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Effect of guests on the adsorption interaction between a hydrate cage and guests

机译：客人对水合笼和客人的吸附相互作用的影响

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摘要

The adsorption interaction between a water cage and a guest molecule, shown by the potential of mean force (PMF), is key to understanding hydrate formation mechanisms. In this work, we performed a series of PMF calculations to investigate how the guests affect adsorption interactions. We considered spherical guests for five species of inert gases (He, Ne, Ar, Kr, and Xe), and non-spherical guests for carbon dioxide, hydrogen, hydrogen sulfide, ethane, and propane. The results show that the location of the first well of PMF mainly depends on the guest size (i.e., the kinetic diameter of the guest) rather than the guest structure; and the activation energy (the free energy difference between the first well and the first barrier) mainly depends on the water-guest cross interaction and the size of the adsorption face. An empirical criterion is suggested to distinguish the adsorption face (d(ring)/d(guest) < 1.72) and cage hole (d(ring)/d(guest) > 1.72) for a specific guest molecule, where d(ring) is the diameter of the circumcircle of a water ring in a cage and d(guest) is the kinetic diameter of the guest. Additionally, some interesting phenomena are observed. For example, CO2 has the smallest activation energy and a predominant orientation near the adsorption face. H2S and Kr have almost the same cage-guest adsorption interaction owing to their similar size. C3H8 has the largest distance for the first barrier of PMF so as to require the smallest critical concentration to trigger hydrate nucleation according to the cage adsorption hypothesis. The present observations are very helpful to understand hydrate formation mechanisms.
机译：通过平均力（PMF）的电位显示水笼和客体分子之间的吸附相互作用是了解水合物形成机制的关键。在这项工作中，我们执行了一系列PMF计算，以研究客人如何影响吸附相互作用。我们考虑了五种惰性气体（He，Ne，Ar，Kr和Xe）的球形客人，以及用于二氧化碳，氢气，硫化氢，乙烷和丙烷的非球形客人。结果表明，PMF第一孔的位置主要取决于客人大小（即客体的动力学直径）而不是客人结构;并且激活能量（第一孔和第一屏障之间的自由能差）主要取决于水 - 客剂交叉相互作用和吸附面的尺寸。建议对特定客体分子的吸附面（D（环）/ D（givest）<1.72）和笼孔（D（环）/ d（guest）> 1.72）区分吸附面（d（环）/ d（givest）> 1.72），其中d（环）是笼子里的水环的矩阵的直径是客人的动力学直径。此外，观察到一些有趣的现象。例如，CO2具有最小的激活能量和吸附面附近的主要取向。由于其相似的大小，H2S和KR几乎具有几乎相同的笼子吸附互动。 C3H8对PMF的第一屏障具有最大距离，以便根据笼吸附假设要求最小的临界集中触发水合物成核。本观察结果非常有助于了解水合物形成机制。

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  • 来源
    《RSC Advances》 |2016年第108期|共10页
  • 作者

    Liu Chanjuan; Zhang Zhengcai; Guo Guang-Jun;

  • 作者单位

    Chinese Acad Sci Inst Geol &

    Geophys Key Lab Earth &

    Planetary Phys Beijing 100029 Peoples R China;

    Chinese Acad Sci Inst Geol &

    Geophys Key Lab Earth &

    Planetary Phys Beijing 100029 Peoples R China;

    Chinese Acad Sci Inst Geol &

    Geophys Key Lab Earth &

    Planetary Phys Beijing 100029 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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