The virtual laboratory for properties prediction
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…
Read more
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…
Read more
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…
Read more
Although very successful, activity coefficient models based on the COSMO-RS theory, like COSMO-SAC and F-SAC, can represent incompressible liquids only. In this presentation the COSMO-SAC-Phi method is addressed, showing how pressure effects can be included in any of these models by the…
Read more