Publications PSE group

Journal Article (502)

1.
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)
2.
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)
3.
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)
4.
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)
5.
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)
6.
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)
7.
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)
8.
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)
9.
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)
10.
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)
11.
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)
12.
Journal Article
Peña Arias, I.; Hanke-Rauschenbach, R.; Sundmacher, K.: Electrochemical Performance of a Spatially Distributed ECPrOx Reactor. ECS Advances 2 (3), 034501 (2023)
13.
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)
14.
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)
15.
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)
16.
Journal Article
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)
17.
Journal Article
Wang, Z.; Zhou, T.; Sundmacher, K.: Data‐driven integrated design of solvents and extractive distillation processes. AIChE Journal 69 (12), e18236 (2023)
18.
Journal Article
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)
19.
Journal Article
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)
20.
Journal Article
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)
21.
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)
22.
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)
23.
Journal Article
Brune, A.; Geschke, A.; Seidel-Morgenstern, A.; Hamel, C.: Modeling and Simulation of Catalyst Deactivation and Regeneration Cycles for Propane Dehydrogenation - Comparison of Different Modeling Approaches. Chemical Engineering and Processing - Process Intensification 180, 108689 (2022)
24.
Journal Article
Chai, S.; Song, Z.; Zhou, T.; Zhang, L.; Qi, Z.: Computer-aided molecular design of solvents for chemical separation processes. Current Opinion in Chemical Engineering 35, 100732 (2022)
25.
Journal Article
Chen, J.; Zhu, F.; Qin, H.; Song, Z.; Qi, Z.; Sundmacher, K.: Rational eutectic solvent design by linking regular solution theory with QSAR modelling. Chemical Engineering Science 262, 118042 (2022)
26.
Journal Article
Cheng, J.; Qin, H.; Cheng, H.; Song, Z.; Qi, Z.; Sundmacher, K.: Rational Screening of Deep Eutectic Solvents for the Direct Extraction of α-Tocopherol from Deodorized Distillates. ACS Sustainable Chemistry & Engineering 10 (25), pp. 8216 - 8227 (2022)
27.
Journal Article
Guilbert, D.; Papakonstantinou, G.: Modeling, Degradation Study, Failures Diagnosis and Faulty Operating Management of Electrolyzers. Membranes 12, 1195 (2022)
28.
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)
29.
Journal Article
Himmel, A.; Findeisen, R.; Sundmacher, K.: Closed-loop real-time optimization for unsteady operating production systems. Journal of Process Control 113, pp. 80 - 95 (2022)
30.
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)
31.
Journal Article
Long, N. V. D.; Kim, G. S.; Tran, N. N.; Lee, D. Y.; Fulcheri, L.; Song, Z.; Sundmacher, K.; Lee, M.; Hessel, V.: Biogas upgrading using ionic liquid [Bmim][PF6] followed by thermal-plasma-assisted renewable hydrogen and solid carbon production. International Journal of Hydrogen Energy 47 (100), pp. 42075 - 42083 (2022)
32.
Journal Article
Marušič, N.; Otrin, L.; Rauchhaus, J.; Zhao, Z.; Kyrilis, F. L.; Hamdi, F.; Kastritis, P. L.; Dimova, R.; Ivanov, I.; Sundmacher, K.: Increased efficiency of charge-mediated fusion in polymer/lipid hybrid membranes. Proceedings of the National Academy of Sciences 119 (20), e2122468119 (2022)
33.
Journal Article
Marušič, N.; Zhao, Z.; Otrin, L.; Dimova, R.; Ivanov, I.; Sundmacher, K.: Fusion‐Induced Growth of Biomimetic Polymersomes: Behavior of Poly(dimethylsiloxane)‐Poly(ethylene oxide) Vesicles in Saline Solutions Under High Agitation. Macromolecular Rapid Communications 43 (5), e2100712 (2022)
34.
Journal Article
Papakonstantinou, G.; Spanos, I.; Dam, A. P.; Schlögl, R.; Sundmacher, K.: Electrochemical evaluation of the de-/re-activation of oxygen evolving Ir oxide. Physical Chemistry Chemical Physics 24 , pp. 14579 - 14591 (2022)
35.
Journal Article
Qin, H.; Cheng, J.; Yu, H.; Zhou, T.; Song , Z.: Hierarchical Ionic Liquid Screening Integrating COSMO-RS and Aspen Plus for Selective Recovery of Hydrofluorocarbons and Hydrofluoroolefins from a Refrigerant Blend. Industrial & Engineering Chemistry Research 61 (11), pp. 4083 - 4094 (2022)
36.
Journal Article
Qin, H.; Song, Z.; Qi, Z.; Sundmacher, K.: Comparative screening of organic solvents, ionic liquids, and their binary mixtures for vitamin E extraction from deodorizer distillate. Chemical Engineering and Processing - Process Intensification 171, 108711 (2022)
37.
Journal Article
Qin, H.; Wang, Z.; Song, Z.; Zhang, X.; Zhou, T.: High-Throughput Computational Screening of Ionic Liquids for Butadiene and Butene Separation. Processes 10 (1), 165 (2022)
38.
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)
39.
Journal Article
Song , Z.; Long, N. V. D.; Qin, H.; Tran, N. N.; Fulcheri, L.; Hessel, V.; Sundmacher, K.: Thermal-plasma-assisted renewable hydrogen and solid carbon production from ionic liquid-based biogas upgrading: A process intensification study. Chemical Engineering and Processing - Process Intensification 180, 108777 (2022)
40.
Journal Article
Svitnič, T.; Sundmacher, K.: Renewable methanol production: Optimization-based design, scheduling and waste-heat utilization with the FluxMax approach. Applied Energy 326, 120017 (2022)
41.
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)
42.
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)
43.
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)
44.
Journal Article
Wen, H.; Su, Y.; Wang, Z.; Jin, S.; Ren, J.; Shen, W.; Eden, M.: A systematic modeling methodology of deep neural network‐based structure‐property relationship for rapid and reliable prediction on flashpoints. AIChE Journal 68 (1), 17402 (2022)
45.
Journal Article
Xu, J.; Rong, S.; Sun, J.; Peng, Z.; Jin, H.; Guo, L.; Zhang, X.; Zhou, T.: Optimal design of non-isothermal supercritical water gasification reactor: From biomass to hydrogen. Energy 244, 123163 (2022)
46.
Journal Article
Yang, A.; Su, Y.; Shi, T.; Ren, J.; Shen, W.; Zhou, T.: Energy-efficient recovery of tetrahydrofuran and ethyl acetate by triple-column extractive distillation: entrainer design and process optimization. Frontiers of Chemical Science and Engineering 16, pp. 303 - 315 (2022)
47.
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)
48.
Journal Article
Zhang, X.; Zhou, T.; Sundmacher, K.: Integrated metal–organic framework and pressure/vacuum swing adsorption process design: Descriptor optimization. AIChE Journal 68 (2), e17524 (2022)
49.
Journal Article
Zhang, X.; Zhou, T.; Sundmacher, K.: Integrated metal‐organic framework (MOF) and pressure/vacuum swing adsorption process design:MOFmatching. AIChE Journal 68 (9), e17788 (2022)
50.
Journal Article
Zhou, Y.; Zhang, X.; Zhou, T.; Sundmacher, K.: Computational Screening of Metal-Organic Frameworks for Ethylene Purification from Ethane/Ethylene/Acetylene Mixture. Nanomaterials 12 (5), 869 (2022)
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