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Effect of external pressure on the release of methane through MFI zeolite nanochannels

机译：外部压力对通过MFI沸石纳米甲烷释放的影响

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摘要

In this work, the effects of external pressure on the release of methane through zeolite nanochannels are studied through molecular dynamics (MD) simulations. The release percentage of methane under three types of pressure loadings with various strengths and frequencies are obtained. Specifically, constant, sawtooth-shaped, and sinusoidal pressures are examined. As the pressure strength is increased, it is found that the release percentage first decreases and then increases significantly before finally approaching a constant. At sufficiently high pressures, the release percentage of methane under constant external pressure is about 65%, while it reaches over 90% for sawtooth-shaped and sinusoidal pressures. The loading frequency for periodic external pressures appears to be unimportant compared with the effect of the pressure strength. Theoretical predictions of the release percentage are made on the basis of the kinetic energy of methane molecules and the energy barrier inside the nanochannels, which are in good agreement with MD simulations.
机译：在这项工作中，通过分子动力学（MD）模拟研究了通过沸石纳米通过沸石纳米释放对甲烷释放的影响。获得了三种类型的压力载荷的甲烷的释放百分比，具有各种强度和频率。具体地，检查恒定，锯齿状和正弦压力。随着压力强度的增加，发现释放百分比首先降低，然后在最终接近恒定之前显着增加。在足够高的压力下，含有恒定外部压力下的甲烷的释放百分比为约65％，而锯齿状和正弦压力的达到90％以上。与压力强度的影响相比，周期性外部压力的装载频率似乎是不重要的。释放百分比的理论预测是基于甲烷分子的动能和纳米纳米内部的能量屏障的基础上进行，这与MD模拟良好。

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  • 来源
    《RSC Advances》 |2020年第61期|共8页
  • 作者

    Cheng Xu; Li Zhigang; He Ya-Ling;

  • 作者单位

    Hong Kong Univ Sci &

    Technol Dept Mech &

    Aerosp Engn Kowloon Clear Water Bay Hong Kong Peoples R China;

    Hong Kong Univ Sci &

    Technol Dept Mech &

    Aerosp Engn Kowloon Clear Water Bay Hong Kong Peoples R China;

    Xi An Jiao Tong Univ Sch Energy &

    Power Engn Key Lab Thermofluid Sci &

    Engn MOE Xian 710049 Shaanxi Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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