Collaborative Research Center/Transregio 63

"Integrated Chemical Processes in Liquid Multiphase Systems"

>Research>Project Area A>Project A9

A9 Solubilization of weakly polar compounds in micellar systems

Sub-Coordinators: Prof. Dr. Sabine Enders     Prof. Dr. Gabriele Sadowski
Researchers: M. Sc. Annika Reinhardt, M. Sc. Peter Kroll

State of the art

Hydroformylation, hydroesterification and hydroamination are chemical reactions yielding weakly polar products (WPPs) and can be performed in micellar solutions. However, it is mandatory to know the extent of solubilization of the WPPs inside the micellar aggregates as well as factors influencing this solubilization. The currently existing aggregation models are not capable of describing the solubilization of such WPPs (n‑aldehydes, methyl alkanoates and n-amines) since they either neglect interactions between the WPP and the aqueous environment, the polar head group of the surfactant or the hydrophobic core of the micellar aggregate. However, none of these interactions can be neglected in the case of WPP. Hence, this project aims to investigate the solubilization of WPPs in micellar aggregates occurring in an aqueous environment.

In order to model the solubilization of such WPPs, a new thermodynamic modeling approach will be developed by combining a detailed aggregate formation model, the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) and the Density Gradient Theory. Within this approach, PC‑SAFT explicitly enables the description of the currently neglected interactions and thus their influences on both the aggregate formation as well as solubilization of the WPPs. Applying this new modeling approach, the solubilization of the aforementioned WPPs will be explored for varying surfactants and also validated by experiments. With this information at hand, the partition coefficient of the WPP between the micellar core and the surrounding aqueous environment can be derived which could otherwise only be obtained experimentally with high effort.


Figure 1: Micellar system containing weakly polar products (WPP), water and micells.

Connected projects within Collaborative Research Centre/Transregio 63

A2 (Schomäcker): Investigation of homogeneously catalyzed reactions in micellar systems

A4 (Sadowski, Stein): Reaction Kinetics and Phase Equilibria in Complex Mixtures

A10 (Böhm, Hecht, Kraume): Gas/Liquid Mass Transfer in Reactive Multiphase Systems

B8 (Kraume, Thévenin): Characterization, modeling and simulation of phase separation in micellar multiphase systems

D1 (Engell, Sadowski, Sundmacher): Fast model-based design of chemical processes with several liquid phases

D2 (Repke): Demonstration of the Fast Track Process Development and of the Optimal Operation of the Reductive Amination of Long-chained Aldehydes in Emulsion Systems

D4 (Engell, Esche): Control and optimal operation of the reductive amination and of the hydroaminomethylation in the demonstration plants


Recent Publications

Haarmann, N.; Reinhardt, A.; Danzer, A.; Sadowski, G.; Enders S. Modeling of Interfacial Tensions of Long-Chain Molecules and Related Mixtures Using Perturbed Chain-Statistical Associating Fluid Theory and the Density Gradient Theory.  J. Chem. Eng., 65(3), 1005–1018, 2020. []

Reinhard, A.; Haarmann, N.; Sadowski, G.; Enders, S. Application of PC-SAFT and DGT for the Prediction of Self-Assembly. J. Chem. Eng. Data 2020, 65, 12, 5897–5908. [DOI: 10.1021/acs.jced.0c00781]


Haarmann, N.; Sosa, A.; Ortega, J.; Sadowski, G., Measurement and Prediction of Excess Properties of Binary Mixtures Methyl Decanoate + an Even-Numbered n-Alkane (C6 - C12) at 298.15 K. Journal of Chemical & Engineering Data, 2019. [DOI: 10.1021/acs.jced.9b00185]

Haarmann, N.; Siewert, R.; Samarov, A. A.; Verevkin, S. P.; Held, C.; Sadowski, G. Thermodynamic Properties of Systems Comprising Esters: Experimental Data and Modeling with PC-SAFT and SAFT-γ Mie. Industrial & Engineering Chemistry Research, 58(16), 6841-6849, 2019. [DOI: 10.1021/acs.iecr.9b00714]

Haarmann, N.; Enders, S.; Sadowski, G., Heterosegmental Modeling of Long-Chain Molecules and Related Mixtures Using PC-SAFT: 2. Associating Compounds. Industrial & Engineering Chemistry Research, 58(11), 4625-4643, 2019. [DOI: 10.1021/acs.iecr.9b00157]


Danzer, A.; Enders, S. Comparison of two modelling approaches for the interfacial tension of binary aqueous mixtures. Journal of Molecular Liquids,  266, 309-320, 2018. []

Haarmann, N.; Enders, S.; Sadowski, G. Heterosegmental Modeling of Long-Chain Molecules and Related Mixtures using PC-SAFT: 1. Polar Compounds. Ind. Eng. Chem. Res., 2018. [DOI: 10.1021/acs.iecr.8b03799]

Haarmann, N.; Enders, S.; Sadowski, G. Modeling binary mixtures of water and n-alkanes using PC-SAFT. Fluid Phase Equilibria, 470, 203-211, 2018. []


Last updated:18-01-2022