Publications IMPRS

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)

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)

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)

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)

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)

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)

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)

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)

Milicic, 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)

Nikolić, D.; Seidel, C.; Felischak, M.; Miličić, T.; Kienle, A.; Seidel-Morgenstern, A.; Petkovska, M.: Forced periodic operations of a chemical reactor for methanol synthesis – The search for the best scenario based on Nonlinear Frequency Response Method. Part I Single input modulations. Chemical Engineering Science 248, 117134 (2022)

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)

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)

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)

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)

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)

Wehinger, G. D.; Ambrosetti, M.; Cheula, R.; Ding, Z.-B.; Isoz, M.; Kreitz, B.; Kuhlmann, K.; Kutscherauer, M.; Niyogi, K.; Poissonnier, J. et al.; Réocreux, R.; Rudolf, D.; Wagner, J.; Zimmermann, R.; Bracconi, M.; Freund, H.; Krewer, U.; Maestri, M.: Quo vadis multiscale modeling in reaction engineering? – A perspective. Chemical Engineering Research and Design 184, pp. 39 - 58 (2022)

Zhang, X.; Sethi, S.; Wang, Z.; Zhou, T.; Qi, Z.; Sundmacher, K.: A neural recommender system for efficient adsorbent screening. Chemical Engineering Science 259, 117801 (2022)

Zimmermann, R. T.; Bremer, J.; Sundmacher, K.: Load-flexible fixed-bed reactors by multi-period design optimization. Chemical Engineering Journal 428, 130771 (2022)

Espinel-Rios, S.; Morabito, B.; Bettenbrock, K.; Findeisen, R.: Soft sensor for monitoring dyamic changes in cell composition. 9th IFAC Conference on Foundations of Systems Biology in Engineering (FOSBE), Cambridge, MA, August 28, 2022 - August 31, 2022. IFAC-PapersOnLine 55 (23), pp. 98 - 103 (2022)

Lehr, A.; Janiga, G.; Seidel-Morgenstern, A.; Thévenin, D.: Numerical study on the solid phase residence time distribution in a counter-current screw extractor. 32nd European Symposium on Computer Aided Process Engineering, Toulouse, France, June 12, 2022 - June 15, 2022. 32nd European Symposium on Computer Aided Process Engineering, pp. 13 - 18 (2022)

Lehr, A.; Janiga, G.; Seidel-Morgenstern, A.; Thevenin, D.: Numerical study on the solid-liquid residence time distribution in a counter-current screw extractor. In: Proceedings of the Conference on Modelling Fluid Flow CMFF’22, pp. 273 - 281 (Ed. Vad, J.). Conference on Modelling Fluid Flow (CMFF’22) The 18th International Conference on Fluid Flow Technologies, Budapest, Hungary, August 30, 2022 - September 02, 2022. Budapest University of Technology and Economics, Budapest, Hungary (2022)

Wang, Z.; Zhou, T.; Sundmacher, K.: A Novel Machine Learning-Based Optimization Approach for the Molecular Design of Solvents. In: 32nd European Symposium on Computer Aided Process Engineering, pp. 1477 - 1482. 32nd European Symposium on Computer Aided Process Engineering : ESCAPE 32, Toulouse, France, June 12, 2022 - June 15, 2022. Elsevier (2022)

Zhou, T.; Wang, Z.; Sundmacher, K.: A New Machine Learning Framework for Efficient MOF Discovery: Application to Hydrogen Storage. In: 14th International Symposium on Process Systems Engineering:, pp. 1807 - 1812 (Eds. Yamashita, Y.; Kano, M.). 14th International Symposium on Process Systems Engineering - PSE 2021+, Kyoto, Japan, June 19, 2022 - June 23, 2022. Elsevier (2022)

Zimmermann, R. T.; Bremer, J.; Sundmacher, K.: Optimal Catalyst-Reactor Design for Load-Flexible CO2 Methanation by Multi-Period Design Optimization. In: 14th International Symposium on Process Systems Engineering:, pp. 841 - 846 (Eds. Yamashita, Y.; Kano, M.). 14th International Symposium on Process Systems Engineering - PSE 2021 +, Kyoto, Japan, June 19, 2022 - June 23, 2022. Elsevier (2022)

Bremer, J.; Zimmermann, R. T.; Sundmacher, K.: New Insights on Fixed-Bed Reactor Dynamics Via Real-Time Distributed Temperature Sensing. 2022 AIChE Annual Meeting, Phoenix, USA (2022)

Gänsch, J.; Cascella, F.; Lorenz, H.; Seidel-Morgenstern, A.: Potential and Limitations of Fluidized Bed Crystallization for Continuous Enantioseparation. WCPT9 - 9th World Congress on Particle Technology, Madrid, Spain (2022)

Ilter, M.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Conformational Transitions in the Catalytic Cycle of Cezanne-1. 17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop, Garmisch-Partenkirchen, Germany (2022)

König-Mattern, L.; Komarova, A.; Linke, S.; Rihko-Struckmann, L.; Luterbacher, J.; Sundmacher, K.: Computational solvent screening for the organosolv fractionation of lignocellulosic biomass. ISGC 2022: International Symposium on Green Chemistry, La Rochelle, France (2022)

König-Mattern, L.; Linke, S.; Rihko-Struckmann, L.; Sundmacher, K.: Lipid extraction in microalgal biorefineries: A COSMO-RS approach. 18th International Conference on Renewable Resources and Biorefineries, Bruges, Belgium (2022)

Lehr, A.; Janiga, G.; Seidel-Morgenstern, A.; Thevenin, D.: Numerical study on the solid-liquid residence time distribution in a counter-current screw extractor. CMFF22 - 18th Conference on Modelling Fluid Flow, Budapest, Hungary (2022)

