Publications PSE group

2.

Journal Article

Qin, H.; Zhang, X.; Ruan, J.; Sundmacher, K.: Screen ammonium‐based deep eutectic solvents forCO2capture: ExtendedUNIFAC‐DES, calibratedCOSMO‐RS, and experiment. AIChE Journal 72 (2), e70121 (2026)

MPG.PuRe

3.

Journal Article

Sanchez Medina, E. I.; Sundmacher, K.: Graph Neural Networks embedded into Margules model for vapor-liquid equilibria prediction. Fluid Phase Equilibria 599, 114520 (2026)

MPG.PuRe

ZIP

4.

Journal Article

Beer, K.; Böcher, M.; Ganzer, C.; Blöbaum, A.; Engel, L.; De Paula Sieverding, T.; Sundmacher, K.; Matthies, E.: Forest-based bioeconomy and bio-based chemical production in the European Union: Policy issues, institutions, actors, and instruments in a changing forest policy subsystem. Forest Policy and Economics 177, 103521 (2025)

MPG.PuRe

5.

Journal Article

Chang Dominguez, D.; Dam, A. P.; Richter, T.; Sundmacher, K.; Alia, S. M.: Application of a Temporal Multiscale Method for Efficient Simulation of Degradation in PEM Water Electrolysis under Dynamic Operation. Computers and Chemical Engineering 198, 109083 (2025)

MPG.PuRe

pre-print

6.

Journal Article

Dam, A. P.; Franz, T.; Papakonstantinou, G.; Sundmacher, K.: Catalyst Dissolution in Pem Water Electrolysis: Influence of Time, Current Density and Iridium Ion Transport in Single-Pass and Recirculation Water Flow Modes. Applied Catalysis B: Environment and Energy 365, 124946 (2025)

MPG.PuRe

7.

Journal Article

Duch, K.; Kozachynskyi, V.; Rätze, K. H. G.; Illner, M.; Sundmacher, K.; Repke, J.-U.: Enhancing Reactive Microemulsion Processes: Dynamic Optimization and Cyclic Semibatch Operation for the Reductive Amination of Undecanal in a Mini-Plant. Industrial & Engineering Chemistry Research 64, pp. 520 - 534 (2025)

MPG.PuRe

8.

Journal Article

Franz, T.; Miličić, T.; Papakonstantinou, G.; Vidaković-Koch, T.; Sundmacher, K.: On the origin of low-frequency inductive loops in the impedance spectra of proton exchange membrane water electrolyzers. Journal of Power Sources 655, 237981 (2025)

MPG.PuRe

9.

Journal Article

Ganzer, C.; Patrizio, P.; Mac Dowell, N.: Net zero in power and industry—creating or destroying value and jobs? iScience 28 (4), 112185 (2025)

MPG.PuRe

10.

Journal Article

Goldhahn, R.; Minor, A.-J.; Rihko-Struckmann, L.; Ohl , S.-W.; Pfeiffer, P.; Ohl, C.-D.; Sundmacher, K.: Recycling of Bulk Polyamide 6 by Dissolution- Precipitation in CaCl2-EtOH-H2O Mixtures. Recycling 10 (1), 5 (2025)

MPG.PuRe

pre-print

11.

Journal Article

Jamali, D.H.; Ganzer, C.; Sundmacher, K.: Hydrogen network topology optimization by MINLP: Comparing retrofit with new-built design scenarios. Applied Energy 400, 126292 (2025)

MPG.PuRe

12.

Journal Article

Komarova, A. O.; Warne, C. M.; Pétremand, H.; König-Mattern, L.; Stöckelmaier, J.; Oostenbrink, C.; Guebitz, G. M.; Luterbacher, J.; Pellis, A.: Xylose Acetals ‐ a New Class of Sustainable Solvents and Their Application in Enzymatic Polycondensation. ChemSusChem 18 (6), e202401877 (2025)

MPG.PuRe

13.

Journal Article

König-Mattern, L.; Rihko-Struckmann, L.; Sundmacher, K.: Systematic solvent selection enables the fractionation of wet microalgal biomass. Separation and Purification Technology 354 (Part 8), 129462 (2025)

MPG.PuRe

14.

