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| Format: | Preprint |
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2024
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| Online Access: | https://arxiv.org/abs/2402.04288 |
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| _version_ | 1866916471475535872 |
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| author | Kummali, Mohammed Musthafa Cole, David Gautam, Siddharth |
| author_facet | Kummali, Mohammed Musthafa Cole, David Gautam, Siddharth |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_04288 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Mixtures of Ethane with CO$_2$ and Water Simulated in ZSM-22: The Role of Polarity and Hydrogen Bonding Kummali, Mohammed Musthafa Cole, David Gautam, Siddharth Chemical Physics Materials Science 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. |
| title | Mixtures of Ethane with CO$_2$ and Water Simulated in ZSM-22: The Role of Polarity and Hydrogen Bonding |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2402.04288 |