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Title: | Experimental determination of partial solubility parameters in deep eutectic solvents. |
Authors: | Valerio González, Óscar; profesor guía Otárola-Sepúlveda, Joaquín |
Issue Date: | 2023 |
Publisher: | Universidad de Concepción. |
Abstract: | This study compares the solubility predictions of the Flory-Huggins-HSP (FH-HSP) model with those of openCOSMO-RS and PC-SAFT, for evaluating the screening capabilities of the Hansen solubility parameters (HSP) using the relative energy difference (RED) parameter. Two deep eutectic solvents, thymol + L-menthol (TM) and thymol + cyclohexanone (TC), and their precursors were investigated. The three models performed reasonably well in predicting the solubility of thymol and L-menthol in organic solvents but showed significant deviations in predicting solid solubility in cyclohexanone. For solubility predictions in DES compared to available experimental data, the root- mean-square logarithmic deviation (RMSLD) values obtained with FH-HSP, openCOSMO-RS, and PC-SAFTwere 0.86, 0.27, and 0.93, respectively. Using FH-HSP with HSP obtained from an ideal mixing rule of the parameters of pure compounds resulted in a deviation of 1.13. The screening assessment of the studied DES revealed a 70.4% match rate between the RED parameter and ln𝛾∞ 𝑖, with 6.9% false negatives. Using HSP obtained fromthe ideal mixing rule resulted in similar scores, with a 68.5% match rate and 10.4% false negatives. The results suggest that the HSP theory can aid DES screening processes by identifying promising DES-solute pairs, thus allowing the targeting of more robust methods of computational resources in smaller sets of compounds. |
Description: | Tesis presentada para optar al grado de Magister en Ciencias de la Ingeniería con mención en Ingeniería Química. |
URI: | http://repositorio.udec.cl/jspui/handle/11594/11137 |
Appears in Collections: | Ingeniería Química - Tesis Magister |
Files in This Item:
File | Description | Size | Format | |
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Otárola Sepúlveda_Joaquín Tesis.pdf | 1,81 MB | Adobe PDF | ![]() View/Open |
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