Publications

1.

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)

MPG.PuRe

DOI

2.

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)

MPG.PuRe

DOI

3.

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)

MPG.PuRe

DOI

4.

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)

MPG.PuRe

DOI

5.

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)

MPG.PuRe

DOI

publisher-version

6.

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)

MPG.PuRe

DOI

7.

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)

MPG.PuRe

DOI

8.

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)

MPG.PuRe

DOI

publisher-version

9.

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)

MPG.PuRe

DOI

10.

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)

MPG.PuRe

DOI

11.

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)

MPG.PuRe

DOI

12.

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)

MPG.PuRe

DOI

publisher-version

13.

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)

MPG.PuRe

DOI

14.

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)

MPG.PuRe

DOI

15.

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)

MPG.PuRe

DOI

publisher-version

16.

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)

MPG.PuRe

DOI

publisher-version

17.

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)

MPG.PuRe

DOI

publisher-version

18.

Journal Article

Ahmad, R.; Kleineberg, C.; Nasirimarekani, V.; Su, Y.-J.; Goli Pozveh, S.; Bae, A.; Sundmacher, K.; Bodenschatz, E.; Guido, I.; Vidaković-Koch, T. et al.; Gholami, A.: Light-Powered Reactivation of Flagella and Contraction of Microtubule Networks: Toward Building an Artificial Cell. ACS Synthetic Biology 10 (6), pp. 1490 - 1504 (2021)

MPG.PuRe

DOI

publisher-version

19.

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)

MPG.PuRe

DOI

publisher-version

20.

Journal Article

Bremer, J.; Sundmacher, K.: Novel Multiplicity and Stability Criteria for Non-Isothermal Fixed-Bed Reactors. Frontiers in Energy Research 8, 549298 (2021)

MPG.PuRe

DOI

publisher-version

21.

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, 108689 (2021)

MPG.PuRe

DOI

22.

Journal Article

Chen, G.; Song, Z.; Qi, Z.: Transformer-convolutional neural network for surface charge density profile prediction: Enabling high-throughput solvent screening with COSMO-SAC. Chemical Engineering Science 246, 117002 (2021)

MPG.PuRe

DOI

23.

Journal Article

Chen, G.; Song, Z.; Qi, Z.; Sundmacher, K.: Neural recommender system for the activity coefficient prediction and UNIFAC model extension of ionic liquid‐solute systems. AIChE Journal 67 (4), e17171 (2021)

MPG.PuRe

DOI

24.

Journal Article

Hu, X.; Wang, J.; Mei, M.; Song, Z.; Cheng, H.; Chen, L.; Qi, Z.: Transformation of CO2 incorporated in adducts of N-heterocyclic carbene into dialkyl carbonates under ambient conditions: An experimental and mechanistic study. Chemical Engineering Journal 413, 127469 (2021)

MPG.PuRe

DOI

25.

Journal Article

Ivanov, I.; Lopez-Castellanos, S.; Balasbas III, S.; Otrin, L.; Marušič, N.; Vidaković-Koch, T.; Sundmacher, K.: Bottom-Up Synthesis of Artificial Cells: Recent Highlights and Future Challenges. Annual Review of Chemical and Biomolecular Engineering 12, pp. 287 - 308 (2021)

MPG.PuRe

DOI

26.

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)

MPG.PuRe

DOI

publisher-version

27.

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 (2021)

MPG.PuRe

DOI

28.

Journal Article

Ludwig, K.; Rihko-Struckmann, L.; Brinitzer, G.; Unkelbach, G.; Sundmacher, K.: β-Carotene extraction from Dunaliella salina by supercritical CO₂. Journal of Applied Phycology 33, pp. 1435 - 1445 (2021)

MPG.PuRe

DOI

publisher-version

29.

Journal Article

Maggi, A.; Garmatter, D.; Sager, S.; Stoll, M.; Sundmacher, K.: Power-to-Syngas: A Parareal Optimal Control Approach. Frontiers in Energy Research 9, 720489 (2021)

MPG.PuRe

DOI

publisher-version

30.

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)

MPG.PuRe

DOI

publisher-version

31.

Journal Article

Otrin, L.; Witkowska, A.; Marušič, N.; Zhao, Z.; Lira, R. B.; Kyrilis, F. L.; Hamdi, F.; Ivanov, I.; Lipowsky, R.; Kastritis, P. L. et al.; Dimova, R.; Sundmacher, K.; Jahn, R.; Vidaković-Koch, T.: En route to dynamic life processes by SNARE-mediated fusion of polymer and hybrid membranes. Nature Communications 12, 4972 (2021)

MPG.PuRe

DOI

publisher-version

32.

Journal Article

Peng, D.; Kleiweg, A.-J.; Winkelman, J. G. M.; Song, Z.; Picchioni, F.: A Hierarchical Hybrid Method for Screening Ionic Liquid Solvents for Extractions Exemplified by the Extractive Desulfurization Process. ACS Sustainable Chemistry & Engineering 9 (7), pp. 2705 - 2716 (2021)

MPG.PuRe

DOI

publisher-version

33.

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)

MPG.PuRe

DOI

34.

Journal Article

Reichl, U.; Seidel-Morgenstern, A.; Sundmacher, K.; Tsotsas, E.; van Wachem, B.: Forschungsarbeiten am Institut für Verfahrenstechnik der Otto‐von‐Guericke‐Universität Magdeburg. Chemie Ingenieur Technik 93 (3), pp. 345 - 352 (2021)

MPG.PuRe

DOI

publisher-version

35.

