Thermodynamic properties of supercritical carbon dioxide using molecular dynamics simulation
Supercritical carbon dioxide (scCO2) is widely used in various industrial and energy systems, exerting profound influences on the operational efficiencies of these devices through changing their physical properties. Molecular dynamics (MD) simulation is a powerful tool to calculate the thermodynamic...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-07-01
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| Series: | Next Energy |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949821X25000274 |
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| author | Chenyang Sun Chaofeng Hou Lin Chen Wenke Zhao Yaning Zhang |
| author_facet | Chenyang Sun Chaofeng Hou Lin Chen Wenke Zhao Yaning Zhang |
| author_sort | Chenyang Sun |
| collection | DOAJ |
| description | Supercritical carbon dioxide (scCO2) is widely used in various industrial and energy systems, exerting profound influences on the operational efficiencies of these devices through changing their physical properties. Molecular dynamics (MD) simulation is a powerful tool to calculate the thermodynamic properties and larger simulation scales are essential for scCO2 characterized by significant local inhomogeneities. In this study, large-scale MD simulation was used to obtain the thermodynamics properties including density, isobaric heat capacity, isochoric heat capacity, volume expansion coefficient, isothermal compression coefficient, and Joule–Thomson coefficient of scCO2 at temperatures of 300–900 K and pressures of 7.3773–20 MPa, with average relative errors of 3.76%, 3.93%, 3.11%, 5.76%, 7.07%, and 14.24%, respectively. The corresponding Widom lines of these thermodynamic properties were obtained, and they formed an approximately fan-shaped area called “Widom line region.” The expressions of the Widom lines were fitted with R2 of above 97.48%, well guiding the operation of scCO2 systems. |
| format | Article |
| id | doaj-art-b88342c330fb4df48a2dcea603b1e1c9 |
| institution | DOAJ |
| issn | 2949-821X |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Next Energy |
| spelling | doaj-art-b88342c330fb4df48a2dcea603b1e1c92025-08-20T02:49:23ZengElsevierNext Energy2949-821X2025-07-01810026410.1016/j.nxener.2025.100264Thermodynamic properties of supercritical carbon dioxide using molecular dynamics simulationChenyang Sun0Chaofeng Hou1Lin Chen2Wenke Zhao3Yaning Zhang4School of Energy Science and Engineering, Harbin Institute of Technology (HIT), Harbin 150001, ChinaState Key Laboratory of Mesoscience and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China; School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing 100049, ChinaInstitute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing 100190, ChinaSchool of Energy Science and Engineering, Harbin Institute of Technology (HIT), Harbin 150001, ChinaSchool of Energy Science and Engineering, Harbin Institute of Technology (HIT), Harbin 150001, China; Corresponding author.Supercritical carbon dioxide (scCO2) is widely used in various industrial and energy systems, exerting profound influences on the operational efficiencies of these devices through changing their physical properties. Molecular dynamics (MD) simulation is a powerful tool to calculate the thermodynamic properties and larger simulation scales are essential for scCO2 characterized by significant local inhomogeneities. In this study, large-scale MD simulation was used to obtain the thermodynamics properties including density, isobaric heat capacity, isochoric heat capacity, volume expansion coefficient, isothermal compression coefficient, and Joule–Thomson coefficient of scCO2 at temperatures of 300–900 K and pressures of 7.3773–20 MPa, with average relative errors of 3.76%, 3.93%, 3.11%, 5.76%, 7.07%, and 14.24%, respectively. The corresponding Widom lines of these thermodynamic properties were obtained, and they formed an approximately fan-shaped area called “Widom line region.” The expressions of the Widom lines were fitted with R2 of above 97.48%, well guiding the operation of scCO2 systems.http://www.sciencedirect.com/science/article/pii/S2949821X25000274Supercritical carbon dioxideMolecular dynamics simulationThermodynamic propertyWidom line |
| spellingShingle | Chenyang Sun Chaofeng Hou Lin Chen Wenke Zhao Yaning Zhang Thermodynamic properties of supercritical carbon dioxide using molecular dynamics simulation Next Energy Supercritical carbon dioxide Molecular dynamics simulation Thermodynamic property Widom line |
| title | Thermodynamic properties of supercritical carbon dioxide using molecular dynamics simulation |
| title_full | Thermodynamic properties of supercritical carbon dioxide using molecular dynamics simulation |
| title_fullStr | Thermodynamic properties of supercritical carbon dioxide using molecular dynamics simulation |
| title_full_unstemmed | Thermodynamic properties of supercritical carbon dioxide using molecular dynamics simulation |
| title_short | Thermodynamic properties of supercritical carbon dioxide using molecular dynamics simulation |
| title_sort | thermodynamic properties of supercritical carbon dioxide using molecular dynamics simulation |
| topic | Supercritical carbon dioxide Molecular dynamics simulation Thermodynamic property Widom line |
| url | http://www.sciencedirect.com/science/article/pii/S2949821X25000274 |
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