Collaborative Research Center/Transregio 63

"Integrated Chemical Processes in Liquid Multiphase Systems"

>Research>Project Area A>Project A4

A4 Choice of solvent for selective control of kinetics and thermodynamics of chemical reactions

Sub-Coordinators: Prof. Dr. Gabriele Sadowski     Dr. Matthias Stein
Researcher: M. Sc. Froze Jameel

Solvents do have an influence on chemical reaction equilibria (and thus the yield) and the kinetics of a chemical reaction. In multiphase systems, the different solubilities of reactants and products will also have an effect on these.

We are using recent results from homogenous catalysis to selectively control and drive complex chemical reactions in solution by steering the thermodynamics (chemical equilibria) and kinetics (from transition state theory). By combining the results of an ideal quantum chemical model system and a realistic non-ideal system in terms of activity coefficients, such a control will become feasible. Finally, a suitable reaction media will be suggested to obtain the desired products.


Connected projects within Collaborative Research Centre/Transregio 63

A3 (Hamel, Seidel-Morgenstern): Kinetics of reductive amination and hydroamination in reactive multiphase fluid systems

A9 (Sadowski, Enders): Solubilization of weakly polar compounds in micellar systems

A11 (Seidensticker, Vogt): Homogeneously catalyzed reductive amination of long-chain aldehydes and hydroaminomethylation of long-chain alkenes with integrated separation in thermo-regulated solvent systems

B1 (Sundmacher, Zähringer): Exchange of kinetic data and models, validation of the optimal solvent system as well as dosing and temperature trajectories on reactor and process level

B9 (Kienle, Sundmacher): Experimental validation of optimal solvent systems, optimal reactor design and operation for liquid multiphase systems

D1 (Engell, Sadowski, Sundmacher): Providing of simplified and mechanistic kinetic models for process development, optimization and evaluation of kinetics in a pilot scale plant, general rules for the evaluation of tandem reactions (multi-pot vs. single-pot synthesis)


Recent Publications

Boz, E.; Tüzün, N. Ş.; Stein, M. Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalyst. RSC Adv., 8, 36662-366674, 2018. [doi:10.1039/C8RA08135B]

Jameel, F.; Kohls, E.;  Stein, M. Mechanism and Control of the Palladium‐Catalyzed Alkoxycarbonylation of Oleochemicals from Sustainable Sources. ChemCatChem, 11(19), 4894-4906, 2019. []

Lemberg, M.; Schomäcker, R.; Sadowski, G. Thermodynamic prediction of the solvent effect on a transesterification reaction. Chem. Eng., 176, 264-269, 2018. []

Melnikov, S. M.; Stein, M. Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions. ACS Sustainable Chem. Eng. 2018. [DOI: 10.1021/acssuschemeng.8b04666]

Kohls, E.; Stein, M. Vibrational scaling factors for Rh(I) carbonyl compounds in homogeneous catalysis. MASA, 38(1), 43-56, 2017. [doi:10.20903/csnmbs.masa.2017.38.1.100]

Kohls, E.; Stein, M. The thermochemistry of long chain olefin isomers during hydroformylation. New J. Chem., 15, 7347-7355, 2017. [doi: 10.1039/c7nj01396e]

Lemberg, M.; Sadowski, G.; Gerlach, M.; Kohls, E.; Stein, M.; Hamel, C.; Seidel-Morgenstern, A. Predicting solvent effects on the 1-dodecene hydroformylation reaction equilibrium. AIChE J., 63(10), 4576-4585, 2017. [doi: 10.1002/aic.15782]

Lemberg, M.; Sadowski, G. Predicting the solvent effect on esterification kinetics. Chem. Phys. Chem., 15, 1977-1980, 2017. []

Jörke, A.; Kohls, E.; Triemer, S.; Seidel-Morgenstern, A.; Hamel, C.; Stein, M. Resolution of Structural Isomers of Complex Reaction Mixtures in Homogeneous Catalysis. Chem. Eng. Process., 102, 229-237, 2016. [doi:10.1016/j.cep.2016.01.001]

Lemberg, M.; Sadowski, G. Phase Equilibria for the Hydroesterification of 10-Undecenoic Acid Methyl Ester. J. Chem. Eng. Data., 61(9), 3317-3325, 2016. [doi:10.1021/acs.jced.6b0036]

Chauhan, G.; Stein, M.; Seidel-Morgenstern, A.; Pant, K. K.; Nigam, K. D. P. The thermodynamics and biodegradability of chelating agents upon metal extraction. Chem. Eng. Sci., 137, 768-785, 2015. [doi:10.1016/j.ces.2015.07.02]

Riechert, O.; Husham, M.; Sadowski, G.; Zeiner, T. Solvent effects on esterification equilibria. AIChE J., 61(9), 3000–3011, 2015. [doi:10.1002/aic.14873]


Vogelpohl, Christina Measuring and modeling high-pressure gas solubility in temperature modulated solvent systems. Technische Universität Dortmund, 2016. [More]

Schäfer, E. Simultaneous calculation of fluid phase equilibria and interfacial properties of aprotic solvent mixtures incorporating experimental studies. Technische Universität Dortmund, 2013.




Last updated:21-10-2019