Journal Article

Peterson, L.; Forootani, A.; Sanchez Medina, E. I.; Gosea, I. V.; Sundmacher, K.; Benner, P.: Towards Digital Twins for Power-to-X Processes: Comparing Surrogate Models for a Catalytic CO2 Methanation Reactor. IEEE Transactions on Automation Science and Engineering (2025)

MPG.PuRe

pre-print

15.

Journal Article

Peterson, L.; Gosea, I. V.; Benner, P.; Sundmacher, K.: Digital Twins in Process Engineering: An Overview on Computational and Numerical Methods. Computers and Chemical Engineering 193, 108917 (2025)

MPG.PuRe

16.

Journal Article

Qin, H.; Wang, Z.; Ruan, J.; Wei, F.; Yuan, Z.; Jiao, W.; Qi, G.; Liu, Y.: Integrating machine learning model and computer-aided molecular design toward rational ionic liquid selection for separating fluorinated refrigerants. Separation and Purification Technology 356 (Part A), 129796 (2025)

MPG.PuRe

17.

Journal Article

Schultheis, A.; Tenberg, V.; Rihko-Struckmann, L.; Sundmacher, K.; Lorenz, H.: Corrigendum to “Crystallization‐Based Separation of ε‐Caprolactam from a Depolymerization Reaction Mixture – Fundamentals and Potential Separation Strategies”. Chemie Ingenieur Technik 97 (3), 247 (2025)

MPG.PuRe

18.

Journal Article

Sethi, S.; Zhang, X.; Sundmacher, K.: Process-driven solvent screening for efficient extractive distillation using interpolative rational functions. Chemical Engineering Science 301, 120675 (2025)

MPG.PuRe

19.

Journal Article

Svitnic, T.; Sundmacher, K.: Cost-scaling of large Power-to-Methanol plants supplied with wind power and CO2 from direct air capture: A Chile case study. Energy Conversion and Management 345, 120343 (2025)

MPG.PuRe

20.

Journal Article

Wang, Z.; Zhou, T.; Sundmacher, K.: BayesCAMPD: Data‐efficient and closed‐loop integrated molecular and process design using Bayesian optimization. AIChE Journal, e70191 (2025)

MPG.PuRe

21.

Journal Article

Zhang, S.; Wang, Z.; Gao, H.; Zhou, T.: A Multitask Learning Model for Predicting Various Types of Metal–Organic Framework Stability. Industrial & Engineering Chemistry Research 64, pp. 14576 - 14589 (2025)

MPG.PuRe

22.

Journal Article

Zimmermann, R. T.; Sundmacher, K.: Kern‐Schale‐Katalysatorpellets: Das Gelbe vom Ei für den lastflexiblen Festbett‐Reaktorbetrieb? Chemie Ingenieur Technik 97, pp. 411 - 420 (2025)

MPG.PuRe

23.

Journal Article

Geschke, A.; Zimmermann, R. T.; Bremer, J.; Sundmacher, K.: Core‐Shell Catalyst Pellets for CO2Methanation in a Pilot‐Scale Fixed‐Bed Reactor. Chemie Ingenieur Technik 96, pp. 1718 - 1725 (2024)

MPG.PuRe

24.

Journal Article

Hu, Y.; Gani, R.; Sundmacher, K.; Zhou, T.: Assessing the future impact of 12 direct air capture technologies. Chemical Engineering Science 298, 120423 (2024)

MPG.PuRe

25.

Journal Article

König-Mattern, L.; Sanchez Medina, E. I.; Komarova, A. O.; Linke, S.; Rihko-Struckmann, L.; Luterbacher, J. S.; Sundmacher, K.: Machine learning-supported solvent design for lignin-first biorefineries and lignin upgrading. Chemical Engineering Journal 495, 153524 (2024)

MPG.PuRe

26.

Journal Article

Matthies, E.; Beer, K.; Böcher, M.; Sundmacher, K.; König-Mattern, L.; Arlinghaus, J.; Blöbaum, A.; Jaeger-Erben, M.; Schmidt, K.: Framework conditions for the transformation toward a sustainable carbon-based chemical industry – A critical review of existing and potential contributions from the social sciences. Journal of Cleaner Production 470, 143279 (2024)

MPG.PuRe

27.

Journal Article

Otrin, N.; Otrin, L.; Bednarz, C.; Träger, T. K.; Hamdi, F.; Kastritis, P. L.; Ivanov, I.; Sundmacher, K.: Protein-Rich Rafts in Hybrid Polymer/Lipid Giant Unilamellar Vesicles. Biomacromolecules 25 (2), pp. 778 - 791 (2024)

MPG.PuRe

28.

