29 research outputs found
Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support
Article on the improvement of quality in the publication of experimental thermophysical property data
An Efficient Way of Visualization of Mutual Solubility Data in the Whole Range of Compositions
An
efficient way or stretching phase diagrams is proposed that represents
the whole composition range and reveals details of low-solubility
regions. It is based on the transformation of mole fraction <i>x</i><sub>1</sub> to log<sub>10</sub>(<i>x</i><sub>1</sub>/<i>x</i><sub>2</sub>) = log<sub>10</sub>(<i>x</i><sub>1</sub>/(1 – <i>x</i><sub>1</sub>)) for binary mixtures. While the primary application is liquid–liquid
and solid–liquid equilibria, the use of this method for other
properties may also be beneficial. An extension on ternary mixtures
is also discussed
Reparameterization of COSMO-SAC for Phase Equilibrium Properties Based on Critically Evaluated Data
COSMO-SAC model was
reparameterized with use of the critically
evaluated data generated by the NIST ThermoData Engine for vapor–liquid
equilibria, excess enthalpies for binary mixtures, and activity coefficients
of binary mixture components. The calculated σ-profile library
contained 897 individual compounds. The temperature-dependent σ
profiles included contributions of up to 40 conformers of a molecule.
Splitting of the H-bonding σ profiles into OH and non-OH parts
decreased the root-mean square deviation from the experimental data
points by about 10% compared to the model using one H-bonding parameter.
The original UNIFAC model demonstrated comparable performance with
the more advanced COSMO-SAC variation. The challenges of uncertainty
evaluation for parameters of the model and the predicted values are
discussed