A study on the predictive capability of the SAFT-VR equation of state for solubility of solids in supercritical CO2 |
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| Affiliation: | 1. Yonsei Institute of Pharmaceutical Sciences, Yonsei University, 162-1, Songdo-dong, Yeonsu-gu, Incheon 406-840, Republic of Korea;2. College of Pharmacy, Chungnam National University, 220 Gung-dong, Yuseong-gu, Daejeon 305-764, Republic of Korea;3. College of Pharmacy, Yonsei University, 162-1 Songdo-dong, Yeonsu-gu, Incheon 406-840, Republic of Korea;1. Department of Chemical and Environmental Engineering, Universidad Técnica Federico Santa María, Av. Vicuña Mackenna 3939, San Joaquín, Santiago, Chile;2. Department of Chemical and Bioprocess Engineering, Pontificia Universidad Católica de Chile, Avda. Vicuña Mackenna 4860, Macul, Santiago, Chile;3. ASIS-UC Interdisciplinary Research Program on Tasty and Healthy Foods, UC, Santiago, Chile;1. Center for Energy Resources Engineering (CERE), Department of Chemical and Biochemical Engineering, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark;2. Center for Energy Resources Engineering (CERE), Department of Chemistry, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark;1. The Petroleum Institute, Chemical Engineering Department, P.O.Box 2533, Abu Dhabi, UAE;2. Eindhoven University of Technology, Department of Chemical Engineering and Chemistry, Separation Technology Group, Den Dolech 2, 5612 AZ Eindhoven, Netherlands;1. College of Pharmacy, State Key Laboratory of Medicinal Chemical Biology and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin 300071, PR China;2. School of Chemistry and Chemical Engineering & Technology, Tianjin University of Technology, Tianjin 300384, PR China |
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| Abstract: | In this study, a version of the SAFT-VR equation of state based on the Yukawa potential is used for modeling the solubility of diverse organic compounds, mostly drugs, in supercritical carbon dioxide. Prior to any calculations, the SAFT parameters of pure CO2 were obtained by correlating the vapor–liquid equilibrium data within the range of 220–300 K. The validity of these parameters was examined by applying them in prediction of the compressibility factor and density in wide temperature and pressure ranges. Due to dependence of the rest of the calculations on the sublimation pressure and lack of its experimental values for most of the solids, it was estimated through two main approaches: application of a group contribution method prior to correlating the solubility data, and calculating it in relation with temperature while correlating the solubility data. For each compound, the first isothermal set of the available experimental data was used for correlation and the rest were predicted. Adopting the same procedure for three empirical models and comparing the resulting deviation percents validated the superiority and high capability of this equation of state in correlating and particularly predicting the solubility in supercritical region. The predicted densities were also in very good agreement with the available experimental values. |
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| Keywords: | SAFT-VR Supercritical carbon dioxide Solubility Density Sublimation pressure |
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