Publications PSE group

Chen, G.; Song, Z.; Qi, Z.; Sundmacher, K.: A scalable and integrated machine learning framework for molecular properties prediction. AIChE Journal 69 (10), e18185 (2023)

Chen, G.; Song, Z.; Qi, Z.; Sundmacher, K.: Generalizing property prediction of ionic liquids from limited labeled data: a one-stop framework empowered by transfer learning. Digital Discovery 2, pp. 591 - 601 (2023)

Cheng, C.; Wei, G.; Zhisong , O.; Sundmacher, K.; Thévenin, D.: Direct numerical simulations of polypropylene gasification in supercritical water. Physics of Fluids 35 (6), 063321 (2023)

Dam, A. P.; Abuthaher, B. Y. A.; Papakonstantinou, G.; Sundmacher, K.: Insights into the Path-Dependent Charge of Iridium Dissolution Products and Stability of Electrocatalytic Water Splitting. Journal of The Electrochemical Society 170, 064504 (2023)

Franz, T.; Papakonstantinou, G.; Sundmacher, K.: Transient hydrogen crossover in dynamically operated PEM water electrolysis cells - A model-based analysis. Journal of Power Sources 559, 232582 (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)

Kopton, J.; Rihko-Struckmann, L.; König-Mattern, L.; Sundmacher, K.: Superstructure optimization of a microalgal biorefinery design with life cycle assessment‐based and economic objectives. Biofuels, Bioproducts and Biorefining 17 (6), pp. 1515 - 1527 (2023)

Maggi, A.; Bremer, J.; Sundmacher, K.: Multi-period optimization for the design and operation of a flexible power-to-methanol process. Chemical Engineering Science 281, 119202 (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)

Peña Arias, I.; Hanke-Rauschenbach, R.; Sundmacher, K.: Electrochemical Performance of a Spatially Distributed ECPrOx Reactor. ECS Advances 2 (3), 034501 (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)

Song, Z.; Chen, J.; Qin, H.; Qi, Z.; Sundmacher, K.: Extending UNIFAC models for solid-liquid equilibria prediction and design of eutectic solvent systems. Chemical Engineering Science 281, 119097 (2023)

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

Xu, J.; Peng, Z.; Rong, S.; Zhao, Q.; Jin, H.; Guo, L.; Zhou, T.; Zhang, X.: Optimal retrofit of a novel multi-component supercritical thermal fluid generation system via thermodynamic analysis. Applied Thermal Engineering 219, 119511 (2023)

Zhang, X.; Hu, Y.; Lyu, H.; Li, J.; Zhou, T.: Multi-level computational screening of anion-pillared metal-organic frameworks for propane and propene separation. Separation and Purification Technology 312, 123378 (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)

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)

Peterson, L.; Bremer, J.; Sundmacher, K.: Hybrid modeling of the catalytic CO2 methanation using process data and process knowledge. In: 33rd European Symposium on Computer Aided Process Engineering, pp. 1489 - 1494 (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. 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)

Zhang, X.; Sundmacher, K.: Optimal Design of Anion-pillared Metal-organic Frameworks for Gas Separation. In: 33rd European Symposium on Computer Aided Process Engineering, pp. 991 - 996 (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 (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)

Hamedi, D.; Ganzer, C.; Sundmacher, K.: Comparative study of hydrogen and natural gas networks: Simulation and network design optimization. WCCE11 - 11th WORLD CONGRESS OF CHEMICAL ENGINEERING, Buenos Aires, Argentina (2023)

Hiremath, S. A.; Batool, I.; Kakanov, M.; Bajcinca, N.; Hegde, C.; Voigt, A.; Sundmacher, K.: Self-Learning Adaptive Robust Control of a Precipitation Process. ECCE 14 & ECAB 7: 14th European Congress of Chemical Engineering and 7th European Congress of Applied Biotechnology, Berlin, Germany (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)

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)

