TY - JOUR
T1 - Prediction of vapor-liquid equilibria for supercritical alcohol + fatty acid ester systems by SRK equation of state with Wong-Sandler mixing rule based on COSMO theory
AU - Shimoyama, Yusuke
AU - Abeta, Toshio
AU - Iwai, Yoshio
PY - 2008/8
Y1 - 2008/8
N2 - Vapor-liquid equilibria for supercritical alcohol + fatty acid ester systems were predicted by Soave-Redlich-Kwong (SRK) equation of state with the Wong-Sandler (WS) mixing rules based on an activity coefficient model by Conductor-like Screening Model (COSMO) theory. The predicted systems were methanol + methyl laurate, methanol + methyl myristate, ethanol + ethyl laurate, and ethanol + ethyl myristate systems from 493 to 543 K, near the critical temperatures of methanol (Tc = 512.6 K) and ethanol (Tc = 513.9 K). The excess Gibbs free energies for the mixing rule were determined from the COSMO-Segment Activity Coefficient (COSMO-SAC) model. The universal parameters in COSMO-SAC model were determined by fitting vapor-liquid equilibrium data for alcohol + alkyl acetate systems at low pressures. Predictions for the liquid phase by SRK/WS/COSMO-SAC reproduced the experimental data more accurately than calculations made with SRK/WS/UNIFAC.
AB - Vapor-liquid equilibria for supercritical alcohol + fatty acid ester systems were predicted by Soave-Redlich-Kwong (SRK) equation of state with the Wong-Sandler (WS) mixing rules based on an activity coefficient model by Conductor-like Screening Model (COSMO) theory. The predicted systems were methanol + methyl laurate, methanol + methyl myristate, ethanol + ethyl laurate, and ethanol + ethyl myristate systems from 493 to 543 K, near the critical temperatures of methanol (Tc = 512.6 K) and ethanol (Tc = 513.9 K). The excess Gibbs free energies for the mixing rule were determined from the COSMO-Segment Activity Coefficient (COSMO-SAC) model. The universal parameters in COSMO-SAC model were determined by fitting vapor-liquid equilibrium data for alcohol + alkyl acetate systems at low pressures. Predictions for the liquid phase by SRK/WS/COSMO-SAC reproduced the experimental data more accurately than calculations made with SRK/WS/UNIFAC.
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U2 - 10.1016/j.supflu.2008.02.013
DO - 10.1016/j.supflu.2008.02.013
M3 - Article
AN - SCOPUS:44249111387
SN - 0896-8446
VL - 46
SP - 4
EP - 9
JO - Journal of Supercritical Fluids
JF - Journal of Supercritical Fluids
IS - 1
ER -