Publications IMPRS

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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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

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, 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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External

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.; 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

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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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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Journal Article

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)

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Journal Article

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)

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Journal Article

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

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2021

Journal Article

Abdelsamie, A.; Chi, C.; Nanjaiah, M.; Skenderović, I.; Suleiman, S.; Thévenin, D.: Direct Numerical Simulation of Turbulent Spray Combustion in the SpraySyn Burner: Impact of Injector Geometry. Flow, Turbulence and Combustion 106, pp. 453 - 469 (2021)

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Journal Article

Bechtel, S.; Crothers, A. R.; Weber, A. Z.; Kunz, U.; Turek, T.; Vidaković-Koch, T.; Sundmacher, K.: Advances in the HCl gas-phase electrolysis employing an oxygen-depolarized cathode. Electrochimica Acta 365, 137282 (2021)

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Journal Article

Benner, P.; Khoromskaia, V.; Khoromskij, B.; Kweyu, C. M.; Stein, M.: Regularization of Poisson-Boltzmann Type Equations with Singular Source Terms Using the Range-Separated Tensor Format. SIAM Journal on Scientific Computing 43 (1), pp. A415 - A445 (2021)

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Journal Article

Benner, P.; Trautwein, C.: A Stochastic Maximum Principle for Control Problems Constrained by the Stochastic Navier-Stokes Equations. Applied Mathematics and Optimization 84, pp. 1001 - 1054 (2021)

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Journal Article

Chellappa, S.; Feng, L.; Benner, P.: A Training Set Subsampling Strategy for the Reduced Basis Method. Journal of Scientific Computing 89, 63, 34 pages (2021)

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Journal Article

Chi, C.; Janiga, G.; Thévenin, D.: On-the-fly artificial neural network for chemical kinetics in direct numerical simulations of premixed combustion. Combustion and Flame 226, pp. 467 - 477 (2021)

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Journal Article

Duerr, R.; Duvigneau, S.; Seidel, C.; Kienle, A.; Bück, A.: Multi-rate data fusion for state and parameter estimation in (Bio-)chemical process engineering. Processes 9 (11), 1990 (2021)

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Journal Article

Duvigneau, S.; Kettner, A.; Carius, L.; Griehl, C.; Findeisen, R.; Kienle, A.: Fast, inexpensive, and reliable HPLC method to determine monomer fractions in poly(3-hydroxybutyrate-co-3-hydroxyvalerate). Applied Microbiology and Biotechnology 105, pp. 4743 - 4749 (2021)

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Journal Article

König-Mattern, L.; Linke, S.; Rihko-Struckmann, L.; Sundmacher, K.: Computer-aided solvent screening for the fractionation of wet microalgae biomass. Green Chemistry 23, pp. 10014 - 10029 (2021)

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Journal Article

Meinusch, N.; Kramer, S.; Körner, O.; Wiese, J.; Seick, I.; Beblek, A.; Berges, R.; Illenberger, B.; Illenberger, M.; Uebbing, J. et al.; Wolf, M.; Saake, G.; Benndorf, D.; Reichl, U.; Heyer, R.: Integrated Cycles for Urban Biomass as a Strategy to Promote a CO2-Neutral Society—A Feasibility Study. Sustainability 13 (17), 9505 (2021)

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Journal Article

Paliwal, S.; Panda, D.; Bhaskaran, S.; Vorhauer-Huget, N.; Tsotsas, E.; Surasani, V. K.: Lattice Boltzmann method to study the water-oxygen distributions in porous transport layer (PTL) of polymer electrolyte membrane (PEM) electrolyser. International Journal of Hydrogen Energy 46 (44), pp. 22747 - 22762 (2021)

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Journal Article

Qin, H.; Wang, Z.; Zhou, T.; Song, Z.: Comprehensive Evaluation of COSMO-RS for Predicting Ternary and Binary Ionic Liquid-Containing Vapor–Liquid Equilibria. Industrial & Engineering Chemistry Research 60 (48), pp. 17761 - 17777 (2021)

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Journal Article

Sadeghi, M.; Cascella, F.; Tenberg, V.; Seidel-Morgenstern, A.; Lorenz, H.: Solubility analysis of pharmaceuticals guaifenesin, ketoprofen, and artemisinin in different solvents. Journal of Molecular Liquids 343, 117503 (2021)

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post-print

Journal Article

Triemer, S.; Schulze, M.; Wriedt, B.; Schenkendorf, R.; Ziegenbalg, D.; Krewer, U.; Seidel-Morgenstern, A.: Kinetic analysis of the partial synthesis of artemisinin: Photooxygenation to the intermediate hydroperoxide. Journal of Flow Chemistry 11, pp. 641 - 659 (2021)

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Journal Article

Uebbing, J.; Biegler, L. T.; Rihko-Struckmann, L.; Sager, S.; Sundmacher, K.: Optimization of Pressure Swing Adsorption via a Trust-Region Filter Algorithm and Equilibrium Theory. Computers & Chemical Engineering 151, 107340 (2021)

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Journal Article

Vidaković-Koch, T.; Miličić, T.; Živković, L. A.; Chan, H. S.; Krewer, U.; Petkovska, M.: Nonlinear frequency response analysis: a recent review and perspectives. Current Opinion in Electrochemistry 30, 100851 (2021)

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