Otrin, L.; Otrin, N.; Bednarz, C.; Sundmacher, K.: Bottom-up assembly of A prokaryotic synthetic cell. SynCell 2023, Minneapolis, USA (2023)

Otrin, L.; Otrin, N.; Bednarz, C.; Sundmacher, K.: Bottom-up assembly of A prokaryotic synthetic cell. N.I.C.E. INTERNATIONAL RENDEZ-VOUS, Nice, France (2023)

Peterson, L.; Bremer, J.; Goyal, P. K.; Gosea, I. V.; Benner, P.; Sundmacher, K.: Learning reduced-order models for dynamic CO2 methanation using operator inference. ESCAPE34 - PSE24, Florence, Italy (accepted)

Peterson, L.; Bremer, J.; Sundmacher, K.: Hybrid modeling of the catalytic CO2 methanation using process data and mechanistic knowledge. ReactEng23: Annual Meeting on Reaction Engineering 2023, Frankfurt am Main (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)

Sundmacher, K.: Integrated computer-aided molecular, material and process design for efficient chemical production systems. 30th Annual Roger Sargent Centre Lecture, London, UK (2023)

Svitnic, T.; Sundmacher, K.: Identifying simple process designs of methanol production from renewables by multi-objective optimization using the FluxMax approach. WCCE11 - 11th WORLD CONGRESS OF CHEMICAL ENGINEERING, Buenos Aires, Argentina (2023)

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

Zhang, X.; Sundmacher, K.: Optimal design of anion-pillared metal-organic frameworks for gas separation. ESCAPE-33, Athens, Greece (2023)

Dam, A. P.; Papakonstantinou, G.; Sundmacher, K.: Influences on Iridium Catalyst Dissolution in Single-Cell PEM Water Electrolysis. EFCF 2023 (European Fuel Cell Forum), Lucerne, Switzerland (2023)

Goldhahn, R.; Minor, A.-J.; Rihko-Struckmann, L.; Sundmacher, K.: Depolymerization of polyamide 6 using ionic liquids with focus on process intensification. 14th International Workshop on Polymer Reaction Engineering (PRE), Potsdam, Germany (2023)

Goldhahn, R.; Minor, A.-J.; Rihko-Struckmann, L.; Sundmacher, K.: Depolymerization of polyamide 6 using ionic liquids with focus on process intensification. 14th European Congress of Chemical Engineering and 7th European Congress of Applied Biotechnology, Berlin, Germany (2023)

Hegde, C.; Voigt, A.; Sundmacher, K.: Towards selective CO2 mineralization to calcite or magnesite applying the pH swing process. 14th European Congress of Chemical Engineering and 7th European Congress of Applied Biotechnology, Berlin, Germany (2023)

Kirschtowski, S.; Kortuz, W.; Rätze, K.; Sundmacher, K.; Hamel, C.: Optimal Design of Experiments for the determination of the Kinetics of the homogeneous rhodium-catalyzed Hydroaminomethylation. Annual Meeting on Reaction Engineering 2023, Frankfurt am Main, Germany (2023)

Peterson, L.; Bremer, J.; Sundmacher, K.: Hybrid modeling of the catalytic CO2 methanation using process data and mechanistic knowledge. ESCAPE-33, Athens, Greece (2023)

Rihko-Struckmann, L.; Kopton, J.; König, L.; Sundmacher, K.: Multi-objective life cycle optimization for sustainable biorefinery design. The 11th Int. Conf. Life Cycle Management, Lille, France (2023)

Sethi, S.; Zhang, X.; Sundmacher, K.: Process-driven solvent screening for efficient extractive distillation: smart of interpolative rational functions. 2023 AIChE Annual Meeting, Orlando, USA (2023)

Tenberg, V.; Rihko-Struckmann, L.; Sundmacher, K.; Lorenz, H.: Purification of ε-Caprolactam Monomers via Crystallization from a Depolymerization Reaction Mixture. ISIC / BACG 2023 Annual Meeting of the British Association of Crystal Growth, Glasgow, UK (2023)