Experimental determination of partial solubility parameters in deep eutectic solvents.
| dc.contributor.advisor | Valerio González, Óscar | es |
| dc.contributor.author | Otárola-Sepúlveda, Joaquín | es |
| dc.date.accessioned | 2023-08-03T15:42:33Z | |
| dc.date.accessioned | 2024-08-28T20:17:40Z | |
| dc.date.available | 2023-08-03T15:42:33Z | |
| dc.date.available | 2024-08-28T20:17:40Z | |
| dc.date.issued | 2023 | |
| dc.description | Tesis presentada para optar al grado de Magíster en Ciencias de la Ingeniería con mención en Ingeniería Química. | es |
| dc.description.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. | en |
| dc.description.campus | Concepción | es |
| dc.description.departamento | Departamento de Ingeniería Química | es |
| dc.description.facultad | Facultad de Ingeniería | es |
| dc.identifier.uri | https://repositorio.udec.cl/handle/11594/11137 | |
| dc.language.iso | en | en |
| dc.publisher | Universidad de Concepción | es |
| dc.rights | CC BY-NC-ND 4.0 DEED Attribution-NonCommercial-NoDerivs 4.0 International | en |
| dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
| dc.title | Experimental determination of partial solubility parameters in deep eutectic solvents. | es |
| dc.type | Tesis | es |