Gotowe bibliografie tematyczne / Thermodynamic modelling using COSMO-RS

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  1. Artykuły w czasopismach
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Gotowa bibliografia na temat „Thermodynamic modelling using COSMO-RS”

Autor: Grafiati
Data publikacji: 5 października 2024
Data aktualizacji: 31 lipca 2025

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Artykuły w czasopismach na temat "Thermodynamic modelling using COSMO-RS"

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Fontenele, Maria, Vincent Dumouilla, Baptiste Boit, and Claude-Gilles Dussap. "Molecular Modelling and Prediction of the Physicochemical Properties of Polyols in Aqueous Solution." MATEC Web of Conferences 407 (2025): 04003. https://doi.org/10.1051/matecconf/202540704003.

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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/k
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Roy, Sandra, Mounir Jaidann, Sophie Ringuette, Louis-Simon Lussier, and Hakima Abou-Rachid. "Predictions of thermodynamic properties of energetic materials using COSMO-RS." Procedia Computer Science 1, no. 1 (2010): 1203–11. http://dx.doi.org/10.1016/j.procs.2010.04.134.

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Kahlen, Jens, Kai Masuch, and 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.

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Mechergui, Amal, Alsu I. Akhmetshina, Olga V. Kazarina, Maria E. Atlaskina, Anton N. Petukhov, and Ilya V. Vorotyntsev. "Acidic Gases Solubility in Bis(2-Ethylhexyl) Sulfosuccinate Based Ionic Liquids Using the Predictive Thermodynamic Model." Membranes 10, no. 12 (2020): 429. http://dx.doi.org/10.3390/membranes10120429.

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To properly design ionic liquids (ILs) adopted for gases separation uses, a knowledge of ILs thermodynamic properties as well their solubilities with the gases is essential. In the present article, solubilities of CO2 and H2S in bis(2-Ethylhexyl)sulfosuccinate based ILs were predicted using the conductor like screening model for real solvents COSMO-RS. According to COSMO-RS calculations, the influence of the cation change was extensively analyzed. The obtained data are used for the prediction of adequate solvent candidates. Moreover, to understand the intrinsic behavior of gases solubility the
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Dong, Shilong, Xiaoyan Sun, Lili Wang, et al. "Prediction, Application, and Mechanism Exploration of Liquid–Liquid Equilibrium Data in the Extraction of Aromatics Using Sulfolane." Processes 11, no. 4 (2023): 1228. http://dx.doi.org/10.3390/pr11041228.

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Liquid–liquid equilibrium (LLE) data are critical for the design and optimization of processes for extracting aromatics. Partial LLE data for the non-aromatic–aromatic–sulfolane ternary system were acquired at 313.15 K and 101.3 kPa. The LLE data for the extraction of aromatics using sulfolane were predicted using the COSMO-RS model. Correspondingly, the predicted and experimental data were analyzed using the root mean square deviation (RMSD), distribution coefficient (D), and separation factor (S). The COSMO-RS model could better predict the LLE data for the extraction of aromatics by sulfola
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Hyttinen, Noora, Reyhaneh Heshmatnezhad, Jonas Elm, Theo Kurtén та 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, № 21 (2020): 13131–43. http://dx.doi.org/10.5194/acp-20-13131-2020.

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Abstract. We have used the COSMOtherm program to estimate activity coefficients and solubilities of mono- and α,ω-dicarboxylic acids and water in binary acid–water systems. The deviation from ideality was found to be larger in the systems containing larger acids than in the systems containing smaller acids. COnductor-like Screening MOdel for Real Solvents (COSMO-RS) underestimates experimental monocarboxylic acid activity coefficients by less than a factor of 2, but experimental water activity coefficients are underestimated more especially at high acid mole fractions. We found a better agreem
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Kurnia, Kiki Adi, Choo Jia How, Pranesh Matheswaran, Mohd Hilmi Noh, and 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.

