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