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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Adsorption Behaviors and Phase Equilibria for Clathrate Hydrates of Sulfur- and Nitrogen-Containing Small Molecules
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Adsorption Behaviors and Phase Equilibria for Clathrate Hydrates of Sulfur- and Nitrogen-Containing Small Molecules

机译：含硫和氮的小分子包合物水合物的吸附行为和相平衡

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摘要

In order to understand the role for different components of flue gases in the replacement of CH4 from natural gas hydrates, in this work, the cage occupancies of SO2, H2S, N2O, NO, and CS2 gases in the structure I (sI) and structure II (sII) hydrates have been investigated by grand canonical Monte Carlo + molecular dynamics simulations. The results show that SO2 and N2O molecules prefer to occupy the large cages (LCs) of sI and sII hydrates, and H2S and NO molecules almost have no preference to cage types, whereas the CS2 molecule can only enter the LCs of the sII hydrate. The adsorption isotherms are used to predict the gas hydrate phase equilibria by statistical thermodynamics, which are in good agreement with the experimental measurements. The dissociation pressures of these clathrate hydrates at given temperatures are in the order: NO N2O H2S SO2. Moreover, it is found that the SO2, H2S, N2O, and even CS2 gases have the ability to replace the CH4 gas from natural gas hydrates. Results from this study suggest that some components in flue gases may assist in the displacement of CH4. This implies that it is probably not necessary to remove all impurities in flue gases when performing replacement of CH4 gas in natural gas hydrates with the CO2 gas.
机译：为了了解烟道气中的不同部件在替代天然气水合物中的烟气中的不同部件，在这项工作中，结构I（Si）和结构中的SO2，H 2 S，N 2 O，NO和CS2气体的笼占用通过Grand Canonical Monte Carlo +分子动力学模拟研究了II（SII）水合物。结果表明，SO2和N2O分子较倾向于占据Si和SiI水合物的大型笼（LCS），H 2 S和H2S，没有分子几乎不偏好笼类型，而CS2分子只能进入SiI水合物的LCS。吸附等温物用于通过统计热力学预测气体水合物相平衡，这与实验测量很好。在给定温度下，这些包合物水合物的解离压力有序：NO＆GT; n2o＆ H2S＆ SO2。此外，发现SO2，H 2 S，N 2 O，甚至CS2气体能够能够取代来自天然气水合物的CH 4气体。本研究结果表明，烟道气中的一些组件可以有助于CH4的位移。这意味着当在用CO 2气体中的天然气水合物中进行CH4气体时，可能没有必要去除烟气中的所有杂质。

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    Qiu Nianxiang; Bai Xiaojing; Xu Jiaqi; Sun Ningru; Francisco Joseph S.; Yang Minghui; Huang Qing; Du Shiyu;

  • 作者单位

    Chinese Acad Sci Ningbo Inst Mat Technol &

    Engn Engn Lab Nucl Energy Mat Ningbo 315201 Zhejiang Peoples R China;

    Chinese Acad Sci Ningbo Inst Mat Technol &

    Engn Engn Lab Nucl Energy Mat Ningbo 315201 Zhejiang Peoples R China;

    Chinese Acad Sci Ningbo Inst Mat Technol &

    Engn Engn Lab Nucl Energy Mat Ningbo 315201 Zhejiang Peoples R China;

    Chinese Acad Sci Ningbo Inst Mat Technol &

    Engn Engn Lab Nucl Energy Mat Ningbo 315201 Zhejiang Peoples R China;

    Purdue Univ Dept Chem W Lafayette IN 47906 USA;

    Chinese Acad Sci Ningbo Inst Mat Technol &

    Engn Ningbo 315201 Zhejiang Peoples R China;

    Chinese Acad Sci Ningbo Inst Mat Technol &

    Engn Engn Lab Nucl Energy Mat Ningbo 315201 Zhejiang Peoples R China;

    Chinese Acad Sci Ningbo Inst Mat Technol &

    Engn Engn Lab Nucl Energy Mat Ningbo 315201 Zhejiang Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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