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Special Issue:
SPECIAL TOPIC — Structures and properties of materials under high pressure
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| SPECIAL TOPIC — Structures and properties of materials under high pressure |
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Solubility parameters of supercritical CO2 and CO2+H2O fluids: A molecular dynamics study |
| Junliang Wang(王军良)1,2, Jiaqing Fang(方佳清)1, Ting Wu(吴婷)3, Quanyuan Wang(王泉源)4, Zhiyan Pan(潘志彦)1,2, Mian Hu(胡沔)1,2, and Min Wu(吴旻)2,5,† |
1 College of Environmental Science and Engineering, Zhejiang University of Technology, Hangzhou 310014, China;
2 Shaoxing Research Institute, Zhejiang University of Technology, Shaoxing 312000, China;
3 Zhejiang Huanneng Environmental Technology Co., Ltd., Hangzhou 310012, China;
4 Hangzhou Academy of Environmental Protection, Hangzhou 310032, China;
5 College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou 310014, China |
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Abstract Understanding the solubility of supercritical CO$_{2}$ and its mixtures with other fluids at various temperatures and pressures conditions is critical for their applications, such as extraction processes, material design, and carbon capture. In the present study, the solubility parameters of supercritical CO$_{2}$, H$_{2}$O, and their mixtures were calculated by molecular dynamics simulations. The results show that the solubility parameters decrease with increasing temperature and increase with increasing pressure and are linearly proportional to the density. Furthermore, the intermolecular interactions, including the hydrogen bonds, significantly affect the solubility parameter of the CO$_{2}$-H$_{2}$O system.
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Received: 01 March 2025
Revised: 08 April 2025
Accepted manuscript online: 15 April 2025
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PACS:
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82.20.Wt
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(Computational modeling; simulation)
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82.60.-s
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(Chemical thermodynamics)
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82.30.Rs
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(Hydrogen bonding, hydrophilic effects)
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| Fund: This work was supported by the National Key Research and Development Program of China (Grant No. 2019YFE0117200) and the National Natural Science Foundation of China (Grant No. 41977304). |
Corresponding Authors:
Min Wu
E-mail: wum@zjut.edu.cn
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Cite this article:
Junliang Wang(王军良), Jiaqing Fang(方佳清), Ting Wu(吴婷), Quanyuan Wang(王泉源), Zhiyan Pan(潘志彦), Mian Hu(胡沔), and Min Wu(吴旻) Solubility parameters of supercritical CO2 and CO2+H2O fluids: A molecular dynamics study 2025 Chin. Phys. B 34 088201
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