Journal Article

Shetty, S. C.; Yandrapalli, N.; Pinkwart, K.; Krafft, D.; Vidaković-Koch, T.; Ivanov, I.; Robinson, T.: Directed Signaling Cascades in Monodisperse Artificial Eukaryotic Cells. ACS Nano 15 (10), pp. 15656 - 15666 (2021)

MPG.PuRe

DOI

36.

Journal Article

Shi, H.; Zhang, X.; Sundmacher, K.; Zhou, T.: Model-Based Optimal Design of Phase Change Ionic Liquids for Efficient Thermal Energy Storage. Green Energy & Environment 6 (3), pp. 392 - 404 (2021)

MPG.PuRe

DOI

publisher-version

37.

Journal Article

Shi, H.; Zhou, T.: Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing. Frontiers of Chemical Science and Engineering 15, pp. 49 - 59 (2021)

MPG.PuRe

DOI

publisher-version

38.

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, 108777 (2021)

MPG.PuRe

DOI

39.

Journal Article

Song, Z.; Wang, J.; Sundmacher, K.: Evaluation of COSMO-RS for solid-liquid equilibria prediction of binary eutectic solvent systems. Green Energy & Environment 6 (3), pp. 371 - 379 (2021)

MPG.PuRe

DOI

publisher-version

40.

Journal Article

Sorrentino, A.; Sundmacher, K.; Vidaković-Koch, T.: Decoupling oxygen and water transport dynamics in polymer electrolyte membrane fuel cells through frequency response methods based on partial pressure perturbations. Electrochimica Acta 390, 138788 (2021)

MPG.PuRe

DOI

41.

Journal Article

Staufer, O.; De Lora, J. A.; Bailoni, E.; Bazrafshan, A.; Benk, A. S.; Jahnke, K.; Manzer, Z. A.; Otrin, L.; Díez Pérez, T.; Sharon, J. et al.; Steinkühler, J.; Adamala, K. P.; Jacobson, B.; Dogterom, M.; Göpfrich, K.; Stefanovic, D.; Atlas, S. R.; Grunze, M.; Lakin, M. R.; Shreve, A. P.; Spatz, J. P.; López, G. P.: Building a community to engineer synthetic cells and organelles from the bottom-up. eLife 10, e73556 (2021)

MPG.PuRe

DOI

publisher-version

42.

Journal Article

Stracy, M.; Schweizer, J.; Sherratt, D. J.; Kapanidis, A. N.; Uphoff, S.; Lesterlin, C.: Transient non-specific DNA binding dominates the target search of bacterial DNA-binding proteins. Molecular Cell 81 (7), pp. 1499 - 1514 (2021)

MPG.PuRe

DOI

publisher-version

43.

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)

MPG.PuRe

DOI

publisher-version

44.

Journal Article

Wang, M.; Weber, A.; Hartig, R.; Zheng, Y.; Krafft, D.; Vidaković-Koch, T.; Zuschratter, W.; Ivanov, I.; Sundmacher, K.: Scale up of Transmembrane NADH Oxidation in Synthetic Giant Vesicles. Bioconjugate Chemistry 32 (5), pp. 897 - 903 (2021)

MPG.PuRe

DOI

publisher-version

45.

Journal Article

Wang, Z.; Song, Z.; Zhou, T.: Machine Learning for Ionic Liquid Toxicity Prediction. Processes 9 (1), 65 (2021)

MPG.PuRe

DOI

publisher-version

46.

Journal Article

Xu, J.; Peng, Z.; Rong, S.; Jin, H.; Guo, L.; Zhang, X.; Zhou, T.: Model-based thermodynamic analysis of supercritical water gasification of oil-containing wastewater. Fuel 306, 121767 (2021)

MPG.PuRe

DOI

47.

Journal Article

Zhang, E.; Osipova, N.; Sokolov, M.; Maksimenko, O.; Semyonkin, A.; Wang, M.; Grigartzik, L.; Gelperina, S.; Sabel, B. A.; Henrich-Noack, P.: Exploring the systemic delivery of a poorly water-soluble model drug to the retina using PLGA nanoparticles. European Journal of Pharmaceutical Sciences 164, 105905 (2021)

MPG.PuRe

DOI

48.

Journal Article

Zhang, X.; Ding, X.; Song, Z.; Zhou, T.; Sundmacher, K.: Integrated Ionic Liquid and Rate‐Based Absorption Process Design for Gas Separation: Global Optimization Using Hybrid Models. AIChE Journal 67 (10), 17340 (2021)

MPG.PuRe

DOI

publisher-version

49.

Journal Article

Zhang, X.; Wang, J.; Song, Z.; Zhou, T.: Data-Driven Ionic Liquid Design for CO2 Capture: Molecular Structure Optimization and DFT Verification. Industrial & Engineering Chemistry Research 60 (27), pp. 9992 - 10000 (2021)

MPG.PuRe

DOI

50.

Journal Article

Zhang, X.; Zhou, T.; Ng, K. M.: Optimization‐based cosmetic formulation: Integration of mechanistic model, surrogate model, and heuristics. AIChE Journal 67 (1), e17064 (2021)

MPG.PuRe

DOI

Publications PSE group

Journal Article (471)