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Abstract
The relationships between the structure of biomass platform chemicals and their reactivity is a research area that crosslinks thermodynamics, kinetics, organic chemistry, and chemical engineering. Thermodynamic modeling allows determining solvent-independent kinetic and equilibrium constants. These will be used in the framework of the Taft equation to reestablish relationships between reactant structure and their reactivity and to evaluate the influence of steric and polar effects on esterification reactions of levulinic acid. The influence of the catalyst (e.g. H2SO4, the immobilized enzyme Novozym® 435) on the kinetic profiles of the esterification reactions will be studied.
Figure 1: Reaction scheme of levulinic acid to alkyl-levulinates.
Description
Levulinic acid (LA) attracts attention as LA its related products (esters) have a formidable potential to be used as a renewable feedstock material for chemical syntheses [1]. Thermodynamics allows predicting the effects of chemical solvents on the reaction in order to link the structure of the reaction partners with the efficiency of the reaction in terms of kinetics and maximum product yield. The aim of this work is to develop methods to predict the efficiency of the chemical reactions with varying chemical solvents for LA and LA-based compounds and their derived products. The influence of different solvents on the reaction equilibrium and kinetic is exemplarily shown in Figure 2.
Figure 2: Example of the solvent influence on the reaction equilibrium and kinetic profile.
The reaction equilibria and kinetics of the esterification reactions are measured under influence of co-solvents to provide a database for the model development. Activities of the reactants and products will be predicted based on the experimental kinetic profiles by means of the equation of state ePC-SAFT. ePC-SAFT is used for this step since it allows accurately characterizing interactions in complex media involving charge effects [2].
References
J. Horvat, B. Klaić , B. Metelko, & V. Šunjić. "Mechanism of levulinic acid formation"Tetrahedron letters. 1985, 26(17), 2111-2114.
