Publications IMPRS ProEng

Journal Article

Goldhahn, R.; Minor, A.-J.; Rihko-Struckmann, L.; Ohl , S.-W.; Pfeiffer, P.; Ohl, C.-D.; Sundmacher, K.: Recycling of Bulk Polyamide 6 by Dissolution- Precipitation in CaCl2-EtOH-H2O Mixtures. Recycling 10 (1), 5 (2025)

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Journal Article

Ilter, M.; Escorcia Cabrera, A.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Activation and Reactivity of the Deubiquitinylase OTU Cezanne-2 from MD Simulations and QM/MM Calculations. Journal of Chemical Information and Modeling 65 (2), pp. 921 - 936 (2025)

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Journal Article

Ponnudurai, A.; Schulze, P.; Seidel-Morgenstern, A.; Lorenz, H.: LigniFrac: Proof of concept of a scalable continuous lignin fractionation process. Chemical Engineering Journal, 161113 (2025)

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Journal Article

Qin, H.; Wang, Z.; Ruan, J.; Wei, F.; Yuan, Z.; Jiao, W.; Qi, G.; Liu, Y.: Integrating machine learning model and computer-aided molecular design toward rational ionic liquid selection for separating fluorinated refrigerants. Separation and Purification Technology 356 (Part A), 129796 (2025)

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Journal Article

Sethi, S.; Zhang, X.; Sundmacher, K.: Process-driven solvent screening for efficient extractive distillation using interpolative rational functions. Chemical Engineering Science 301, 120675 (2025)

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2024

Journal Article

Benner, P.; Goyal, P. K.: Balanced Truncation Model Order Reduction For Quadratic-Bilinear Control Systems. Advances in Computational Mathematics 50, 88 (2024)

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Journal Article

Bhandari, S.; Lorenz, H.; Seidel-Morgenstern, A.: Shortcut model to evaluate the performance of continuous preferential crystallization for conglomerates forming chiral systems. Chemical Engineering Science 299, 120539 (2024)

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Journal Article

Bhaskaran, S.; Miličić, T.; Vidaković-Koch, T.; Kumar Surasani , V.; Tsotsas, E.; Vorhauer-Huget, N.: Model PEM water electrolyzer cell for studies of periodically alternating drainage/imbibition cycles. International Journal of Hydrogen Energy 77, pp. 1432 - 1442 (2024)

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Journal Article

Espinel-Rios, S.; Behrendt, G.; Bauer, J.; Morabito, B.; Pohlodek, J.; Schütze, A.; Findeisen, R.; Bettenbrock, K.; Klamt, S.: Experimentally implemented dynamic optogenetic optimization of ATPase expression using knowledge-based and Gaussian-process-supported models. Process Biochemistry (143), pp. 174 - 185 (2024)

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Journal Article

Espinel-Rios, S.; Morabito, B.; Pohlodek, J.; Bettenbrock, K.; Klamt, S.; Findeisen, R.: Toward a modeling, optimization, and predictive control framework for fed-batch metabolic cybergenetics. Biotechnology and Bioengineering 121 (1), pp. 366 - 379 (2024)

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Journal Article

Huber, N.; Alcalá Orozco, E. A.; Rexer, T.; Reichl, U.; Klamt, S.: Model-based optimization of cell-free enzyme cascades exemplified for the production of GDP-fucose. Metabolic Engineering 81, pp. 10 - 25 (2024)

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Journal Article

König-Mattern, L.; Sanchez Medina, E. I.; Komarova, A. O.; Linke, S.; Rihko-Struckmann, L.; Luterbacher, J. S.; Sundmacher, K.: Machine learning-supported solvent design for lignin-first biorefineries and lignin upgrading. Chemical Engineering Journal 495, 153524 (2024)

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Journal Article

Miličić, T.; Muthunayakage, K.; Vũ, T. H.; Ritschel, T. K.S.; Živković, L. A.; Vidaković-Koch, T.: The nonlinear frequency response method for the diagnosis of PEM water electrolyzer performance. Chemical Engineering Journal 496, 153889 (2024)

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Journal Article

Ponnudurai, A.; Schulze, P.; Seidel-Morgenstern, A.; Lorenz, H.: Effect of feed concentration in solvent/anti-solvent precipitation fractionation of lignin: Impact on lignins structure-property correlations. Separation and Purification Technology 337, 126343 (2024)

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Journal Article

Ponnudurai, A.; Schulze, P.; Seidel-Morgenstern, A.; Lorenz, H.: Corrigendum to “Effect of feed concentration in solvent/anti-solvent precipitation fractionation of lignin: Impact on lignins structure-property correlations” [Sep. Purif. Technol. 337 (2024) 126343]. Separation and Purification Technology 345, 128114 (2024)

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Journal Article

Vhora, K.; Thévenin, D.; Janiga, G.; Sundmacher, K.: CFD Analysis of the Flow in Schwarz‐D TPMS Structures for Engineering Applications. Chemie Ingenieur Technik 96, pp. 1683 - 1696 (2024)

