Publicação
Exploring the role of temperature on hydrotropy
| Resumo: | Aqueous solubility can be enhanced through hydrotropy, where an amphiphilic molecule (the hydrotrope) ag-gregates around the solute, boosting its solubility. To understand the impact of temperature on this phenomenon, the solubility of syringic acid was measured in aqueous solutions of different bio-based hydrotropes. Solubility curves were modelled using Gaussian processes, a powerful class of machine learning interpolators. This allowed for a thermodynamic analysis of excess solvation properties that was complemented using the COSMO-RS model. As expected, the absolute solubility of syringic acid increased with temperature. However, at low hydrotrope concentrations, this increase was not driven by interactions in the liquid phase. Thus, the solubility enhancement of syringic acid was found to be independent of temperature. Conversely, at high hydrotrope concentrations, increasing the temperature significantly decreased the solubility enhancement of the solute. These effects were interpreted considering different solubilization mechanisms, namely hydrotropy (low hydrotrope concentrations) and co-solvency (high hydrotrope concentrations). |
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| Autores principais: | Abranches, João Dinis Oliveira |
| Outros Autores: | Soares, Bruna P.; Cordova, Isabella Weber; Benfica, Jordana; Ferreira, Olga; Pinho, Simão; Coutinho, João A.P. |
| Assunto: | Green Chemistry Solvation Hydrotropes Hydrophobic Effect Thermodynamics Machine Learning |
| Ano: | 2025 |
| País: | Portugal |
| Tipo de documento: | artigo |
| Tipo de acesso: | acesso aberto |
| Instituição associada: | Universidade Politécnica de Bragança |
| Idioma: | inglês |
| Origem: | Biblioteca Digital da UPB |
| Resumo: | Aqueous solubility can be enhanced through hydrotropy, where an amphiphilic molecule (the hydrotrope) ag-gregates around the solute, boosting its solubility. To understand the impact of temperature on this phenomenon, the solubility of syringic acid was measured in aqueous solutions of different bio-based hydrotropes. Solubility curves were modelled using Gaussian processes, a powerful class of machine learning interpolators. This allowed for a thermodynamic analysis of excess solvation properties that was complemented using the COSMO-RS model. As expected, the absolute solubility of syringic acid increased with temperature. However, at low hydrotrope concentrations, this increase was not driven by interactions in the liquid phase. Thus, the solubility enhancement of syringic acid was found to be independent of temperature. Conversely, at high hydrotrope concentrations, increasing the temperature significantly decreased the solubility enhancement of the solute. These effects were interpreted considering different solubilization mechanisms, namely hydrotropy (low hydrotrope concentrations) and co-solvency (high hydrotrope concentrations). |
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