[Journal Article]
DISSOLVE: Database of ionic solutes’ solvation free energies
In: Fluid phase equilibria, 113801, 2023
[DOI: 10.1016/j.fluid.2023.113801]

Nevolianis, Thomas
Baumann, Matthias
Viswanathan, Narasimhan
Kopp, Wassja Alexander
Leonhard, Kai (Corresponding author)

[Journal Article]
Towards circular plastics within planetary boundaries
In: Nature sustainability, 2023
[DOI: 10.1038/s41893-022-01054-9]

Bachmann, Marvin
Zibunas, Christian
Hartmann, Jan
Tulus, Victor
Suh, Sangwon
et al.

[Poster]
Decarbonization potential of the glass melting process via energyefficiency measures and fuel switching
In: 13. Internationale Energiewirtschaftstagung an der TU Wien Wien, 2023

Jost, Daniel
Kanzurova, Sara
Reinert, Christiane
von der Aßen, Niklas Vincenz

[Journal Article]
Adsorption Dynamics and Hydrothermal Stability of MOFs Aluminium Fumarate, MIL-160 (Al), and CAU-10-H, and Zeotype TiAPSO for Heat Transformation Applications
In: Applied thermal engineering, 120336, 2023
[DOI: 10.1016/j.applthermaleng.2023.120336]

Velte, Andreas
Laurenz, Eric
Rustam, Lina
Hügenell, Philipp P. C.
Henninger, Matthias Roland Wolfgang
et al.

[Preprint]
This is SpArta: Rigorous Optimization of Regionally Resolved Energy Systems by Spatial Aggregation and Decomposition, 2023

Reinert, Christiane
Nilges, Benedikt
Baumgärtner, Nils Julius
Bardow, André (Corresponding author)

[Journal Article]
Design of low-carbon multi-energy systems in the SecMOD framework by combining MILP optimization and life-cycle assessment
In: Computers & chemical engineering, 172, 108176, 2023
[DOI: 10.1016/j.compchemeng.2023.108176]

Reinert, Christiane
Nolzen, Niklas
Frohmann, Julia
Tillmanns, Dominik
Bardow, André (Corresponding author)

[Contribution to a conference proceedings]
Decarbonization potential of the glass melting process via energy efficiency measures and fuel switching
In: 13. Internationale Energiewirtschaftstagung Wien 2023-02-15 - 2023-02-17, 2023

Jost, Daniel
Kanzurova, Sara
Reinert, Christiane
Aßen, Niklas von der

[Journal Article]
Understanding the monomer deuteration effect on the transition temperature of poly(N-isopropylacrylamide) microgels in H2O
In: Polymer Chemistry, 2023
[DOI: 10.1039/D2PY01511K]

Nevolianis, Thomas
Scotti, Andrea (Corresponding author)
Petrunin, Alexander V.
Richtering, Walter
Leonhard, Kai (Corresponding author)

[Journal Article]
Molecular design of fuels for maximum spark-ignition engine efficiency by combining predictive thermodynamics and machine learning
In: Energy & fuels, 37 (3), 2213-2229, 2023
[DOI: 10.1021/acs.energyfuels.2c03296]

Fleitmann, Lorenz Heinrich Johannes
Ackermann, Philipp
Schilling, Johannes
Kleinekorte, Johanna
Rittig, Jan Gerald
et al.

[Book, Dissertation / PhD Thesis]
Novel acceleration methods and improved transition state finding approaches for the automatic exploration of reaction networks
In: Aachener Beiträge zur technischen Thermodynamik 40, 2023
[DOI: 10.18154/RWTH-2023-02213]

Krep, Lukas

[Contribution to a conference proceedings, Journal Article]
Automated Measurement of Liquid-liquid Equilibria using Raman Spectroscopy and Single Droplet Tracking in Microfluidic Plug Flow
In: Fluid phase equilibria, 567, 113718, 2022
[DOI: 10.1016/j.fluid.2022.113718]

Kasterke, Marvin Steven
Thien, Julia Jutta
Flake, Carsten
Brands, Thorsten
Bahr, Leo Alexander
et al.

[Contribution to a book, Journal Article]
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I : Force Field Development
In: ChemPhysChem, e202200786, 2023
[DOI: 10.1002/cphc.202200786]

Komissarov, Leonid
Krep, Lukas
Schmalz, Felix
Kopp, Wassja A.
Leonhard, Kai (Corresponding author)
et al.

