Application of molecular modeling to the vapor–liquid equilibrium of alkyl esters (biodiesel) and alcohols systems
Corazza, Marcos L.; Fouad, Wael A.; Chapman, Walter G.
This work is focused on the thermodynamic modeling of systems related to biodiesel processing using the Perturbed Chain form of the Statistical Associating Fluid Theory (PC-SAFT). Different binary ester + ester and methanol or ethanol + ester systems were investigated. The PC-SAFT equation of state was able to predict the vapor–liquid equilibrium and solid–liquid equilibrium of different esters + esters binary systems. Furthermore, using a transferable cross-association parameters approach, the phase behavior of alcohols + alkyl esters of biodiesel was successfully predicted for a wide range of pressure and temperature conditions. Polar interactions seem to play a minor role in determining the phase behavior of mixtures considered in this work.
PC-SAFT; biodiesel; alcohols; VLE; thermodynamic modeling