Predicting phase equilibrium for polymer solutions using COSMO-SAC
Sign Up to like & getrecommendations! Published in 2018 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2018.05.003
Abstract: Abstract With the aim of predicting mixture behavior based on information of pure components only, COSMO-based models have emerged as a promising alternative. Several works in the literature are available attesting the good performance of… read more here.
Keywords: methodology; cosmo; equilibrium; polymer ... See more keywords
Predictions of solvation Gibbs free energies with COSMO-SAC approaches
Sign Up to like & getrecommendations! Published in 2020 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2020.112614
Abstract: Abstract The modelling of a detailed kinetics mechanism in the liquid phase is still not well understood, and the description of solvent effect on reaction rates remains a challenge. Green and co-workers proposed an approach… read more here.
Keywords: solvation; predictions solvation; free energies; gibbs free ... See more keywords
An improved dispersive contribution for the COSMO-SAC-Phi equation of state
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DOI: 10.1016/j.fluid.2021.112942
Abstract: Abstract In this work, the COSMO-SAC-Phi equation of state [Fluid Phase Equilib. 488 (2019) 13–26] is refined by the introduction of a new equation to describe dispersive effects. The proposed modification is inspired by the… read more here.
Keywords: sac phi; state; equation; cosmo sac ... See more keywords
Role of Computational Variables on the Performances of COSMO-SAC Model: A Combined Theoretical and Experimental Investigation
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DOI: 10.1021/acs.iecr.0c04276
Abstract: The effect of key computational parameters of the quantum chemical approach underpinning the COSMO-SAC model is investigated, considering as target property the activity coefficients at infinite di... read more here.
Keywords: sac model; cosmo sac; computational variables; variables performances ... See more keywords
Liquid–Liquid Extraction of Benzene Using Low Transition Temperature Mixtures: COSMO-SAC Predictions and Experiments
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Chemical & Engineering Data"
DOI: 10.1021/acs.jced.8b00768
Abstract: To screen suitable low transition temperature mixtures (LTTMs) as solvents for the extraction process of a benzene and cyclohexane mixture, the extraction performance of the LTTMs (25 hydrogen-bond donors (HBDs) and 13 hydrogen-bond acceptors (HBAs))… read more here.
Keywords: extraction; low transition; temperature mixtures; benzene cyclohexane ... See more keywords
Investigation of COSMO-SAC model for solubility and cocrystal formation of pharmaceutical compounds
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DOI: 10.1038/s41598-020-76986-3
Abstract: In this study, a predictive model named COSMO-SAC was investigated in solid/liquid equilibria for pharmaceutical compounds. The examined properties were the solubility of drug in the pure and mixed solvents, octanol/water partition coefficient, and cocrystal… read more here.
Keywords: sac; pharmaceutical compounds; sac model; cosmo sac ... See more keywords