Littérature scientifique sur le sujet « Thermodynamic modelling using COSMO-RS »
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Articles de revues sur le sujet "Thermodynamic modelling using COSMO-RS"
Roy, Sandra, Mounir Jaidann, Sophie Ringuette, Louis-Simon Lussier et Hakima Abou-Rachid. « Predictions of thermodynamic properties of energetic materials using COSMO-RS ». Procedia Computer Science 1, no 1 (mai 2010) : 1203–11. http://dx.doi.org/10.1016/j.procs.2010.04.134.
Texte intégralKahlen, Jens, Kai Masuch et Kai Leonhard. « Modelling cellulose solubilities in ionic liquids using COSMO-RS ». Green Chemistry 12, no 12 (2010) : 2172. http://dx.doi.org/10.1039/c0gc00200c.
Texte intégralMechergui, Amal, Alsu I. Akhmetshina, Olga V. Kazarina, Maria E. Atlaskina, Anton N. Petukhov et Ilya V. Vorotyntsev. « Acidic Gases Solubility in Bis(2-Ethylhexyl) Sulfosuccinate Based Ionic Liquids Using the Predictive Thermodynamic Model ». Membranes 10, no 12 (16 décembre 2020) : 429. http://dx.doi.org/10.3390/membranes10120429.
Texte intégralDong, Shilong, Xiaoyan Sun, Lili Wang, Yanjing Li, Wenying Zhao, Li Xia et Shuguang Xiang. « Prediction, Application, and Mechanism Exploration of Liquid–Liquid Equilibrium Data in the Extraction of Aromatics Using Sulfolane ». Processes 11, no 4 (16 avril 2023) : 1228. http://dx.doi.org/10.3390/pr11041228.
Texte intégralHyttinen, Noora, Reyhaneh Heshmatnezhad, Jonas Elm, Theo Kurtén et Nønne L. Prisle. « Technical note : Estimating aqueous solubilities and activity coefficients of mono- and <i>α</i>,<i>ω</i>-dicarboxylic acids using COSMO<i>therm</i> ; ». Atmospheric Chemistry and Physics 20, no 21 (9 novembre 2020) : 13131–43. http://dx.doi.org/10.5194/acp-20-13131-2020.
Texte intégralPilli, Santhi Raju, Tamal Banerjee et Kaustubha Mohanty. « Ionic Liquids as Green Solvents for the Extraction of Endosulfan from Aqueous Solution : A Quantum Chemical Approach ». Chemical Product and Process Modeling 8, no 1 (8 juin 2013) : 1–14. http://dx.doi.org/10.1515/cppm-2013-0001.
Texte intégralKurnia, Kiki Adi, Choo Jia How, Pranesh Matheswaran, Mohd Hilmi Noh et M. Amin Alamsjah. « Insight into the molecular mechanism that controls the solubility of CH4 in ionic liquids ». New Journal of Chemistry 44, no 2 (2020) : 354–60. http://dx.doi.org/10.1039/c9nj04973h.
Texte intégralQin, Yanmin, Xiaopeng Chen, Linlin Wang, Xiaojie Wei, Weijian Nong, Xuejuan Wei et Jiezhen Liang. « Experimental Determination and Computational Prediction of Dehydroabietic Acid Solubility in (−)-α-Pinene + (−)-β-Caryophyllene + P-Cymene System ». Molecules 27, no 4 (11 février 2022) : 1220. http://dx.doi.org/10.3390/molecules27041220.
Texte intégralBezold, Franziska, Maria E. Weinberger et Mirjana Minceva. « Assessing solute partitioning in deep eutectic solvent-based biphasic systems using the predictive thermodynamic model COSMO-RS ». Fluid Phase Equilibria 437 (avril 2017) : 23–33. http://dx.doi.org/10.1016/j.fluid.2017.01.001.
