Collaborative Research Center/Transregio 63

"Integrated Chemical Processes in Liquid Multiphase Systems"

>Research>Project Area B>Project B9

B9 Integrated design of thermomorphic multicomponent systems (TMS) and separation processes for the efficient recovery of homogeneous catalysts and solvents

Sub-Coordinators: Prof. Dr.-Ing. Achim Kienle     Prof. Dr.-Ing. Kai Sundmacher

Researchers: M. Sc. Tobias Keßler, M. Sc. Steffen Linke

State of the art

The rational selection of optimal solvents for a chemical process is a challenging problem in process design. The conventional procedure is to select a solvent during process development and to perform optimization of the solvent type afterwards. In integrated solvent and process design these two steps are performed simultaneously in order to account for the influence of the solvent structure on the performance of the entire production process in one single step. This, however, requires advanced solution strategies to solve large-scale mixed-integer problems (MINLP) resulting from model-based integrated solvent and process design.

The objective function in process design is conventionally based exclusively on economic criteria. Important aspects regarding ecological aspects are often ignored. But for a process to be considered as “sustainable”, it should be optimized economically as well as ecologically.

Figure 1: Main objectives of B9: Use of green solvents in consideration of sustainability and economics at process level

Research goals
Connected projects within Collaborative Research Centre/Transregio 63

A3 (Hamel, Seidel-Morgenstern): Mechanistic and Kinetic Investigations of the Isomerization, Hydroformylation and Hydroesterification of Petrochemicals and Oleochemicals in Multiphase Fluid Systems
A4 (Sadowski, Stein): Reaction Kinetics and Phase Equilibria in Complex Mixtures
A11 (Seidensticker, Vogt): Homogeneously catalyzed reductive amination of long-chain aldehydes and hydroaminomethylation of long-chain alkenes with integrated catalyst separation in thermoregulated phase 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
D1 (Engell, Sadowski, Sundmacher): Fast model-based design of chemical processes with several liquid phases


Recent Publications


Keßler, T.; Kunde, C.; Linke, S.; Sundmacher, K.; Kienle, A. Integrated Computer-Aided Molecular and Process Design: Green Solvents for the Hydroformylation of Long-Chain Olefines. Chemical Engineering Science, 249, 117243, 2022 [DOI:10.1016/j.ces.2021.117243] 

Kunde, C.; Méndez M.; Kienle A. Deterministic global optimization of multistage layer melt crystallization using surrogate models and reduced space formulations. Computer-Aided Chemical Engineering, 51, 727-732, 2022. [in press ISBN: 9780323958790]


Sanchez Medina, E. I.; Linke, S.; Sundmacher, K. Prediction of Bioconcentration factors (BCF) using Graph Neural Networks. Computer Aided Chemical Engineering, 50, 991-997, 2021. [DOI:10.1016/B978-0-323-88506-5.50153-4]


Linke, S.; McBride, K.; Sundmacher, K. Systematic Green Solvent Selection for the Hydroformylation of Long-Chain Alkenes. ACS Sustainable Chemistry & Engineering, 8 (29), 10795-10811, 2020. [DOI: 10.1021/acssuschemeng.0c02611]

Keßler, T.; Kunde, C.; Linke, S.; McBride, K.; Sundmacher, K.; Kienle, A. Computer Aided Molecular Design of Green Solvents for the Hydroformylation of Long-Chain Olefines; Computer Aided Chemical Engineering, 48, 745-750, 2020. []

McBride, K.; Edgar Ivan Sanchez Medina, E. I.; Sundmacher, K. Hybrid Semi-parametric Modeling in Separation Processes: A Review. Chem. Ing. Tech. 92 (7), 1-15, 2020. []


Jokiel, M.; Kaiser, N. M.; Kováts, P.; Mansour, M.; Zähringer, K.; Nigam, K. D.P.; Sundmacher, K. Helically coiled segmented flow tubular reactor for the hydroformylation of long-chain olefins in a thermomorphic multiphase system. Chemical Engineering Journal, 377, 120060,  2019. []

Keßler, T.; Kunde, C.; McBride, K.; Mertens, N.; Michaels, D.; Sundmacher, K.; Kienle, A. Global Optimization of Distillation Columns using Explicit and Implicit Surrogate Models. Chemical Engineering Science, 197, 235-245, 2019. []

Keßler, T.; Kunde, C.; Linke, S.; McBride, K.; Sundmacher, K.; Kienle, A. Systematic Selection of Green Solvents and Process Optimization for the Hydroformylation of Long-Chain Olefines. Processes, 7(12), 882, 2019. []

Kunde, C.; Keßler, T.; Linke, S.; McBride, K.; Sundmacher, K.; Kienle, A. Surrogate Modeling for Liquid–Liquid Equilibria Using a Parameterization of the Binodal Curve. Processes, 7, 753, 2019. []

McBride, K.; Sundmacher, K. Overview of Surrogate Modeling in Chemical Process Engineering. Chemie Ingenieur Technik 91, 228-239, 2019. []

Zhou, T.; McBride, K.; Linke, S.; Song, Z.; Sundmacher, K. Computer-aided solvent selection and design for efficient chemical processes. Current Opinion in Chemical Engineering, 27, 35-44, 2019. []


Keßler, T.; Kunde, C.; Mertens, N.; Michaels, D.; Kienle, A. Global optimization of distillation columns using surrogate models. SN Applied Sciences, 1,11, 2018. []

Kunde, C.; Kienle, A. Global optimization of multistage binary separation networks. Chemical Engineering and Processing - Process Intensification, 131, 164-177, 2018. []

McBride, K.; Linke, S.; Xu, S.; Sundmacher, K. Computer Aided Design of Green Thermomorphic Solvent Systems for Homogeneous Catalyst Recovery. Computer Aided Chemical Engineering, 44, 1783-1788, 2018. []


Last updated:22-06-2022