TY - JOUR
T1 - MPP-UNIFAC, a predictive activity coefficient model for polyphenols
AU - Méndez Sevillano, David
AU - van der Wielen, Luuk A.M.
AU - Hooshyar, Nasim
AU - Ottens, Marcel
N1 - Publisher Copyright:
© 2014 Elsevier B.V.
PY - 2014/12/5
Y1 - 2014/12/5
N2 - Modified UNIFAC (Mod. UNIFAC) is a proven model for the prediction of activity coefficients of molecules in non-ideal mixtures. However, Mod. UNIFAC is often not accurate when hydrogen bonding or strong hydrophobic interactions are present. An interesting group of molecules called polyphenols presents both types of interactions and therefore, Mod. UNIFAC predictions are not always accurate. A polyphenol-specific UNIFAC-based method (MPP-UNIFAC) has been developed in this study for its application on polyphenol-like molecules. Interaction parameters were regressed from 410 solubility data points from polyphenols in literature showing a good fit. The average error of the fit is 0.094 log units, better than the average value for Mod. UNIFAC (0.5 log units). Moreover, the model was validated against three datasets that were not used for the regression giving more accurate predictions than the Mod. UNIFAC it was developed from.
AB - Modified UNIFAC (Mod. UNIFAC) is a proven model for the prediction of activity coefficients of molecules in non-ideal mixtures. However, Mod. UNIFAC is often not accurate when hydrogen bonding or strong hydrophobic interactions are present. An interesting group of molecules called polyphenols presents both types of interactions and therefore, Mod. UNIFAC predictions are not always accurate. A polyphenol-specific UNIFAC-based method (MPP-UNIFAC) has been developed in this study for its application on polyphenol-like molecules. Interaction parameters were regressed from 410 solubility data points from polyphenols in literature showing a good fit. The average error of the fit is 0.094 log units, better than the average value for Mod. UNIFAC (0.5 log units). Moreover, the model was validated against three datasets that were not used for the regression giving more accurate predictions than the Mod. UNIFAC it was developed from.
KW - Activity coefficient
KW - Interaction parameters
KW - Polyphenols
KW - Solubility
KW - UNIFAC
UR - http://www.scopus.com/inward/record.url?scp=84908664458&partnerID=8YFLogxK
U2 - 10.1016/j.fluid.2014.10.020
DO - 10.1016/j.fluid.2014.10.020
M3 - Article
AN - SCOPUS:84908664458
SN - 0378-3812
VL - 384
SP - 82
EP - 88
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
ER -