Publications IMPRS ProEng

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)

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)

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)

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)

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)

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)

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)

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

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)

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)

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)

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)

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)

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)

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

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)

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)

Duvigneau, S.; Willisch-Neumann, A.; Duerr, R.; Kienle, A.: Modeling and Experimental Validation of Poly(3-Hydroxybutyrate-co-3-Hydroxyvalerate) Chain Length Distribution. In: 33rd European Symposium on Computer Aided Process Engineering, pp. 2223 - 2228 (Eds. Kokossis, A.; Georgiadis, M. C.; Pistikopoulos, E.). 33rd European Symposium on Computer Aided Process Engineering, Athen, Greece, June 18, 2023 - June 21, 2023. Elsevier, Amsterdam/Netherlands (2023)

Espinel-Rios, S.; Bettenbrock, K.; Klamt, S.; Avalos, J. L.; Findeisen, R.: Machine learning-supported cybergenetic modeling, optimization and control for synthetic microbial communities. In: 33rd European Symposium on Computer Aided Chemical Engineering, pp. 2601 - 2606 (Eds. Kokossis, A.; Georgiadis, M. C.; Pistikopoulos, E.). 33rd European Symposium on Computer Aided Process Engineering, Athen, Greece, June 18, 2023 - June 21, 2023. Elsevier, Amsterdam, Netherlands (2023)

Espinel-Rios, S.; Kok, R.; Klamt, S.; Avalos, J. L.; Findeisen, R.: Batch-to-Batch Optimization with Model Adaptation Leveraging Gaussian Processes: The Case of Optogenetically Assisted Microbial Consortia. In: International Conference on Control, Automation and Systems, pp. 1292 - 1297. 23rd International Conference on Control, Automation and Systems, ICCAS 2023, Yeosu, Korea, October 17, 2023 - October 20, 2023. IEEE, Boca Raton (2023)

Espinel-Rios, S.; Slaviero, G.; Bettenbrock, K.; Klamt, S.; Findeisen, R.: Monitoring intracellular metabolite concentrations by moving horizon estimation based on kinetic modeling. IFAC-PapersOnLine 56 (2), pp. 4608 - 4613 (2023)

Minor, A.-J.; Goldhahn, R.; Rihko-Struckmann, L.; Sundmacher, K.: Techno-Economic Process Analysis of the Chemical Recycling of Nylon 6 Using Phosphoric Acid. In: 33rd European Symposium on Computer Aided Process Engineering, pp. 2393 - 2398 (Eds. Kokossis, A.; Georgiadis, M. C.; Pistikopoulos, E.). 33rd European Symposium on Computer Aided Process Engineering, Athen, Greece, June 18, 2023 - June 21, 2023. Elsevier, Amsterdam/Netherlands (2023)

Sanchez Medina, E. I.; Sundmacher, K.: Solvent pre-selection for extractive distillation using Gibbs-Helmholtz Graph Neural Networks. In: 33rd European Symposium on Computer Aided Process Engineering, Vol. 52, pp. 2037 - 2042 (Eds. Kokossis, A.; Georgiadis, M.C.; Pistikopoulos, E.). 33rd European Symposium on Computer Aided Process Engineering, Athen, Greece, June 18, 2023 - June 21, 2023. Elsevier, Amsterdam/Netherlands (2023)

Wang, Z.; Zhou, T.; Sundmacher, K.: Molecular Property Targeting for Optimal Solvent Design in Extractive Distillation Processes. In: 33rd European Symposium on Computer Aided Process Engineering: Computer Aided Chemical Engineering, pp. 1247 - 1252 (Eds. Kokossis, A.; Georgiadis, M. C.; Pistikopoulos, E.). 33rd European Symposium on Computer Aided Process Engineering, Athen, Greece, June 18, 2023 - June 21, 2023. Elsevier, Amsterdam/Netherlands (2023)

Bhaskaran, S.; Altaf, H.; Miličić, T.; Vidakovic-Koch, T.; Tsotsas, E.; Vorhauer-Huget, N.: Study of multiphase flow inside the anodic porous transport layer of PEM water electrolyzer based on Lattice Boltzmann and Pore Network Models. EFCE Spotlight Talks - Working Party on Drying, Online (2023)

Alcalá Orozco, E. A.; Huber, N.; Klamt, S.; Rexer, T.; Reichl, U.: A cell-free enzymatic cascade for the synthesis of GDP-fucose - modeling and optimization. GlycoBioTec 2023, Berlin, Germany (2023)

Alcalá Orozco, E. A.; Huber, N.; Klamt, S.; Rexer, T.; Reichl, U.: Development of a cell-free enzymatic cascade for the synthesis of GDP-fucose - modeling and optimization. GlycoBioTec 2023, Berlin, Germany (2023)

Alcalá Orozco, E. A.; Huber, N.; Klamt, S.; Rexer, T.; Reichl, U.: A cell-free enzymatic cascade for the synthesis of GDP-fucose - modeling and optimization. 3^rd Japan-Switzerland-Germany Workshop on Biocatalysis and Bioprocess Development , Aichi (Japan) (2023)

Bhaskaran, S.; Miličić, T.; Vidaković-Koch, T.; Tsotsas , E.; Vorhauer-Huget , N.: Study of two-phase flow inside the anodic porous transport layer of PEM water electrolyzer using Lattice Boltzmann model and Microfluidic experiment. InterPore Young Academy “Porous Media Tea Time Talks” webinar series, Online (2023)

Bhaskaran, S.; Vorhauer, N.; Jankovic, J.: Pore-scale modeling using 3D electron tomography data of the cathode catalyst layer of a PEM fuel cell. InterPore2023 - 15th Annual International Conference on Porous Media, Edinburgh, Scotland (2023)