Texte intégralJeliński, Tomasz, et Piotr Cysewski. « Quantification of Caffeine Interactions in Choline Chloride Natural Deep Eutectic Solvents : Solubility Measurements and COSMO-RS-DARE Interpretation ». International Journal of Molecular Sciences 23, no 14 (15 juillet 2022) : 7832. http://dx.doi.org/10.3390/ijms23147832.
Texte intégralThèses sur le sujet "Thermodynamic modelling using COSMO-RS"
Chagnoleau, Jean-Baptiste. « Extraction de composés naturels à l'aide de solvants durables : expérience et modélisation ». Electronic Thesis or Diss., Université Côte d'Azur, 2024. http://www.theses.fr/2024COAZ5023.
Texte intégralNatural plant extracts are valuable ingredients for a wide range of applications, particularly in the cosmetic or pharmaceutical industries or in the perfume or food industries. But the extraction of these natural compounds remains mainly carried out using volatile organic solvents (VOCs) and processes with significant environmental impacts. In the recent context of green chemistry and eco-extraction, sustainable alternative solvents have been developed to replace VOCs. Among these solvents, biobased solvents (BioSol), deep eutectic solvents (DES) and ionic liquids (ILs) have been the subject of intense studies over the last two decades. However, current developments in plant extraction techniques are mainly based on experimental trials, which limits the number of extraction conditions and solvents that can be evaluated. To address this limitation, several modeling tools have been developed to predict solvent properties and support solvent choice. In Chapter I, the sustainability of alternative solvents will be discussed and tools to predict solvent properties will be introduced.In the context of the circular economy and waste recycling, by-products are now considered as an alternative source of natural compounds. In chapter II of this work, the valorization of rejected kiwifruit is proposed by the extraction of bioactive compounds using sustainable solvents, namely deep eutectic solvents (DES). The results show that kiwi peel extracts obtained with carboxylic acid-based DES exhibit improved antioxidant activity compared to conventional solvents.In the field of perfumery or food industries, the extraction techniques currently used have several drawbacks. In chapter III of this work, alternative techniques were studied to propose new fragrance ingredients obtained using sustainable solvents. Extracts of leaves and fruits of pink pepper (Schinus molecular L.) were obtained by solid-liquid extraction and hydrodistillation in aqueous solutions of DES or IL, while extracts of petals of Rosa centifolia were obtained by solid-liquid extraction in BioSol, DES and IL.After extraction from the plants, the natural extracts obtained are complex chemical mixtures. Certain applications requiring the use of pure compounds, several separation techniques have been developed. Centrifugal partition chromatography (CPC) is a separation technique using the two phases of a biphasic system as mobile and stationary phase to perform preparative chromatographic separations. The possibility of using sustainable solvents and in particular DES to form biphasic systems for CPC has been little studied. In Chapter IV of this work, the development of biphasic systems containing DES were investigated as potential systems for separating natural compounds. Finally, the potential of the COSMO-RS model in the design of two-phase systems for the separation of natural compounds was investigated. The results demonstrate that COSMO-RS predicts in most cases the binodal curves of biphasic systems and the partition coefficients of natural compounds with good accuracy. Thus, these results indicate that COSMO-RS can be a powerful tool in the design of separation and purification systems.Overall, this work provides insight into the potential of various sustainable solvents for the extraction and separation of natural compounds
Oldland, Richard Justin. « Predicting Phase Equilibria Using COSMO-Based Thermodynamic Models and the VT-2004 Sigma-Profile ». Thesis, Virginia Tech, 2004. http://hdl.handle.net/10919/35910.
Texte intégralMaster of Science
Chapitres de livres sur le sujet "Thermodynamic modelling using COSMO-RS"
Freiré, M. G., L. M. N. B. F. Santos, I. M. Marrucho et J. A. P. Coutinho. « Predicting the Thermodynamic Behaviour of Water + Ionic Liquids Systems Using COSMO-RS ». Dans Molten Salts and Ionic Liquids, 101–21. Hoboken, NJ, USA : John Wiley & Sons, Inc., 2012. http://dx.doi.org/10.1002/9780470947777.ch8.
Texte intégral