Effect of Pore Connectivity on the Behavior of Fluids Confined in Sub-Nanometer Pores: Ethane and CO<sub>2</sub> Confined in ZSM-22
The behavior of fluids under nano-confinement varies from that in bulk due to an interplay of several factors including pore connectivity. In this work, we use molecular dynamics simulations to study the behavior of two fluids—ethane and CO<sub>2</sub> confined in ZSM-22, a zeolite with...
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MDPI AG
2021-02-01
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| Series: | Membranes |
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| Online Access: | https://www.mdpi.com/2077-0375/11/2/113 |
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| author | Mohammed Musthafa Kummali David Cole Siddharth Gautam |
| author_facet | Mohammed Musthafa Kummali David Cole Siddharth Gautam |
| author_sort | Mohammed Musthafa Kummali |
| collection | DOAJ |
| description | The behavior of fluids under nano-confinement varies from that in bulk due to an interplay of several factors including pore connectivity. In this work, we use molecular dynamics simulations to study the behavior of two fluids—ethane and CO<sub>2</sub> confined in ZSM-22, a zeolite with channel-like pores of diameter 0.55 nm isolated from each other. By comparing the behavior of the two fluids in ZSM-22 with that reported earlier in ZSM-5, a zeolite with pores of similar shape and size connected to each other via sinusoidal pores running perpendicular to them, we reveal the important role of pore connectivity. Further, by artificially imposing pore connectivity in ZSM-22 via inserting a 2-dimensional slab-like inter-crystalline space of thickness 0.5 nm, we also studied the effect of the dimensionality and geometry of pore connectivity. While the translational motion of both ethane and CO<sub>2</sub> in ZSM-22 is suppressed as a result of connecting the pores by perpendicular quasi-one-dimensional pores of similar dimensions, the effect of connecting the pores by inserting the inter-crystalline space is different on the translational motion of the two fluids. For ethane, pores connected via inter-crystalline space facilitate translational motion but suppress rotational motion, whereas in the case of CO<sub>2</sub>, both types of motion are suppressed by pore connection due to the strong interaction of CO<sub>2</sub> with the surface of the substrate. |
| first_indexed | 2024-03-09T05:28:24Z |
| format | Article |
| id | doaj.art-7cc163b1f7d048d1a00dfbb3f88f96d5 |
| institution | Directory Open Access Journal |
| issn | 2077-0375 |
| language | English |
| last_indexed | 2024-03-09T05:28:24Z |
| publishDate | 2021-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Membranes |
| spelling | doaj.art-7cc163b1f7d048d1a00dfbb3f88f96d52023-12-03T12:34:43ZengMDPI AGMembranes2077-03752021-02-0111211310.3390/membranes11020113Effect of Pore Connectivity on the Behavior of Fluids Confined in Sub-Nanometer Pores: Ethane and CO<sub>2</sub> Confined in ZSM-22Mohammed Musthafa Kummali0David Cole1Siddharth Gautam2Department of Physics, The New College (Autonomous), 147 Peters Road, Chennai 600014, IndiaSchool of Earth Sciences, The Ohio State University, 125 South Oval Mall, Columbus, OH 43210, USASchool of Earth Sciences, The Ohio State University, 125 South Oval Mall, Columbus, OH 43210, USAThe behavior of fluids under nano-confinement varies from that in bulk due to an interplay of several factors including pore connectivity. In this work, we use molecular dynamics simulations to study the behavior of two fluids—ethane and CO<sub>2</sub> confined in ZSM-22, a zeolite with channel-like pores of diameter 0.55 nm isolated from each other. By comparing the behavior of the two fluids in ZSM-22 with that reported earlier in ZSM-5, a zeolite with pores of similar shape and size connected to each other via sinusoidal pores running perpendicular to them, we reveal the important role of pore connectivity. Further, by artificially imposing pore connectivity in ZSM-22 via inserting a 2-dimensional slab-like inter-crystalline space of thickness 0.5 nm, we also studied the effect of the dimensionality and geometry of pore connectivity. While the translational motion of both ethane and CO<sub>2</sub> in ZSM-22 is suppressed as a result of connecting the pores by perpendicular quasi-one-dimensional pores of similar dimensions, the effect of connecting the pores by inserting the inter-crystalline space is different on the translational motion of the two fluids. For ethane, pores connected via inter-crystalline space facilitate translational motion but suppress rotational motion, whereas in the case of CO<sub>2</sub>, both types of motion are suppressed by pore connection due to the strong interaction of CO<sub>2</sub> with the surface of the substrate.https://www.mdpi.com/2077-0375/11/2/113CO<sub>2</sub>ethanezeolitesMD simulationspore connectivity |
| spellingShingle | Mohammed Musthafa Kummali David Cole Siddharth Gautam Effect of Pore Connectivity on the Behavior of Fluids Confined in Sub-Nanometer Pores: Ethane and CO<sub>2</sub> Confined in ZSM-22 Membranes CO<sub>2</sub> ethane zeolites MD simulations pore connectivity |
| title | Effect of Pore Connectivity on the Behavior of Fluids Confined in Sub-Nanometer Pores: Ethane and CO<sub>2</sub> Confined in ZSM-22 |
| title_full | Effect of Pore Connectivity on the Behavior of Fluids Confined in Sub-Nanometer Pores: Ethane and CO<sub>2</sub> Confined in ZSM-22 |
| title_fullStr | Effect of Pore Connectivity on the Behavior of Fluids Confined in Sub-Nanometer Pores: Ethane and CO<sub>2</sub> Confined in ZSM-22 |
| title_full_unstemmed | Effect of Pore Connectivity on the Behavior of Fluids Confined in Sub-Nanometer Pores: Ethane and CO<sub>2</sub> Confined in ZSM-22 |
| title_short | Effect of Pore Connectivity on the Behavior of Fluids Confined in Sub-Nanometer Pores: Ethane and CO<sub>2</sub> Confined in ZSM-22 |
| title_sort | effect of pore connectivity on the behavior of fluids confined in sub nanometer pores ethane and co sub 2 sub confined in zsm 22 |
| topic | CO<sub>2</sub> ethane zeolites MD simulations pore connectivity |
| url | https://www.mdpi.com/2077-0375/11/2/113 |
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