中国物理B ›› 2025, Vol. 34 ›› Issue (8): 88201-088201.doi: 10.1088/1674-1056/adcc85

所属专题： 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. 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
  • 收稿日期:2025-03-01 修回日期:2025-04-08 接受日期:2025-04-15 出版日期:2025-07-17 发布日期:2025-08-05
  • 通讯作者: Min Wu E-mail:wum@zjut.edu.cn
  • 基金资助:
    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).

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. 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
  • Received:2025-03-01 Revised:2025-04-08 Accepted:2025-04-15 Online:2025-07-17 Published:2025-08-05
  • Contact: Min Wu E-mail:wum@zjut.edu.cn
  • Supported by:
    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).

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摘要： 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.

关键词: molecular dynamics, solubility parameter, supercritical CO$_{2}$

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.

Key words: molecular dynamics, solubility parameter, supercritical CO$_{2}$

中图分类号:  (Computational modeling; simulation)

  • 82.20.Wt
82.60.-s (Chemical thermodynamics) 82.30.Rs (Hydrogen bonding, hydrophilic effects)