Publications IMPRS

Journal Article (329)

2022
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)
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 (accepted)
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)
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)
Journal Article
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)
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 (2022)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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 (2021)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
Journal Article
Vidaković-Koch, T.; Milicic, 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)
2020
Journal Article
Altaf, H.; Vorhauer, N.; Tsotsas, E.; Vidaković-Koch, T.: Steady-State Water Drainage by Oxygen in Anodic Porous Transport Layer of Electrolyzers: A 2D Pore Network Study. Processes 8, 362 (2020)
Journal Article
Bechtel, S.; Bayer, B.; Vidaković-Koch, T.; Wiser, A.; Vogel, H.; Sundmacher, K.: Precise determination of LJ parameters and Eucken correction factors for a more accurate modeling of transport properties in gases. Heat and Mass Transfer 56 (8), pp. 2515 - 2527 (2020)
Journal Article
Bechtel, S.; Vidaković-Koch, T.; Weber, A. Z.; Sundmacher, K.: Model-Based Analysis of the Limiting Mechanisms in the Gas-Phase Oxidation of HCl Employing an Oxygen Depolarized Cathode. Journal of the Electrochemical Society 167, 013537 (2020)
Journal Article
Benner, P.; Trautwein, C.: Optimal Distributed and Tangential Boundary Control for the Unsteady Stochastic Stokes Equations. ESAIM: Control, Optimisation and Calculus of Variations 26, 62, 32 pages (2020)
Journal Article
Cascella, F.; Seidel-Morgenstern, A.; Lorenz, H.: Exploiting Ternary Solubility Phase Diagrams for Resolution of Enantiomers: An Instructive Example. Chemical Engineering and Technology 43 (2), pp. 329 - 336 (2020)
Journal Article
Cascella, F.; Temmel, E.; Seidel-Morgenstern, A.; Lorenz, H.: Efficient resolution of racemic guaifenesin via batch preferential crystallization processes. Organic Process Research & Development 24 (1), pp. 50 - 58 (2020)
Journal Article
Cheema, I. I.; Krewer, U.: Optimisation of the Autothermal NH3 Production Process for Power-to-Ammonia. Processes 8 (1), 38 (2020)
Journal Article
Chellappa, S.; Feng, L.; Benner, P.: Adaptive Basis Construction and Improved Error Estimation for Parametric Nonlinear Dynamical Systems. International Journal for Numerical Methods in Engineering: Special Issue: Credible High-Fidelity and Low-Cost Simulations in Computational Engineering 121 (23), pp. 5320 - 5349 (2020)
Journal Article
Chernev, V.; Vande Wouwer, A.; Kienle, A.: Efficient Simulation of Chromatographic Processes Using the Conservation Element/Solution Element Method. Processes 8, 1316 (2020)
Journal Article
Chi, C.; Abdelsamie, A.; Thévenin, D.: A directional ghost-cell immersed boundary method for incompressible flows. Journal of Computational Physics 404, 109122 (2020)
Journal Article
Creutznacher, R.; Schulze, E.; Wallmann, G.; Peters, T.; Stein, M.; Mallagaray, A.: Chemical-Shift Perturbations Reflect Bile Acid Binding to Norovirus Coat Protein - Recognition Comes in Different Flavors. ChemBioChem: A European Journal of Chemical Biology 21 (7), pp. 1007 - 1021 (2020)
Journal Article
Duvigneau, S.; Dürr, R.; Laske, T.; Bachmann, M.; Dostert, M.; Kienle, A.: Model-based approach for predicting the impact of genetic modifications on product yield in biopharmaceutical manufacturing—Application to influenza vaccine production. PLoS Computational Biology 16 (6), e1007810 (2020)
Journal Article
Engel, S.; Liesche, G.; Sundmacher, K.; Janiga, G.; Thévenin, D.: Optimal Tube Bundle Arrangements in Side-Fired Methane Steam Reforming Furnaces. Frontiers in Energy Research 8, 583346 (2020)
Journal Article
Hertweck, D.; Emenike, V. N.; Spiess, A. C.; Schenkendorf, R.: Rigorous Model-Based Design and Experimental Verification of Enzyme-Catalyzed Carboligation under Enzyme Inactivation. Catalysts 10 (1), 96 (2020)
Journal Article
Himmel, A.; Sager, S.; Sundmacher, K.: Time-minimal set point transition for nonlinear SISO systems under different constraints. Automatica 114, 108806 (2020)
Journal Article
Hosseini, S. A.; Darabiha, N.; Thévenin, D.: Compressibility in lattice Boltzmann on standard stencils: effects of deviation from reference temperature. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378, 20190399 (2020)
Journal Article
Hosseini, S. A.; Eshghinejadfard, A.; Darabiha, N.; Thévenin, D.: Weakly Compressible Lattice Boltzmann Simulations of reacting flows with detailed thermo-chemical models. Computers & Mathematics with Applications 79 (1), pp. 141 - 158 (2020)
Journal Article
Jabarivelisdeh, B.; Carius, L.; Findeisen, R.; Waldherr, S.: Adaptive predictive control of bioprocesses with constraint-based modeling and estimation. Computers & Chemical Engineering 135, 106744 (2020)
Journal Article
Kweyu, C. M.; Feng, L.; Stein, M.; Benner, P.: Fast Solution of the Linearized Poisson-Boltzmann Equation with nonaffine Parametrized Boundary Conditions Using the Reduced Basis Method. Computing and Visualization in Science 23 (1-4), 15, 19 pages (2020)
Journal Article
Laue, V.; Schmidt, O.; Dreger, H.; Xie, X.; Röder, F.; Schenkendorf, R.; Kwade, A.; Krewer, U.: Model‐Based Uncertainty Quantification for the Product Properties of Lithium‐Ion Batteries. Energy Technology 8, 1900201 (2020)
Journal Article
Lilienthal, P.; Tetschke, M.; Schalk, E.; Fischer, T.; Sager, S.: Optimized and Personalized Phlebotomy Schedules for Patients Suffering From Polycythemia Vera. Frontiers in Physiology 11, 328 (2020)
Journal Article
Linke, S.; McBride, K.; Sundmacher, K.: Systematic Green Solvent Selection for the Hydroformylation of Long-Chain Alkenes. ACS Sustainable Chemistry & Engineering 8 (29), pp. 10795 - 10811 (2020)
Journal Article
McBride, K.; Sanchez Medina, E. I.; Sundmacher, K.: Hybrid Semi‐parametric Modeling in Separation Processes: A Review. Chemie Ingenieur Technik 92 (7), pp. 842-855 - 855 (2020)
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