[Journal Article]
Water and Ethanol as Refrigerant Mixture Enabling Adsorption Cooling below 0 °C
In: Energy technology, 2201158, 2023
[DOI: 10.1002/ente.202201158]

Lache, Marten (Corresponding author)
Kappelhoff, Christoph
Seiler, Jan Michael
Bardow, André (Corresponding author)

[Journal Article]
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes
In: ChemPhysChem, e202200783, 2023
[DOI: 10.1002/cphc.202200783]

Krep, Lukas
Schmalz, Felix
Solbach, Florian
Komissarov, Leonid
Nevolianis, Thomas
et al.

[Journal Article]
Advanced spectral reconstruction (ASR) for setup-independent universal Raman spectroscopy models
In: Chemometrics and intelligent laboratory systems, 232, 104730, 2022
[DOI: 10.1016/j.chemolab.2022.104730]

Braeuer, Phillipp A. B. (Corresponding author)
Bahr, Leo Alexander
Koß, Hans-Jürgen
Will, Stefan

[Journal Article]
A comparative study on the combustion chemistry of two bio-hybrid fuels: 1,3-dioxane and 1,3-dioxolane
In: The journal of physical chemistry / A, 127 (1), 286-299, 2022
[DOI: 10.1021/acs.jpca.2c06576]

Hellmuth, Maximilian Alexander
Chen, Bingjie (Corresponding author)
Bariki, Chaimae
Cai, Liming
Cameron, Florence
et al.

[Journal Article]
Kinetic modeling of a poly(n-vinylcaprolactam-co-glycidyl methacrylate) microgel synthesis: a hybrid in silico and experimental approach
In: Industrial & engineering chemistry research : I & EC research, 62 (2), 893-902, 2023
[DOI: 10.1021/acs.iecr.2c03291]

Nevolianis, Thomas
Wolter, Nadja Anna
Kaven, Luise Friederike
Krep, Lukas
Huang, Can
et al.

[Contribution to a book, Journal Article]
COSMO‐CAMPED - Solvent Design for an Extraction Distillation Considering Molecular, Process, Equipment, and Economic Optimization
In: Chemie - Ingenieur - Technik : CIT, 95 (3), 416-426, 2022
[DOI: 10.1002/cite.202200144]

Polte, Lukas
Raßpe-Lange, Lukas
Latz, Filip
Jupke, Andreas
Leonhard, Kai (Corresponding author)

[Contribution to a book, Journal Article]
Bilevel optimization for joint scheduling of production and energy systems
In: Optimization and engineering, 24 (1), 499-537, 2022
[DOI: 10.1007/s11081-021-09694-0]

Leenders, Ludger
Hagedorn, Dörthe Franzisca
Djelassi, Hatim
Bardow, André
Mitsos, Alexander (Corresponding author)

[Conference Presentation]
Carbon Border Adjustment to avoid carbon leakage for Europe's chemical industry? - A life-cycle based assessment
In: 43rd IAEE International Conference Tokyo, 2022

Minten, Hannah
Reinert, Christiane
Meys, Raoul
Probst, Benedict
Hausweiler, Julian
et al.

[Conference Presentation]
Towards circular & sustainable plastics - A global perspective
In: Wissenschaft trifft Wirtschaft: Industriewandel gestalten, Klimaneutralität beschleunigen, 2022

Zibunas, Christian

[Poster]
Life cycle optimization towards sustainable chemicals
In: Wissenschaft trifft Wirtschaft: Industriewandel gestalten, Klimaneutralität beschleunigen, 2022

Zibunas, Christian

[Poster]
The Planetary Footprint of Global Plastic Production
In: GRC Industrial Ecology Maine, 2022

Bachmann, Marvin
Zibunas, Christian
Tulus, Victor
Hartmann, Jan
Gosálbez, Gonzalo Guillén
et al.

[Poster]
Cost optimal pathways towards a circular carbon economy and net zero greenhouse gas emission in the chemical industry
In: GRC Industrial Ecology Maine, 2022

Zibunas, Christian
Meys, Raoul
Kätelhön, Arne
Bardow, André

[Contribution to a book, Journal Article]
The reactions of propanal/acetone with hydroperoxyl radicals: A theoretical and modeling study
In: Combustion and flame, 243, 112018, 2022
[DOI: 10.1016/j.combustflame.2022.112018]

Hou, Qifeng
Wu, Xiaoqing
Huang, Can
Liu, Zhongkai
Wu, Mengqi
et al.

[Contribution to a book]
Chlor-Alkali-Elektrolyse
In: Energieflexiblität in der deutschen Industrie: Band 2, 2022

Baitalow, Kristina
Lüthje, Jannik Torben
Mitsos, Alexander
Nilges, Benedikt
von der Aßen, Niklas Vincenz
et al.

