Flow behavior and crystallization of supercritical carbon dioxide in nanochannels: Insights from molecular dynamics simulations
This work investigates the flow behavior and crystallization of carbon dioxide (CO2) in a metallic nanochannel using coarse-grained molecular dynamics simulations. It is found that a high temperature decreases the flow velocity of CO2, and high-density zones can be formed inside the channel, inducin...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-09-01
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| Series: | Journal of CO2 Utilization |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2212982023001877 |
| _version_ | 1827819213981483008 |
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| author | Ze Liu Huan Chen Zhaijun Lu Shengwen Yin Lichun Bai |
| author_facet | Ze Liu Huan Chen Zhaijun Lu Shengwen Yin Lichun Bai |
| author_sort | Ze Liu |
| collection | DOAJ |
| description | This work investigates the flow behavior and crystallization of carbon dioxide (CO2) in a metallic nanochannel using coarse-grained molecular dynamics simulations. It is found that a high temperature decreases the flow velocity of CO2, and high-density zones can be formed inside the channel, inducing CO2 crystallization by shear flow that is accompanied by a rapid reduction of the potential energy of the system. Most of CO2 beads in the crystals exhibit an FCC structural distribution attributed to its easy-slip nature, while the others have an HCP structure. Moreover, the crystallization can be influenced by both CO2 density and surface roughness of nanochannels. It is demonstrated that a larger CO2 density can enhance the shear flow resistance and thus initiate the crystallization earlier, and surface roughness can extend the crystallization process but with a negligible effect on the equilibrium flow velocity. The above results have implications for designing and optimizing the nanofluidic systems for CO2 transport and storage. |
| first_indexed | 2024-03-12T01:10:52Z |
| format | Article |
| id | doaj.art-8839a156570145db902a576e59014ad8 |
| institution | Directory Open Access Journal |
| issn | 2212-9839 |
| language | English |
| last_indexed | 2024-03-12T01:10:52Z |
| publishDate | 2023-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of CO2 Utilization |
| spelling | doaj.art-8839a156570145db902a576e59014ad82023-09-14T04:53:33ZengElsevierJournal of CO2 Utilization2212-98392023-09-0175102576Flow behavior and crystallization of supercritical carbon dioxide in nanochannels: Insights from molecular dynamics simulationsZe Liu0Huan Chen1Zhaijun Lu2Shengwen Yin3Lichun Bai4Key Laboratory of Traffic Safety on Track (Central South University), Ministry of Education, School of Traffic & Transportation Engineering, Central South University, Changsha 410075, ChinaDepartment of Materials Science and Engineering, City University of Hong Kong, Kowloon 999077, Hong Kong, ChinaKey Laboratory of Traffic Safety on Track (Central South University), Ministry of Education, School of Traffic & Transportation Engineering, Central South University, Changsha 410075, ChinaKey Laboratory of Traffic Safety on Track (Central South University), Ministry of Education, School of Traffic & Transportation Engineering, Central South University, Changsha 410075, ChinaKey Laboratory of Traffic Safety on Track (Central South University), Ministry of Education, School of Traffic & Transportation Engineering, Central South University, Changsha 410075, China; Corresponding author.This work investigates the flow behavior and crystallization of carbon dioxide (CO2) in a metallic nanochannel using coarse-grained molecular dynamics simulations. It is found that a high temperature decreases the flow velocity of CO2, and high-density zones can be formed inside the channel, inducing CO2 crystallization by shear flow that is accompanied by a rapid reduction of the potential energy of the system. Most of CO2 beads in the crystals exhibit an FCC structural distribution attributed to its easy-slip nature, while the others have an HCP structure. Moreover, the crystallization can be influenced by both CO2 density and surface roughness of nanochannels. It is demonstrated that a larger CO2 density can enhance the shear flow resistance and thus initiate the crystallization earlier, and surface roughness can extend the crystallization process but with a negligible effect on the equilibrium flow velocity. The above results have implications for designing and optimizing the nanofluidic systems for CO2 transport and storage.http://www.sciencedirect.com/science/article/pii/S2212982023001877Flow behaviorCrystallizationEquilibrium stateCarbon dioxideMetallic nanochannels |
| spellingShingle | Ze Liu Huan Chen Zhaijun Lu Shengwen Yin Lichun Bai Flow behavior and crystallization of supercritical carbon dioxide in nanochannels: Insights from molecular dynamics simulations Journal of CO2 Utilization Flow behavior Crystallization Equilibrium state Carbon dioxide Metallic nanochannels |
| title | Flow behavior and crystallization of supercritical carbon dioxide in nanochannels: Insights from molecular dynamics simulations |
| title_full | Flow behavior and crystallization of supercritical carbon dioxide in nanochannels: Insights from molecular dynamics simulations |
| title_fullStr | Flow behavior and crystallization of supercritical carbon dioxide in nanochannels: Insights from molecular dynamics simulations |
| title_full_unstemmed | Flow behavior and crystallization of supercritical carbon dioxide in nanochannels: Insights from molecular dynamics simulations |
| title_short | Flow behavior and crystallization of supercritical carbon dioxide in nanochannels: Insights from molecular dynamics simulations |
| title_sort | flow behavior and crystallization of supercritical carbon dioxide in nanochannels insights from molecular dynamics simulations |
| topic | Flow behavior Crystallization Equilibrium state Carbon dioxide Metallic nanochannels |
| url | http://www.sciencedirect.com/science/article/pii/S2212982023001877 |
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