The virtual laboratory for properties prediction
Presentation with fundamentals about COSMO, COSMO-RS, and COSMO-SAC. This is the main document for the LVPP course on COSMO-based models using the JCOSMO software, covering: Differences between COSMO and COSMO-RS/SAC. Basic use of the JCOSMO package. Sigma profiles and the…
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In this study, vapor–liquid equilibria (VLE) of binary, ternary, and quaternary systems containing fragrances were predicted using COSMO-SAC. A model variant including multiple energies for the description of different hydrogen bonds (alcohol–alcohol, alcohol–ketone, alcohol–ether) was used. Based on equilibrium vapor…
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COSMO-SAC model was used to predict bubble point pressure, bubble point temperature, water activity, freezing point depression and solubility of sugars in aqueous solutions. COSMO-SAC is based on quantum chemistry computations and has a high predictive character, not requiring a…
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In this work, IGC was used to determine IDAC of 12 solvents in P(3HB). The substances studied were 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP), 1,2-dichloroethane, 2,2,2-trifluoroethanol, 2-butanone, 2-heptanone, benzene, chloroform, cyclohexane, dimethyl carbonate, ethyl acetate, isooctane and toluene. HFIP was found to be the…
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In this work, a methodology for the inclusion of pressure effects in the functional-segment activity coefficient model, F-SAC (a COSMO-based group-contribution method), is proposed. This is accomplished by the combination of F-SAC and lattice-fluid ideas by the inclusion of free…
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This will be the 3rd ed. January, 21 and 22, 2020, Porto Alegre – RS. Subscription before January 16th, using the form available here. This edition will be in Portuguese only.
In this work the F-SAC model was extended to describe aqueous and organic mixtures containing amines. Five new functional groups were added to describe primary, secondary and aromatic amines. Tertiary amine parameters were already available in the original model. At total, 31 new…
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In the present work, some numerical and computational aspects of COSMO-based activity coefficient models were explored. The residual contribution in such models rely on the so called self-consistency equation. This equation does not have a closed-form solution and is usually…
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Novel experimental liquid–liquid equilibrium measurements were performed for three ternary systems containing γ-valerolactone + n-tetradecane + (butanoic acid or hexanoic acid or methyl myristate) at T = 298.15 K. The quantification of the coexisting phases was performed using an indirect method which relies…
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COSMO-SAC-Phi is a new method for inclusion of pressure effects in COSMO-type activity coefficient models (like COSMO-RS, COSMO-SAC, or F-SAC). The extension consists in the direct combination of COSMO-SAC and lattice-fluid ideas by the inclusion of free volume in form of…
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