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)

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)

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)

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)

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)

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)

Chernev, V. P.; Santos, L. O.; Wouver, A. V.; Kienle, A.: Model Predictive Control of Simulated Moving Bed Chromatographic Processes Using Conservation Element/Solution Element Method. In: 2022 26th International Conference on System Theory, Control and Computing, ICSTCC 2022 - Proceedings, pp. 355 - 361 (Eds. Barbu, M.; Solea, S.). 26th International Conference on System Theory, Control and Computing, ICSTCC 2022, Sinaia, Romania, October 19, 2022 - October 21, 2022. IEEE, Boca Raton (2022)

Espinel-Rios, S.; Huber, N.; Alcalá Orozco, E. A.; Morabito, B.; Rexer, T.; Reichl, U.; Klamt, S.; Findeisen, R.: Cell-free biosynthesis meets dynamic optimization and control: a fed-batch framework. 9th IFAC Conference on Foundations of Systems Biology in Engineering (FOSBE), Cambridge, MA, August 28, 2022 - August 31, 2022. IFAC-PapersOnLine 55 (23), pp. 92 - 97 (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)

Altaf, H.; Miličić, T.; Bhaskaran, S.; Vidaković-Koch, T.; Tsotsas, T.; Vorhauer-Huget, N.; Kardjilov, .; Arlt, T.; Manke , I.: Investigating the Mass Transport in Porous Transport Layers of PEMWE using Neutron Imaging. Symposium on Insights into Gas Diffusion Electrodes: From Fundamentals to Industrial Applications, Magdeburg, Germany (2022)

Altaf, H.; Vidaković-Koch, T.; Tsotsas , E.; Vorhauer-Huget, N.: In-Situ Neutron Imaging and Pore Network Modeling of Counter Current Mass Transfer inside Porous Transport Layers Used for PEMWE. 241st ECS Meeting, Vancouver, BC, Canada (2022)

Bhaskaran, S.; Miličić, T.; Surasani, V. K.; Tsotsas, E.; Vidaković-Koch, T.; Vorhauer-Huget, N.: A microfluidic experimental study of PEM water electrolyzer cell for the counter-current two-phase flow at the anode side. 242nd ECS Meeting, Atlanta, USA (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)

Chang Dominguez, D.; Dam, A. P.; Richter, T.; Sundmacher, K.: Modelling ACL in PEMWEs using a multiscale method. Peruvian Conference on Scientific Computing, Cusco, Peru (2022)

Chernev, V. P.; Santos, L. O.; Wouwer, A. V.; Kienle, A.: Model Predictive Control of Simulated Moving Bed Chromatographic Processes Using Conservation Element/Solution Element Method. 26th International Conference on System Theory, Control and Computing (ICSTCC), Sinaia, Romania (2022)

Chernev, V. P.; Wouwer, A. V.; Kienle, A.; Santos, L.O.: Control of Simulated Moving Bed Chromatographic Processes. 41st Benelux Meeting on Systems and Control, Brussels, Belgium (2022)

Espinel-Rios, S.; Morabito , B.; Pohlodek, J.; Bettenbrock, K.; Klamt, S.; Findeisen, R.: Optimal control and dynamic modulation of the ATPase gene expression for enforced ATP wasting in batch fermentations. 13th IFAC Symposium on Dynamics and Control of Process Systems, including Biosystems, DYCOPS 2022, Busan, Korea (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)

Huber, N.; Alcalá Orozco, E. A.; Rexer, T.; Reichl, U.; Klamt, S.: Dynamic Modeling and Optimization of a Cell-free Enzymatic Cascade for the Production of GDP-Fucose. ISGSB2022 Conference, Innsbruck, Austria (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)

Martensen, C. J.: Data driven modeling in Julia. 2022 DigiWell Julia Seminar at the University of Southeastern Norway, virtual (2022)

Miličić, T.: Accelerating green hydrogen production: advanced process diagnosis. Falling Walls Science Summit : Wilhelm and Else Heraeus Foundation Symposium for Breakthroughs in Physical Sciences, Berlin, Germany (2022)

Miličić, T.; Altaf, H.; Vorhauer-Huget, N.; Živković, L. A.; Vu-Hoang , T.; Tsotsas, E.; Vidaković-Koch, T.: Influence of Porous Transport Layer Structure on Proton Exchange Membrane Electrolyzer Performance. Symposium on Insights into Gas Diffusion Electrodes: From Fundamentals to Industrial Applications , Magdeburg, Germany (2022)

Miličić, T.; Thanh, V.-H.; Živković, L. A.; Vidaković-Koch, T.: Diagnosis of the Proton Exchange Membrane Water Electrolyzer Performance by Employing a Nonlinear Frequency Response Method. Electrochemistry 2022: At the Interface between Chemistry and Physics, Berlin (2022)

Miličić, T.; Živković, L. A.; Vidaković-Koch, T.: The Application of the Nonlinear Frequency Response Method for the Diagnosis of the Proton Exchange Membrane Water Electrolyzer. 1st Regional Meeting of the International Society of Electrochemistry, Prague, Czech Republic (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)