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A Group Contribution Equation of State for Biorefineries. GCA-EOS Extension to Bioether Fuels and Their Mixtures with n-Alkanes

Biomass processing routes involve mixtures of organo-oxygenated compounds of almost all the organic families. Typically, these mixtures are highly nonideal, and models to describe their phase behavior should take into account specific association interactions. In this work, the group contribution with association equation of state (GCA-EOS) is applied to the thermodynamic modeling of mixtures comprising ethers and alkanes. A databank of about 2800 experimental data points of phase equilibria and excess enthalpies is used to parametrize the GCA-EOS and challenge its predictive capacity. Based on the correlation of selected equilibrium data of linear monoethers and n-alkanes, the model is able to predict accurately the phase behavior of linear and branched monoethers not included in the parametrization, as well as that of the polyethers. This work is part of a broader project for the development of a robust and predictive thermodynamic model for process and product design in the context of biomass valorization.