Ponnudurai, A.; Schulze, P.; Lorenz, H.; Seidel-Morgenstern, A.: Lignin valorization: targeted molecular weight fractionation and absolute molar mass determination. 16th European Workshop on Lignocellulosics and Pulp, Gothenburg, Sweden (2022)

Ponnudurai, A.; Schulze, P.; Seidel-Morgenstern, A.; Lorenz, H.: Tailored Molecular Weight Fractionation of Lignin: Refining Organosolv Lignin for Valuable Products. ISGC 2022, La Rochelle, France (2022)

Ponnudurai, A.; Schulze, P.; Seidel-Morgenstern, A.; Lorenz, H.: Fractionation of Lignin: Refining Organosolv Lignin for Valuable Biobased Products. ProcessNet and DECHEMA-BioTechNet Jahrestagungen 2022, Aachen, Germany (2022)

Ponnudurai, A.; Schulze, P.; Seidel-Morgenstern, A.; Lorenz, H.: Valorization of Lignin: Development Towards a Continuous Fractionation by Precipitation Process. AIChE Annual Meeting 2022, Phoenix, Arizona, USA (2022)

Seidel-Morgenstern, A.; Vu, T. G.; Triemer, S.; Wünsche, S.; Lee, J. W.; Lorenz, H.: Provision and purification of artemisinin for the production of potent anti-malaria drugs. Journées Scientifiques de l’Association Française de l'Adsorption, Virtually (2022)

Wang, Z.; Zhou, T.; Sundmacher, K.: A Novel Machine Learning-Based Optimization Approach for the Molecular Design of Solvents. ESCAPE-32, Toulouse, France (2022)

Zimmermann, R. T.; Bremer, J.; Sundmacher, K.: Optimal Catalyst-Reactor Design for Load-Flexible CO2 Methanation by Multi-Period Design Optimization. 14th International Symposium on Process Systems Engineering (PSE2021+), Kyoto, Japan (2022)

Zimmermann, R. T.; Bremer, J.; Sundmacher, K.: Prototyping 'Egg-Yolk' and 'Egg-White' Catalyst Pellets for Exothermic Reactions. 2022 AIChE Annual Meeting, Phoenix, USA (2022)

Zimmermann, R. T.; Weber, S.; Bremer, J.; Idakiev, V.; Sheppard, T.; Mörl, L.; Sundmacher, K.: Prototyping Core-Shell Catalyst Particles for Exothermic Reactions. Annual Meeting on Reaction Engineering 2022, Würzburg, Germany (2022)

An, X.; Hayat, A.; Lee, J. W.; Qamar, S.; Warnecke, G.; Seidel-Morgenstern, A.: Development of Temperature Gradients in Preparative Liquid Chromatography and their Potential in Combination with Solvent Gradients. SPICA 2022 – 18th International Symposium on Preparative and Industrial Chromatography and Allied Techniques, Lisbon, Portugal (2022)

Ilter, M.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Conformational Transitions in the Catalytic Cycle of Cezanne‐1. Hybrid Workshop "Computer Simulation and Therory of Macromolecules", Hünfeld, Germany (2022)

Ilter, M.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Conformational Transitions in the Catalytic Cycle of Cezanne-1. Konferenz XI. ZOMES, Magdeburg, Germany (2022)

Ilter, M.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Conformational Transitions in the Catalytic Cycle of Cezanne-1. EMBO Workshop - Ubiquitin and ubiquitin-like proteins in health and diseases, Cavtat, Croatia (2022)

König-Mattern, L.; Linke, S.; Rihko-Struckmann, L.; Sundmacher, K.: Computer-aided solvent selection for the design of sustainable biorefinery processes. SmartProSys Symposium, Online (2022)

Lehr, A.; Janiga, G.; Seidel-Morgenstern, A.; Thevenin, D.: Numerical study on the solid phase residence time distribution in a counter-current screw extractor. ESCAPE-32 - 32nd European Symposium on Computer Aided Process Engineering, Toulouse, France (2022)

Lehr, A.; Janiga, G.; Thévenin, D.; Seidel-Morgenstern, A.: Untersuchung des flüssigen Verweilzeitverhaltens in einem fest-flüssig Schnecken-Extraktor im Gegenstromprinzip anhand von Experimenten und CFD. Jahrestreffen der ProcessNet-Fachgruppen Computational Fluid Dynamics, Mischvorgänge, Agglomerations- und Schüttguttechnik 2022, Leipzig, Germany (2022)

Ponnudurai, A.; Schulze, P.; Seidel-Morgenstern, A.; Lorenz, H.: Tailored Molecular Weight Fractionation of Lignin: Refining Organosolv Lignin for Valuable Products. Gordon Research Conference: Realizing Lignin's Potential in Biorefining by Bridging Plant Biology, Chemistry and Engineering, Easton, MA, USA (2022)

Ponnudurai, A.; Schulze, P.; Seidel-Morgenstern, A.; Lorenz, H.: Lignin Fractionation: Development Towards a Continuous Precipitation Process. BIWIC 2022 - 27th International Workshop on Industrial Crystallization, Espoo, Finland (2022)

Sanchez Medina, E. I.; Linke, S.; Stoll, M.; Sundmacher, K.: Predicting Activity Coefficients at Infinite Dilution Using Hybrid Residual Graph Neural Networks. 2022 AIChE Annual Meeting, Phoenix, USA (2022)

Zhou, T.; Wang, Z.; Sundmacher, K.: A New Machine Learning Framework for Efficient MOF Discovery: Application to Hydrogen Storage. 14th International Symposium on Process Systems Engineering: PSE 2021+, Kyoto, Japan (2022)