乙烷与CO$_2$和水的混合物在ZSM-22中的模拟：极性与氢键的作用
Mixtures of Ethane with CO$_2$ and Water Simulated in ZSM-22: The Role of Polarity and Hydrogen Bonding
AI总结：
本研究模拟ZSM-22中乙烷、CO$_2$和水的扩散，发现CO$_2$对乙烷影响小，而水通过分子桥减缓乙烷扩散，氢键和极性起关键作用。
摘要：
解析沸石中限域效应与分子间相互作用之间的相互作用，对于理解受限分子的多种扩散行为至关重要。近期研究探索了水和CO$_2$对纳米多孔材料中烃类动力学的影响。然而，这些研究中所使用的不同纳米多孔材料使得对CO$_2$和水对烃类影响的比较分析复杂化，因此有必要在相同的限域介质和一致的孔径条件下进行全面的研究。在本研究中，我们考察了乙烷、CO$_2$和水在ZSM-22分子筛中的扩散。此外，我们通过研究乙烷-水和乙烷-CO$_2$混合物，考察了水合作用和CO$_2$对乙烷扩散的影响。结果表明，混合物中CO$_2$的平动运动增强，而CO$_2$对乙烷扩散的影响极小。相比之下，水通过跨越孔道形成分子桥而减缓了乙烷的扩散。乙烷则阻碍了水分子的平动动力学。研究发现，水中的氢键以及流体的分子极性在决定一种物种的存在对另一种物种运动的影响方面起着重要作用。ZSM-22中流体分子的旋转在纯态和混合物中均表现出两个时间尺度。短时快速旋转由转动惯量决定，而长时旋转则受流体分子与沸石原子之间相互作用的影响。对于水而言，氢键阻碍了旋转并抑制了完全旋转。
英文摘要：
Deciphering the interplay between confinement effects and intermolecular interactions in zeolites is crucial for understanding diverse diffusion behaviors of confined molecules. Recent studies explored the impact of water and CO$_2$ on hydrocarbon dynamics in nanoporous materials. However, differing nanoporous materials, as used in these studies complicate the comparative analysis of CO$_2$ and water effects on hydrocarbons, necessitating a comprehensive investigation with identical confining media and consistent pore diameters. In this study, we investigate the diffusion of ethane, CO$_2$, and water in ZSM-22 molecular sieves. Additionally, we examine the effect of hydration and CO$_2$ on ethane diffusion through the study of ethane-water and ethane-CO$_2$ mixtures. Results indicate enhanced translational motions of CO$_2$ in mixtures, while CO$_2$ minimally affects ethane diffusion. In contrast, water is found to slow down the diffusion of ethane by making molecular bridges across the pores. Ethane hampers the translational dynamics of water molecules. Hydrogen bonding in water and the molecular polarity of the fluids are found to play an important role in determining the effects of the presence of one species on the motion of the other. Rotation of the fluid molecules in ZSM-22 is found to occur at two-time scales in both pure state as well as in fluid mixtures. While the short-time fast rotation is determined by the moment of inertia, the long-time rotation is affected by the interaction between fluid molecules and the zeolite atoms. In the case of water, hydrogen bonding hinders rotation and inhibits complete rotation.
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