Evaluation of ePC-SAFT for pH Calculation in Aqueous Itaconic Acid Solutions at High Ionic Strengths

Abstract

AbstractIn the context of the raw material change for sustainable production of chemicals, the selected bio-based amino acids and carboxylic acids are considered as promising platform chemicals. After fermentation, the acids are present in aqueous solutions with many side components and elevated ionic strength. The ionic strength is even further increased when pH-shift operations are applied for the separation of the target compounds. Since high ionic strengths strongly affect the solution properties, particularly the solid–liquid-equilibrium and the dissociation equilibrium in the solution, the high ionic strengths and the resulting effects on the solutions must also be taken into account in process modeling and the design of downstream processes. Various models have been reported in the literature but the majority cannot be applied for predicting the solution composition and pH at high ionic strengths. In this work, a procedure for the calculation of the composition, i.e. the distribution of the present species and pH, of aqueous itaconic acid solutions based on ePC-SAFT is developed and evaluated at different levels of ionic strengths. The ePC-SAFT parameters of itaconic acid are determined based on experimental solubility data from literature. The resulting model is validated with experimentally measured titration curves and compared with the ideal model and the Davies approximation to the Debye–Hückel model. It is demonstrated that the ePC-SAFT approach provides reliable results at high ionic strengths with lower deviations from experimental data than current literature models.