Molecular Modelling and Prediction of the Physicochemical Properties of Polyols in Aqueous Solution
Roquette is a producer of plant-based ingredients. Modelling, simulation, and predictive thermodynamic models are the tools that allow for the characterization of the physicochemical properties of material flows in order to optimize and control their industrial processes. These involve aqueous mixtu...
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| Format: | Article |
| Language: | English |
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EDP Sciences
2025-01-01
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| Series: | MATEC Web of Conferences |
| Online Access: | https://www.matec-conferences.org/articles/matecconf/pdf/2025/01/matecconf_sfgp2024_04003.pdf |
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| author | Fontenele Maria Dumouilla Vincent Boit Baptiste Dussap Claude-Gilles |
| author_facet | Fontenele Maria Dumouilla Vincent Boit Baptiste Dussap Claude-Gilles |
| author_sort | Fontenele Maria |
| collection | DOAJ |
| description | Roquette is a producer of plant-based ingredients. Modelling, simulation, and predictive thermodynamic models are the tools that allow for the characterization of the physicochemical properties of material flows in order to optimize and control their industrial processes. These involve aqueous mixtures of polyols with a high dry matter content. Mannitol and sorbitol are diastereoisomers that have almost identical chemical structures but very different physicochemical properties: for example, the solubility of sorbitol in water is 2.5 kg/kg of water, while mannitol has a solubility of 0.25 kg/kg of water at 25°C. Therefore, predicting liquid-solid equilibrium properties in this case requires sophisticated solution models that cannot be based solely on the contributions of chemical groups, given that the constituent chemical groups of mannitol and sorbitol are the same. Recognizing the importance of solvation phenomena in polyols, the GePEB team at the Institut Pascal has developed the COSMO-UCA model, which has the structural advantage of using quantum mechanics tools to predict formation and phase equilibrium properties. In this work, molecular dynamics simulations are used to elucidate the behaviour of polyols in aqueous solution. Specifically, simulations are applied for evaluating essential parameters such as radial distribution functions and hydrogen bond autocorrelation functions. The results highlight a fundamental contrast: sorbitol and mannitol exhibit disparate hydrogen bond lifetimes, with differing hydrogen bond durations. In addition to these analyses, the solubilities of sorbitol and mannitol in water as function of temperature using the COSMO-UCA model are estimated, providing a comprehensive view of polyol-water interactions. |
| format | Article |
| id | doaj-art-73dd5fde0bfb4799a2a45d83a42eafea |
| institution | DOAJ |
| issn | 2261-236X |
| language | English |
| publishDate | 2025-01-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | MATEC Web of Conferences |
| spelling | doaj-art-73dd5fde0bfb4799a2a45d83a42eafea2025-08-20T03:02:10ZengEDP SciencesMATEC Web of Conferences2261-236X2025-01-014070400310.1051/matecconf/202540704003matecconf_sfgp2024_04003Molecular Modelling and Prediction of the Physicochemical Properties of Polyols in Aqueous SolutionFontenele Maria0Dumouilla Vincent1Boit Baptiste2Dussap Claude-Gilles3Institut Pascal, Université Clermont Auvergne, CNRS, Clermont Auvergne INPRoquette Frères, Carbohydrate & Advanced Process TechnologiesRoquette Frères, Carbohydrate & Advanced Process TechnologiesInstitut Pascal, Université Clermont Auvergne, CNRS, Clermont Auvergne INPRoquette is a producer of plant-based ingredients. Modelling, simulation, and predictive thermodynamic models are the tools that allow for the characterization of the physicochemical properties of material flows in order to optimize and control their industrial processes. These involve aqueous mixtures of polyols with a high dry matter content. Mannitol and sorbitol are diastereoisomers that have almost identical chemical structures but very different physicochemical properties: for example, the solubility of sorbitol in water is 2.5 kg/kg of water, while mannitol has a solubility of 0.25 kg/kg of water at 25°C. Therefore, predicting liquid-solid equilibrium properties in this case requires sophisticated solution models that cannot be based solely on the contributions of chemical groups, given that the constituent chemical groups of mannitol and sorbitol are the same. Recognizing the importance of solvation phenomena in polyols, the GePEB team at the Institut Pascal has developed the COSMO-UCA model, which has the structural advantage of using quantum mechanics tools to predict formation and phase equilibrium properties. In this work, molecular dynamics simulations are used to elucidate the behaviour of polyols in aqueous solution. Specifically, simulations are applied for evaluating essential parameters such as radial distribution functions and hydrogen bond autocorrelation functions. The results highlight a fundamental contrast: sorbitol and mannitol exhibit disparate hydrogen bond lifetimes, with differing hydrogen bond durations. In addition to these analyses, the solubilities of sorbitol and mannitol in water as function of temperature using the COSMO-UCA model are estimated, providing a comprehensive view of polyol-water interactions.https://www.matec-conferences.org/articles/matecconf/pdf/2025/01/matecconf_sfgp2024_04003.pdf |
| spellingShingle | Fontenele Maria Dumouilla Vincent Boit Baptiste Dussap Claude-Gilles Molecular Modelling and Prediction of the Physicochemical Properties of Polyols in Aqueous Solution MATEC Web of Conferences |
| title | Molecular Modelling and Prediction of the Physicochemical Properties of Polyols in Aqueous Solution |
| title_full | Molecular Modelling and Prediction of the Physicochemical Properties of Polyols in Aqueous Solution |
| title_fullStr | Molecular Modelling and Prediction of the Physicochemical Properties of Polyols in Aqueous Solution |
| title_full_unstemmed | Molecular Modelling and Prediction of the Physicochemical Properties of Polyols in Aqueous Solution |
| title_short | Molecular Modelling and Prediction of the Physicochemical Properties of Polyols in Aqueous Solution |
| title_sort | molecular modelling and prediction of the physicochemical properties of polyols in aqueous solution |
| url | https://www.matec-conferences.org/articles/matecconf/pdf/2025/01/matecconf_sfgp2024_04003.pdf |
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