[Conference Presentation]
Indirect Hard Modeling
In: Fachvortrag auf der Charisma Raman School 2022 Turin 2022-10-18 - 2022-10-19, 2022

Kasterke, Marvin Steven
Wöhl, Justus
Koß, Hans-Jürgen

[Poster]
Effiziente und automatisierte Vermessung von Flüssig-flüssig-Gleichgewichten mittels Mikrofluidik und Raman Spektroskopie
In: Thermodynamik Kolloquium 2022 Chemnitz 2022-09-26 - 2022-09-28, 2022

Thien, Julia Jutta
Kasterke, Marvin Steven
Brands, Thorsten
Bardow, André
Koß, Hans-Jürgen

[Poster]
Automated Platform for Microfluidic LLE Determination from Single Droplets
In: 32nd European Symposium on Applied Thermodynamics 2022 Graz 2022-07-17 - 2022-07-20, 2022

Kasterke, Marvin Steven
Thien, Julia Jutta
Brands, Thorsten
Bahr, Leo Alexander
Bardow, André
et al.

[Journal Article]
Molecular simulation study of co2 adsorption on lanthanum-based metal organic framework
In: Russian journal of physical chemistry / A, 96 (13), 3007-3014, 2022
[DOI: 10.1134/S0036024422130040]

Putra, Ilham Hutama
Yulia, Fayza
Zulkarnain, Ihsan Ahmad
Ruliandini, Rizky
Zulys, Agustino
et al.

[Contribution to a book, Journal Article]
From Molecules to Heat-Integrated Processes : Computer-Aided Design of Solvents and Processes Using Quantum Chemistry
In: Chemie - Ingenieur - Technik, 95 (33), 368-380, 2022
[DOI: 10.1002/cite.202200098]

Fleitmann, Lorenz Heinrich Johannes
Gertig, Christoph Udo
Scheffczyk, Jan David
Schilling, Johannes
Leonhard, Kai
et al.

[Journal Article]
Effect of methyl substituents, ring size, and oxygen on bond dissociation energies and ring-opening kinetics of five- and six-membered cyclic acetals
In: Combustion and flame, 242, 112211, 2022
[DOI: 10.1016/j.combustflame.2022.112211]

Huang, Can
Zhao, Yuqing
Roy, Indu Sekhar
Cai, Liming
Pitsch, Heinz
et al.

[Journal Article]
Sugar-to-what? An environmental merit order curve for biobased chemicals and plastics
In: ACS sustainable chemistry & engineering, 10 (48), 15648-15659, 2022
[DOI: 10.1021/acssuschemeng.2c03275]

Winter, Benedikt
Meys, Raoul
Sternberg, André
Bardow, André (Corresponding author)

[Journal Article]
High performance, but low cost and environmental impact? Integrated techno-economic and life cycle assessment of polyoxazolidinone as a novel high-performance polymer
In: Green chemistry : GC, 24 (23), 9143-9156, 2022
[DOI: 10.1039/D2GC02400D]

Bachmann, Marvin
Marxen, Annika
Schomäcker, Reinhard
Bardow, André (Corresponding author)

[Poster]
Dynamic modelling of PEM electrolyzers for flexible operation using artificial neural networks
In: 772. WE-Heraeus Seminar "Metrology and process safety for hydrogen technologies & applications" 2022-10-10 - 2022-10-13, 2022

Anand, Karan
Kelm, Jonathan
Reinert, Christiane
von der Aßen, Niklas Vincenz

[Conference Presentation]
From Process Mass Intensity to System Mass Intensity
In: Green Chemistry & Engineering, 2022

Eichwald, Stefan
Ostovari, Hesam
von der Aßen, Niklas Vincenz

[Conference Presentation]
Hydrothermal Stability of Binder-Based Adsorptive Coatings with MOFs Aluminum Fumarate, MIL-160 (Al), and CAU-10-H and the Zeotype TiAPSO: Impact on Adsorption Dynamics
In: 6. International Symposium on Innovative Materials and Processes in Energy Systems Barcelona 2022-10-25 - 2022-10-27, 2022

Velte, Andreas
Laurenz, Eric
Rustam, Lina
Hügenell, Philipp P. C.
Henninger, Matthias Roland Wolfgang
et al.

[Poster]
Dynamic modelling of PEM electrolyzers for flexible operation using artificial neural networks
In: 772. WE-Heraeus Seminar "Metrology and process safety for hydrogen technologies & applications" 2022-10-10 - 2022-10-13, 2022

Anand, Karan
Kelm, Jonathan
Reinert, Christiane
von der Aßen, Niklas Vincenz

[Contribution to a book, Journal Article]
Tracing the technology development and trends of hard carbon anode materials - A market and patent analysis
In: Journal of energy storage, 56 (Part B), 105964, 2022
[DOI: 10.1016/j.est.2022.105964]

Liu, Huiting (Corresponding author)
Baumann, Manuel
Dou, Xinwei
Klemens, Julian
Schneider, Luca
et al.