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2023

Journal Article

Alcalá Orozco, E. A.; Grote, V.; Fiebig, T.; Klamt, S.; Reichl, U.; Rexer, T.: A Cell‐Free Multi‐enzyme Cascade Reaction for the Synthesis of CDP‐Glycerol. ChemBioChem: A European Journal of Chemical Biology 24 (21), e202300463 (2023)

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Journal Article

Altaf, H.; Miličić, T.; Vidaković-Koch, T.; Tsotsas, E.; Tengattini, A.; Kardjilov, N.; Arlt, T.; Manke, I.; Vorhauer-Huget, N.: Neutron Imaging Experiments to Study Mass Transport in Commercial Titanium Felt Porous Transport Layers. Journal of The Electrochemical Society 170, 064507 (2023)

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Journal Article

Chellappa, S.; Feng, L.; de la Rubia, V.; Benner, P.: Inf-Sup-Constant-Free State Error Estimator for Model Order Reduction of Parametric Systems in Electromagnetics. IEEE Transactions on Microwave Theory and Techniques 71 (11), pp. 4762 - 4777 (2023)

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post-print

Journal Article

Ilter, M.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Structural Dynamics of Lys11-Selective Deubiquitinylase Cezanne-1 during the Catalytic Cycle. Journal of Chemical Information and Modeling 63 (7), pp. 2084 - 2094 (2023)

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Journal Article

König-Mattern, L.; Komarova, A. O.; Ghosh, A.; Linke, S.; Rihko-Struckmann, L.; Luterbacher, J.; Sundmacher, K.: High-throughput computational solvent screening for lignocellulosic biomass processing. Chemical Engineering Journal 452, 139476 (2023)

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Journal Article

Kour, K.; Dolgov, S.; Stoll, M.; Benner, P.: Efficient Structure-preserving Support Tensor Train Machine. Journal of Machine Learning Research 24 (4), pp. 1 - 22 (2023)

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Journal Article

Lehr, A.; Vu, T. G.; Janiga, G.; Seidel-Morgenstern, A.; Thévenin, D.: Experimental investigation of the residence time distribution in a screw-type apparatus designated to extract artemisinin. Chemical Engineering and Processing - Process Intensification 187, 109337 (2023)

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Journal Article

Miličić, T.; Sivasankaran, M.; Blümner, C.; Sorrentino, A.; Vidaković-Koch, T.: Pulsed electrolysis – explained. Faraday Discussions 246, pp. 179 - 197 (2023)

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Journal Article

Minor, A.-J.; Goldhahn, R.; Rihko-Struckmann, L.; Sundmacher, K.: Chemical Recycling Processes of Nylon 6 to Caprolactam: Review and Techno-Economic Assessment. Chemical Engineering Journal 474, 145333 (2023)

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Journal Article

Ponnudurai, A.; Schulze, P.; Seidel-Morgenstern, A.; Lorenz, H.: Fractionation and Absolute Molecular Weight Determination of Organosolv Lignin and Its Fractions: Analysis by a Novel Acetone-Based SEC─MALS Method. ACS Sustainable Chemistry & Engineering 11 (2), pp. 766 - 776 (2023)

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Journal Article

Rätze, K.; Kortuz, W.; Kirschtowski, S.; Jokiel, M.; Hamel, C.; Sundmacher, K.: Optimal experimental design for the identification of a reaction kinetic model for the hydroaminomethylation of 1-decene in a thermomorphic multiphase system. Chemical Engineering Journal 469, 143713 (2023)

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Journal Article

Sanchez Medina, E. I.; Kunchapu, S.; Sundmacher, K.: Gibbs–Helmholtz Graph Neural Network for the Prediction of Activity Coefficients of Polymer Solutions at Infinite Dilution. The Journal of Physical Chemistry A 127, pp. 9863 - 9873 (2023)

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Journal Article

Sanchez Medina, E. I.; Linke, S.; Stoll, M.; Sundmacher, K.: Gibbs–Helmholtz graph neural network: capturing the temperature dependency of activity coefficients at infinite dilution. Digital Discovery 2 (3), pp. 781 - 798 (2023)

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Journal Article

Sorrentino, A.; Patel, B.; Gosea, I. V.; Antoulas, A. C.; Vidaković-Koch, T.: Determination of the distribution of relaxation times through Loewner framework: A direct and versatile approach. Journal of Power Sources 585, 233575 (2023)

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Journal Article

Wang, Z.; Zhou, T.; Sundmacher, K.: Data‐driven integrated design of solvents and extractive distillation processes. AIChE Journal 69 (12), e18236 (2023)

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Journal Article

Zhou, T.; Gui, C.; Sun, L.; Hu, Y.; Lyu, H.; Wang, Z.; Song, Z.; Yu, G.: Energy Applications of Ionic Liquids: Recent Developments and Future Prospects. Chemical Reviews 123, pp. 12170 - 12253 (2023)

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Journal Article

Zimmermann, R. T.; Weber, S.; Bremer, J.; Idakiev, V.; Pashminehazar, R.; Sheppard, T. L.; Mörl, L.; Sundmacher, K.: Core–shell catalyst pellets for effective reaction heat management. Chemical Engineering Journal 457, 140921 (2023)

