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Fakultät Bio- und Chemieingenieurwesen
PhD candidate

M. Sc. Paul Figiel

Combined impact of pH, catalyst, and strongly non-ideal solvent mixtures (SNISMs) towards boosting acid-catalyzed reactions

05/01/2024 - 04/30/2027

The solvent and the type and amount of the catalyst strongly influence the equilibrium and kinetics of chemical reactions. The aim of this project is to predict the influence of strongly non-ideal solvent mixtures, the catalyst and the pH-value on the reaction equilibrium and kinetics of acid catalysed esterification reactions with ePC-SAFT.


Biomass can be converted into versatile chemicals such as carboxylic acid and alcohols. The esters of these chemicals can be used as starting materials for a wide variety of chemical reactions and are of great importance for the industry. [1] Thermodynamic models are able to predict the influence of different solvents and catalysts on esterification reactions and can help to find promising reaction systems that allow for better yields [2, 3]. This project aims to develop a modelling approach that can screen different strongly non‑ideal solvent mixtures (SNISMs) in order to find optimal conditions for different esterification reactions. Additionally, the influence of the catalysing acid, its concentration and the pH‑value on the reaction will be investigated.

ePC‑SAFT will be used as the modelling approach in this project as it allows for an accurate description of the activity coefficients of both the neutral and charged species in the reaction system. An activity‑based kinetic model will be implemented in ePC‑SAFT to predict the kinetic profile in different solvent mixtures.


[1] W. Deng, Y. Feng, J. Fu, H. Guo, Y. Guo, B. Han, Z. Jiang, L. Kong, C. Li, H. Liu, P.T. Nguyen, P. Ren, F. Wang, S. Wang, Y. Wang, Y. Wang, S.S. Wong, K. Yan, N. Yan, X. Yang, Y. Zhang, Z. Zhang, X. Zeng, H. Zhou:
Catalytic conversion of lignocellulosic biomass into chemicals and fuels,
Green Energy & Environment 8 (2023) 10–114.
[2] D. Pabsch, J. Lindfeld, J. Schwalm, A. Strangmann, P. Figiel, G. Sadowski, C. Held:
Influence of solvent and salt on kinetics and equilibrium of esterification reactions,
Chemical Engineering Science 263 (2022) 118046.
[3] M. Klinksiek, S. Baco, S. Leveneur, J. Legros, C. Held:
Activity-Based Models to Predict Kinetics of Levulinic Acid Esterification,
ChemPhysChem 24 (2023) e202200729.