Calculation of Solid Solubility of Complex Molecules in Supercritical Carbon Dioxide using a Solution Model Approach

Abstract

Solid solubility of complex molecules in supercritical carbon dioxide was calculated using a solution model approach. These solutes include the biological compounds of antioxidants, steroids, vitamins, and heavy aromatics. The modified AD (m-AD) activity coefficient model proposed in our previous study [Cheng, J.S., Tang, M. and Chen, Y.P. "Correlation and comparison of the infinite dilution activity coefficient on aqueous mixtures from a modified excess free energy model" Fluid Phase Equilib. (2002) Submitted for publication] coupled with the Flory-Huggins equation was employed. The molar volume of the solutes in the supercritical phase and the solid -fluid interaction parameter were optimally fitted for each solid component. Satisfactory results were obtained from the m-AD model with three or four parameters. The overall accuracy in this study is comparably good to that from the conventional equation of state method or the semi-empirical correlation equation. This result suggests a feasible high-pressure solid solubility calculation with the application of a theoretically based solution model.

Measurement and Correlation of 1,4-Naphthoquinone and of Plumbagin Solubilities in Supercritical Carbon Dioxide

“…This probably occurred because of the different (and inaccurate) critical and thermophysical properties that were employed in those works. Other models that were attempted to correlate the solubility of 1,4-naphthoquinone in scCO 2 included: a simplified cluster solvation model with three adjustable parameters (AARD values of 8.37 %), 49 a modified activity coefficient model coupled with the FloryÀHuggins equation with three and four adjustable parameters (AARD values of 13.43 % and 5.31 %, respectively) 50 and a regular solution model with the FloryÀHuggins equation with one or two adjustable parameters (AARD values of 21.7 % and 12.7 %, respectively). 51 These literature 1,4-naphthoquinone solubility correlation results (which were obtained by the same PR-EOS model or by other models, using two or more than two adjustable parameters), also confirmed the good PR-EOS data correlation that were obtained in the present work since lower or similar deviations were achieved.…”

Decontamination of hazardous substances from solid matrices and liquids using supercritical fluids extraction: A review

“…Many other different types of models based on thermodynamic, molecular simulation, and solution approach have been presented by several researchers in the interest of correlating the solubilities of hazardous substances in supercritical conditions, for example, Lennard-Jones chain (PLJC) equation of state [63], solution model approach [64], simplified cluster solvation model [65], SAFT equation of state [66], Monte Carlo simulation [67][68][69][70], wavelet neural network [71] and theory of dilute solution [72].…”

Amoxicillin Solubility and Supercritical Carbon Dioxide

“…Supercritical-based technologies have widely used in the past 20 years in particular for particle engineering, treatment, and purification of pharmaceuticals. − The greatest benefits of using supercritical fluids instead of traditional processes are a few environmental related problems and a low level of product contamination and that easy recovery of the solvent leads to a small amount of solvent losses. Among the different candidates for supercritical solvents, carbon dioxide is the most favorable one due its mild critical conditions and other beneficial features especially being environmentally friendly. ,, …”