Challenges in the Modeling of Thermodynamic Properties and Phase Equilibrium Calculations for Biofuels Process Design

Abstract

Modeling phase equilibria of biofuel mixtures requires reliable thermodynamic models and knowledge of the thermophysical properties of the pure compounds involved.The Chapter outlines specific challenges of biofuels process design within the circular transformation of alternative blended feed stocks (increasingly including biowastes),which has to produce also a variety of high added value products by flexible production schemes.Experimental phase equilibria and property data of biofuels components are scarce and often cannot be measured. Prediction methods for the latter, if they exist, have to be expertly selected. When they are not available, new methods, taking into account the influence of the uncertainties in the estimated thermodynamic properties required on the quality of the phase equilibria calculations, have to be developed. In this context the Chapter discusses thermodynamic modeling, property data, chemical structureproperty relationships, molecular modeling, etc., as relevant to integrated process and product design of future smart biorefineries.

Supercritical CO2 extraction of spent coffee grounds. Influence of co-solvents and characterization of the extracts

“…The critical parameters of the virtual molecule were estimated with the well-known methods [47] of Ambrose, of Joback and Reid, of Constantinou and Gani, and of Marrero and Gani. The correct selection of their groups was validated with predictions for esters, published by other authors.…”