Solubility parameters of supercritical CO <sub>2</sub> and CO <sub>2</sub> +H <sub>2</sub> O fluids: A molecular dynamics study
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.
Authors
- Min Wu (ORCID: https://orcid.org/0000-0003-0550-5801)
- Junliang Wang (ORCID: https://orcid.org/0000-0002-8078-8090)
- Jiawen Fang (ORCID: https://orcid.org/0000-0002-1118-7689)
Institutions
- Zhejiang University of Science and Technology (CN)
- Shaoxing University (CN)
- Hangzhou Academy of Agricultural Sciences (CN)
- Zhejiang University of Technology (CN)
Publication Details
- Journal
- Chinese Physics B
- Published
- 2025-04-14
- DOI
- https://doi.org/10.1088/1674-1056/adcc85
- Primary Topic
- Phase Equilibria and Thermodynamics
- Type
- article
- Field-Weighted Citation Impact
- 0.00