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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