Transferable Force Field
for Carboxylate Esters: Application
to Fatty Acid Methylic Ester Phase Equilibria Prediction
- Publication date
- Publisher
Abstract
In this work, a new transferable united-atoms force field
for carboxylate
esters is proposed. All Lennard-Jones parameters are reused from previous
parametrizations
of the AUA4 force field, and only a unique set of partial electrostatic
charges is introduced for the ester chemical function. Various short
alkyl-chain esters (methyl acetate, ethyl acetate, methyl propionate,
ethyl propionate) and two fatty acid methylic esters (methyl oleate
and methyl palmitate) are studied. Using this new force field in Monte
Carlo simulations, we show that various pure compound properties are
accurately predicted: saturated liquid densities, vapor pressures,
vaporization enthalpies, critical properties, liquid–vapor
surface tensions. Furthermore, a good accuracy is also obtained
in the prediction of binary mixture pressure–composition diagrams,
without introducing
empirical binary interaction parameters. This highlights the transferability
of the proposed force field and gives the opportunity to simulate
mixtures of industrial interest: a demonstration is performed through
the simulation of the methyl oleate + methanol mixture involved in
the purification sections of biodiesel production processes