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2022

Journal Article

Abel, K. L.; Beger, T.; Poppitz, D.; Zimmermann, R. T.; Kuschel, O.; Sundmacher, K.; Gläser, R.: Monolithic Al2O3 Xerogels with Hierarchical Meso‐/Macropore System as Catalyst Supports for Methanation of CO₂. ChemCatChem 14 (15), e202200288 (2022)

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Journal Article

An, X.; Hayat, A.; Lee, J. W.; Qamar, S.; Warnecke, G.; Seidel-Morgenstern, A.: Analysis and experimental demonstration of temperature step gradients in preparative liquid chromatography. Journal of Chromatography A 1665, 462831 (2022)

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Journal Article

Bhandari, S.; Carneiro, T.; Lorenz, H.; Seidel-Morgenstern, A.: Shortcut Model for Batch Preferential Crystallization Coupled with Racemization for Conglomerate-Forming Chiral Systems. Crystal Growth & Design 22 (7), pp. 4094 - 4104 (2022)

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Journal Article

Bhaskaran, S.; Pandey, D.; Panda, D.; Paliwal, S.; Vorhauer, N.; Tsotsas, E.; Surasani, V. K.: Study on film effects during isothermal drying of square capillary tube using Lattice Boltzmann method. Drying Technology 40 (4), pp. 735 - 747 (2022)

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Journal Article

Bhaskaran, S.; Pandey, D.; Surasani, V. K.; Tsotsas, E.; Vidaković-Koch, T.; Vorhauer-Huget, N.: LBM studies at pore scale for graded anodic porous transport layer (PTL) of PEM water electrolyzer. International Journal of Hydrogen Energy 47 (74), pp. 31551 - 31565 (2022)

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Journal Article

de la Rubia, V.; Chellappa, S.; Feng, L.; Benner, P.: Fast A Posteriori State Error Estimation for Reliable Frequency Sweeping in Microwave Circuits via the Reduced-Basis Method. IEEE Transactions on Microwave Theory and Techniques 70 (11), pp. 5172 - 5184 (2022)

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Journal Article

Duvigneau, S.; Dürr, R.; Wulkow, M.; Kienle, A.: Multiscale modeling of the microbial production of polyhydroxyalkanoates using two carbon sources. Computers and Chemical Engineering 160, 107740 (2022)

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Journal Article

Hessel, V.; Tran, N. N.; Asrami, M. R.; Tran, Q. D.; Van Duc Long, N.; Escribà-Gelonch, M.; Tejada, J. O.; Linke, S.; Sundmacher, K.: Sustainability of green solvents – review and perspective. Green Chemistry 24, pp. 410 - 437 (2022)

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Journal Article

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)

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Journal Article

Miličić, T.; Altaf, H.; Vorhauer-Huget, N.; Zivkovic, L.; Tsotsas, E.; Vidaković-Koch, T.: Modeling and Analysis of Mass Transport Losses of Proton Exchange Membrane Water Electrolyzer. Processes 10 (11), 2417 (2022)

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Journal Article

Panda, D.; Bhaskaran, S.; Paliwal, S.; Kharaghani, A.; Tsotsas, E.; Surasani, V. K.: Pore-scale physics of drying porous media revealed by Lattice Boltzmann simulations. Drying Technology 40 (6), pp. 1114 - 1129 (2022)

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Journal Article

Sanchez Medina, E. I.; Linke, S.; Stoll, M.; Sundmacher, K.: Graph neural networks for the prediction of infinite dilution activity coefficients. Digital Discovery 1 (3), pp. 216 - 225 (2022)

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Journal Article

Schulze-Niemand, E.; Naumann, M.; Stein, M.: Substrate‐assisted activation and selectivity of the bacterial RavD effector deubiquitinylase. Proteins: Structure, Function, and Bioinformatics 90 (4), pp. 947 - 958 (2022)

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Journal Article

Wang, Z.; Zhou, T.; Sundmacher, K.: Interpretable machine learning for accelerating the discovery of metal-organic frameworks for ethane/ethylene separation. Chemical Engineering Journal 444, 136651 (2022)

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Journal Article

Wang, Z.; Zhou, Y.; Zhou, T.; Sundmacher, K.: Identification of Optimal Metal-Organic Frameworks by Machine Learning: Structure Decomposition, Feature Integration, and Predictive Modeling. Computers & Chemical Engineering 160, 107739 (2022)

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post-print

supplementary-material

Journal Article

Weber, S.; Zimmermann, R. T.; Bremer, J.; Abel, K. L.; Poppitz, D.; Prinz, N.; Ilsemann, J.; Wendholt, S.; Yang, Q.; Pashminehazar, R. et al.; Monaco, F.; Cloetens, P.; Huang, X.; Kübel, C.; Kondratenko, E.; Bauer, M.; Bäumer, M.; Zobel, M.; Gläser, R.; Sundmacher, K.; Sheppard, T. L.: Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation. ChemCatChem 14 (8), e202101878 (2022)

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