univ Reg Ctr Adv Technol &

    Mat Fac Sci Slechtitelu 27 Olomouc 78371 Czech Republic;

    Seoul Natl Univ Res Inst Adv Mat Dept Mat Sci &

    Engn Seoul 08826 South Korea;

    Univ North Dakota Dept Petr Engn Grand Forks ND 58202 USA;

    Northeast Petmleum Univ Key Lab Continental Shale Hydrocarbon Accumulat &

    Minist Educ Daqing 163318 Peoples R China;

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