[Journal Article]
New insights into the oxidation chemistry of pyrrole, an N-containing biomass tar component
In: Proceedings of the Combustion Institute, S1540748922000451, 2022
[DOI: 10.1016/j.proci.2022.07.019]

Chen, Bingjie
Liu, Peng
Pelucchi, Matteo
Guidici, Clarissa
Maffei, Luna Pratali
et al.

[Conference Presentation]
Optimizing the Transition Towards Low-Carbon Utility Systems: Data-Driven Design Optimization for Multi-Objective Industrial Energy System Transformation
In: 11. International Ruhr Energy Conference Essen 2022-09-27 - 2022-09-28, 2022

Schricker, Hendrik
Reinert, Christiane
von der Aßen, Niklas Vincenz

[Journal Article]
Resolving the Combustion Zones of Bio-hybrid Fuels in Reactivity Controlled Compression Ignition Combustion Using Tracer-Activated Luminescence Imaging
In: SAE technical papers, 13 (1), 2023, 2022
[DOI: 10.4271/04-16-01-0004]

Dewor, Raphael
Fleischmann, Maximilian
Brands, Thorsten
Pischinger, Stefan
Koß, Hans-Jürgen

[Journal Article]
What Shall We Do with Steel Mill Off-Gas : Polygeneration Systems Minimizing Greenhouse Gas Emissions
In: Environmental science & technology, 56 (18), 13294-13304, 2022
[DOI: 10.1021/acs.est.2c02888]

Kleinekorte, Johanna (Corresponding author)
Leitl, Matthias
Zibunas, Christian
Bardow, André

[Poster]
A Computational and Experimental Study of Deuteration Effect on Transition Temperature of PNIPAM Microgels
In: 3rd International Summer School on Functional Microgels and Microgel Systems, 2022

Nevolianis, Thomas
Scotti, Andrea
Petrunin, Alexander
Richtering, Walter
Leonhard, Kai

[Journal Article]
Making more from bio-based platforms: life cycle assessment and techno-economic analysis of N-vinyl-2-pyrrolidone from succinic acid
In: Green chemistry : GC, 24 (17), 6671-6684, 2022
[DOI: 10.1039/d2gc01219g]

Haus, Moritz Otto
Winter, Benedikt
Fleitmann, Lorenz Heinrich Johannes
Palkovits, Regina (Corresponding author)
Bardow, André (Corresponding author)

[Book, Dissertation / PhD Thesis]
Decarbonization of copper production by optimal demand response and Power-to-Hydrogen
In: Aachener Beiträge zur technischen Thermodynamik 37, 2022
[DOI: 10.18154/RWTH-2022-08678]

Röben, Fritz Thomas Carl

[Journal Article]
Wind data introduce error in time-series reduction for capacity expansion modelling
In: Energy, 256, 124467, 2022
[DOI: 10.1016/j.energy.2022.124467]

Kuepper, Lucas Elias
Teichgraeber, Holger
Baumgärtner, Nils Julius
Bardow, André
Brandt, Adam R. (Corresponding author)

[Journal Article]
Direct Olivine Carbonation: Optimal Process Design for a Low-Emission and Cost-Efficient Cement Production
In: Industrial & engineering chemistry research : I & EC research, 61 (35), 13177-13190, 2022
[DOI: 10.1021/acs.iecr.2c00984]

Bremen, Andreas Michael
Strunge, Till
Ostovari, Hesam
Spütz, Hendrik
Mhamdi, Adel
et al.

[Journal Article]
Investigation of the chemical effect of pilot injection on main combustion in a gasoline controlled auto-ignition engine by in-cylinder measurements and numerical simulation of H2O2, HO2, and OH radicals
In: Combustion and flame, 244, 112283, 2022
[DOI: 10.1016/j.combustflame.2022.112283]

Steeger, Fabian (Corresponding author)
Raffius, Thomas Michael
Schulz, Christian
Ratz, Frederik
Morcinkowski, Bastian
et al.

[Contribution to a conference proceedings]
Environmental Process Optimization of Direct Air Capture of CO2
In: 14. International Conference on Fundamentals of Adsorption Broomfield 2022-05-22 - 2022-05-27, 2022

Postweiler, Patrik
Engelpracht, Mirko
von der Aßen, Niklas Vincenz