The role of thermodynamic proton activity on acid dissociation equilibria and on predicting esterification kinetics

Beschreibung

This dissertation introduces an innovative thermodynamic modeling approach for accurately predicting both the kinetics and equilibrium of esterification reactions, with a focus on levulinic acid esterification catalyzed by sulfuric acid. By incorporating a novel concept of absolute proton activity, the developed model captures the catalytic effects on reaction kinetics within mixed aqueous-organic systems. Utilizing the equation of state ePC-SAFT, the model successfully accounts for solvent and co-solvent effects through detailed predictions of Gibbs energies of solvation and acid dissociation equilibria. The approach demonstrates high predictive accuracy for proton activities, enabling a deep understanding of the interplay between solvent properties, catalyst performance, and reaction behavior. Experimental validation confirms that key reaction conditions, including temperature, solvent, and catalyst concentration, significantly influence reaction outcomes. The resulting kinetic model reduces experimental efforts by reliably predicting the influence of key reaction conditions, including catalyst and solvent concentrations. The framework enables a priori identification of optimal reaction conditions and provides a foundation for extending the methodology to other acid-catalyzed reactions.

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Marcel Klinksiek

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Kinetic Modelling Proton activity Electrolyte theory

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