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The electrostatic – misfit energy arise from repulsive interaction of CH<sub>4</sub> plays a dominant role in determining its solubility in ILs. Modelling using COSMO-RS shows that IL size and van der Walls forces only have marginal influences on CH<sub>4</sub> solubility.
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Pilli, Santhi Raju, Tamal Banerjee, and 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 (2013): 1–14. http://dx.doi.org/10.1515/cppm-2013-0001.

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Abstract This work presents a judicious screening of 986 possible ionic liquid (IL) combinations for the removal of Endosulfan using COSMO-RS (Conductor-like Screening Model for Real Solvents) model. Initially, benchmarking studies have been carried out for α-Endosulfan, β-Endosulfan, Endosulfan sulfate, Endosulfan-alcohol, Endosulfan lactone, and Endosulfan ether by comparing COSMO-RS experimental and predicted octanol–water partition coefficients. Thereafter, COSMO-RS selectivity predictions were done on 986 ionic liquid combinations at infinite dilution. The order of selectivity for the fiv
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Qin, Yanmin, Xiaopeng Chen, Linlin Wang та ін. "Experimental Determination and Computational Prediction of Dehydroabietic Acid Solubility in (−)-α-Pinene + (−)-β-Caryophyllene + P-Cymene System". Molecules 27, № 4 (2022): 1220. http://dx.doi.org/10.3390/molecules27041220.

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The solubility of dehydroabietic acid in (−)-α-pinene, p-cymene, (−)-β-caryophyllene, (−)-α-pinene + p-cymene, (−)-β-caryophyllene + p-cymene and (−)-α-pinene + (−)-β-caryophyllene were determined using the laser monitoring method at atmospheric pressure. The solubility of dehydroabietic acid was positively correlated with temperature from 295.15 to 339.46 K. (−)-α-pinene, p-cymene, and (−)-β-caryophyllene were found to be suitable for the solubilization of dehydroabietic acid. In addition, the non-random two liquid (NRTL), universal quasi-chemical (UNIQUAC), modified Apelblat, modified Wilson
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Jeliński, Tomasz, and 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 (2022): 7832. http://dx.doi.org/10.3390/ijms23147832.

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Solubility of active pharmaceutical ingredients is an important aspect of drug processing and formulation. Although caffeine was a subject of many studies aiming to quantify saturated solutions, many applied solvents suffer from not being environmentally friendly. This work fills this gap by presenting the results of solubility measurements in choline chloride natural deep eutectic solvents, ccNADES, comprising one of seven of the following polyalcohols: glycerol, sorbitol, xylitol, glucose, sucrose, maltose and fructose. The ratio of ccNADES components was optimized for maximizing caffeine so
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Rozprawy doktorskie na temat "Thermodynamic modelling using COSMO-RS"

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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.

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Les extraits naturels de plantes sont des ingrédients précieux pour un large éventail d'applications, notamment dans les industries cosmétiques ou pharmaceutiques ou dans les industries des parfums ou alimentaires. Mais l'extraction de ces composés naturels reste majoritairement réalisée à l'aide de solvants organiques volatils (COV) et de procédés ayant des impacts environnementaux importants. Dans le contexte récent de la chimie verte et de l'éco-extraction, des solvants alternatifs durables ont été développés pour remplacer les COV. Parmi ces solvants, les solvants biosourcés (BioSol), les
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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.

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Solvation-thermodynamics models based on computational quantum mechanics, such as the conductor-like screening model (COSMO), provide a good alternative to traditional group-contribution methods for predicting thermodynamic phase behavior. Two COSMO-based thermodynamic models are COSMO-RS (real solvents) and COSMO-SAC (segment activity coefficient). The main molecule-specific input for these models is the sigma profile, or the probability distribution of a molecular surface segment having a specific charge density. Generating the sigma profiles represents the most time-consuming and computatio
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Części książek na temat "Thermodynamic modelling using COSMO-RS"

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Freiré, M. G., L. M. N. B. F. Santos, I. M. Marrucho, and J. A. P. Coutinho. "Predicting the Thermodynamic Behaviour of Water + Ionic Liquids Systems Using COSMO-RS." In Molten Salts and Ionic Liquids. John Wiley & Sons, Inc., 2012. http://dx.doi.org/10.1002/9780470947777.ch8.

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