Bhaskaran, S.; Vorhauer, N.; Jankovic, J.: Pore-scale modeling using 3D electron tomography data of the cathode catalyst layer of a PEM fuel cell. InterPore2023 - 15th Annual International Conference on Porous Media, Edinburgh, Scotland (2023)

Bhaskaran, S.; Vorhauer-Huget, N.; Jankovic, J.: Pore-scale modeling using 3D electron tomography data of the cathode catalyst layer of a PEM fuel cell. InterPore2023 - 15th Annual International Conference on Porous Media, Edinburgh, Scotland (2023)

Chang Dominguez, D.; Dam, A. P.; Richter, T.; Sundmacher, K.: Application of a multirate method to model the degradation of the Iridium Anode Catalyst Layer in a Proton Exchange Membrane Water Electrolyzer. 93rd Annual Meeting of the International Association of Applied Mathematics and Mechanics, Dresden, Germany (2023)

Chang Dominguez, D.; Dam, A. P.; Richter, T.; Sundmacher, K.: Application of a multirate method to model the degradation of the Iridium anode catalyst layer in a proton exchange membrane water electrolyzer. CSE 2023 - Workshop on Computational Science and Engineering, Gross Schwansee, Germany (2023)

Espinel-Rios, S.; Bettenbrock, K.; Klamt, S.; Avalos, J.; Findeisen, R.: Machine learning-supported cybergenetic modeling, optimization and control for synthetic microbial communities. 33rd European Symposium on Computer-Aided Process Engineering (ESCAPE-33), Athens, Greece (2023)

Espinel-Rios, S.; Slaviero, G.; Bettenbrock, K.; Klamt, S.; Findeisen, R.: Monitoring intracellular metabolite concentrations by moving horizon estimation based on kinetic modeling. IFAC World Congress 2023, Yokohama, Japan (2023)

König-Mattern, L.; Sanchez Medina, E. I.; Komarova, A. O.; Linke, S.; Rihko-Struckmann, L.; Luterbacher, J.; Sundmacher, K.: Tailored solvent design for lignin dissolution using graph neural networks. ECCE 14 & ECAB 7: 14th European Congress of Chemical Engineering and 7th European Congress of Applied Biotechnology, Berlin, Germany (2023)

Lehr, A.; Fotovati, M.; Vu, T. G.; Janiga, G.; Seidel-Morgenstern, A.; Thévenin, D.: Compartment model for estimating the residence time distribution behavior for a continuous counter-current extraction process. ECCE14 & ECAB7 – 14th European Congress of Chemical Engineering & 7th European Congress of Applied Biotechnology, Berlin, Germany (2023)

Minor, A.-J.; Goldhahn, R.; Rihko-Struckmann, L.; Sundmacher, K.: Techno-Economic Process Analysis of the Chemical Recycling of Nylon 6 Using Phosphoric Acid. ESCAPE-33, Athens, Greece (2023)

Ponnudurai, A.; Schulze, P.; Lorenz, H.; Seidel-Morgenstern, A.: Separation Strategies for Tailored Molecular Weight Fractionation: The Inherent Complexity of Lignins Polydispersity During Fractional Precipitation. ISIC22 – 22nd International Symposium on Industrial Crystallization, Glasgow, United Kingdom (2023)

Rexer, T.; Hoang Son, T.; Alcalá Orozco, E. A.; Juárez-Osorio, M.; Kleeberg, S.; Reichl, U.: Activated sugar for oligosaccharides synthesis. GlycoBioTec 2023, Berlin, Germany (2023)

Sanchez Medina, E. I.; Ganzer, C.; Antonio , d. R. C.; Matar, O.; Sundmacher, K.: An introductory course of machine learning for chemical engineering students: a prototype. WCCE11 - 11th WORLD CONGRESS OF CHEMICAL ENGINEERING, Buenos Aires, Argentina (2023)

Sanchez Medina, E. I.; Kunchapu, S.; Sundmacher, K.: Predicting activity coefficients at infinite dilution of polymer solutions using Graph Neural Networks. WCCE11 - 11th WORLD CONGRESS OF CHEMICAL ENGINEERING, Buenos Aires, Argentina (2023)

Sanchez Medina, E. I.; Sundmacher, K.: Solvent pre-selection for extractive distillation using Gibbs-Helmholtz Graph Neural Networks. ESCAPE-33, Athens, Greece (2023)

Stein, M.; Schulze-Niemand, E.; Ilter, M.; Naumann, M.: Control and regulation of NF-κB signaling by deubiquitinylases. EU COST Action ProteoCure Annual Meeting, Zagreb, Croatia (2023)

Wang, Z.; Zhou, T.; Sundmacher, K.: Data-driven integrated design of solvents and extractive distillation processes. 2023 AIChE Annual Meeting, Orlando, USA (2023)

Bauer, J.; Boecker, S.; Klamt, S.: A toolbox for designing optimal multi-stage processes. Metabolic Pathway Analysis, Seoul, Korea (2023)

Alcalá Orozco, E. A.; Fiebig, T.; Mahour, R.; Grote, V.; Rexer, T.; Reichl, U.: Development of a cell-free multi-enzyme cascade for the synthesis of CDP-glycerol. GlycoBioTec 2023, Berlin, Germany (2023)

Alcalá Orozco, E. A.; Huber, N.; Klamt, S.; Rexer, T.; Reichl, U.: Development of a cell-free enzymatic cascade for the synthesis of GDP-fucose - modeling and optimization. GlycoBioTec 2023, Berlin, Germany (2023)

Elmaci, D. N.; Stein, M.: The Role of Disulfide Bonds on Structural Integrity of Human TFF1 Domain. CSC Spring School in Computational Chemistry 2023, Espoo, Finland (2023)