Journal Article

Peterson, L.; Bremer, J.; Sundmacher, K.: Challenges in data-based reactor modeling: A critical analysis of purely data-driven and hybrid models for a CSTR case study. Computers & Chemical Engineering 184, 108643 (2024)

MPG.PuRe

29.

Journal Article

Schultheis, A.; Tenberg, V.; Rihko-Struckmann, L.; Sundmacher, K.; Lorenz, H.: Crystallization‐Based Separation of ε‐Caprolactam from a Depolymerization Reaction Mixture – Fundamentals and Potential Separation Strategies. Chemie Ingenieur Technik 96 (12), pp. 1620 - 1631 (2024)

MPG.PuRe

30.

Journal Article

Sorrentino, A.; Sundmacher, K.; Vidaković-Koch, T.: Assessment of frequency response techniques in diagnosing polymer electrolyte membrane fuel cells. iScience 27, 110254 (2024)

MPG.PuRe

31.

Journal Article

Svitnič, T.; Beer, K.; Sundmacher, K.; Böcher, M.: Optimal design of a sector-coupled renewable methanol production amid political goals and expected conflicts: Costs vs. land use. Sustainable Production and Consumption 44, pp. 123 - 150 (2024)

MPG.PuRe

32.

Journal Article

Svitnic, T.; Sundmacher, K.: Identifying standard and simple designs of Power-to-Methanol processes: The costs of complexity reduction. Energy Conversion and Management 307, 118325 (2024)

MPG.PuRe

33.

Journal Article

Varničić, M.; Fellinger, T.-P.; Titirici, M.-M.; Sundmacher, K.; Vidaković-Koch, T.: Rational Design of Enzymatic Electrodes: Impact of Carbon Nanomaterial Types on the Electrode Performance. Molecules 29 (10), 2324 (2024)

MPG.PuRe

34.

Journal Article

Vhora, K.; Thévenin, D.; Janiga, G.; Sundmacher, K.: CFD Analysis of the Flow in Schwarz‐D TPMS Structures for Engineering Applications. Chemie Ingenieur Technik 96, pp. 1683 - 1696 (2024)

MPG.PuRe

35.

Journal Article

Weinhold, H.; Peterson, L.; Müller, T. D.; Wekenborg, K.; Grünewald, M.; Rarey, J.: Improving the Accuracy of Activity Coefficient Estimation in Specialty Chemistry Using Local Estimators. Industrial & Engineering Chemistry Research 63, pp. 7902 - 7914 (2024)

MPG.PuRe

36.

Journal Article

Woodall, C. M.; Vaz Gomes, K.; Voigt, A.; Sundmacher, K.; Wilcox, J.: Tuning acid extraction of magnesium and calcium from platinum group metal tailings for CO2conversion and storage. RSC Sustainability 2 (11), pp. 3320 - 3333 (2024)

MPG.PuRe

37.

Journal Article

Zhou , Y.; Cao, X.; Shang, J.; Sundmacher, K.; Zhou, T.: Multiscale screening of metal‐organic frameworks for one‐step ethylene purification in pressure‐swing adsorption processes. AIChE Journal 70 (11), e18544 (2024)

MPG.PuRe

38.

Journal Article

Zimmermann, R. T.; Sundmacher, K.: Core–Shell Catalyst Pellets for Reaction Heat Release Control in Fixed-Bed Reactors. Industrial & Engineering Chemistry Research 63 (17), pp. 7556 - 7564 (2024)

MPG.PuRe

39.

Journal Article

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)

MPG.PuRe

40.

Journal Article

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)

MPG.PuRe

41.

Journal Article

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)

MPG.PuRe

42.

Journal Article

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)

MPG.PuRe

43.

Journal Article

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)

MPG.PuRe

44.

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)

MPG.PuRe

45.

Journal Article

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)

MPG.PuRe

46.

Journal Article

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)

MPG.PuRe

47.

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)

MPG.PuRe

48.

Journal Article

Peña Arias, I.; Hanke-Rauschenbach, R.; Sundmacher, K.: Electrochemical Performance of a Spatially Distributed ECPrOx Reactor. ECS Advances 2 (3), 034501 (2023)

MPG.PuRe

49.

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)

MPG.PuRe

50.

Journal Article

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)

MPG.PuRe