[Dataset]
Supplementary Information for Prof Leonhard’s group submission for HyDRA challenge, 2022
[DOI: 10.18154/RWTH-2022-02243]

Viswanathan, Narasimhan
Nevolianis, Thomas
Rath, Gabriel
Kopp, Wassja Alexander
Leonhard, Kai

[Contribution to a book, Journal Article]
Optimal experimental design of physical property measurements for optimal chemical process simulations
In: Fluid phase equilibria, 557, 113420, 2022
[DOI: 10.1016/j.fluid.2022.113420]

Fleitmann, Lorenz Heinrich Johannes
Pyschik, Jan
Wolff, Ludger Wolfgang Michael
Schilling, Johannes
Bardow, André (Corresponding author)

[Contribution to a book, Journal Article]
Priorities for supporting emission reduction technologies in the cement sector - A multi-criteria decision analysis of CO2 mineralisation
In: Journal of cleaner production, 340, 130712, 2022
[DOI: 10.1016/j.jclepro.2022.130712]

Strunge, Till (Corresponding author)
Naims, Henriette (Corresponding author)
Ostovari, Hesam (Corresponding author)
Olfe-Kräutlein, Barbara (Corresponding author)

[Journal Article]
Techno-economic assessment and carbon footprint of processes for the large-scale production of oxymethylene dimethyl ethers from carbon dioxide and hydrogen
In: Sustainable energy & fuels, 6 (3), 528-549, 2021
[DOI: 10.1039/D1SE01270C]

Mantei, Franz
Ali, Ramy E.
Baensch, Cornelie
Völker, Simon
Haltenort, Philipp
et al.

[Book, Dissertation / PhD Thesis]
Uncertainty analysis in matrix-based life cycle assessment
In: Aachener Beiträge zur technischen Thermodynamik 34, 2022
[DOI: 10.18154/RWTH-2022-00057]

von Pfingsten, Sarah

[Contribution to a book, Journal Article]
The metabolic potential of plastics as biotechnological carbon sources - Review and targets for the future
In: Metabolic engineering, 71, 77-98, 2021
[DOI: 10.1016/j.ymben.2021.12.006]

Tiso, Till
Winter, Benedikt
Wei, Ren
Hee, Johann
de Witt, Jan
et al.

[Journal Article]
A versatile fibre-based setup for two-line atomic fluorescence thermometry in aerosol processes
In: Journal of quantitative spectroscopy & radiative transfer, 278, 108042, 2021
[DOI: 10.1016/j.jqsrt.2021.108042]

Labus, Markus (Corresponding author)
Lang, Peter
Bahr, Leo Alexander
Huber, Franz J. T.
Will, Stefan

[Journal Article]
Determining structure and action mechanism of LBF14 by molecular simulation
In: Journal of biomolecular structure & dynamics : JBSD, 40 (22), 11977-11988, 2021
[DOI: 10.1080/07391102.2021.1967783]

Solbach, Florian
Bernardi, Austen
Bansal, Shivani
Budamagunta, Madhu S.
Krep, Lukas
et al.

[Contribution to a book, Journal Article]
Systemic Risk: The Threat to Societal Diversity and Coherence
In: Risk analysis, 42 (9), 1921-1934, 2021
[DOI: 10.1111/risa.13654]

Renn, Ortwin (Corresponding author)
Lucas, Klaus

[Contribution to a book, Journal Article]
Theory of Systemic Risks: Insights from Physics and Chemistry
In: Risk analysis, 42 (9), 1935-1944, 2020
[DOI: 10.1111/risa.13558]

Lucas, Klaus (Corresponding author)

[Poster]
Automatic PES mapping from Reaxff simulations with ChemTraYzer
In: International Workshop on Molecular Modeling and Simulation 2021-03-01 - 2021-03-01, 2021

Huang, Can
Schmalz, Felix
Kopp, Wassja Alexander
Krep, Lukas
Kröger, Leif Christian
et al.

[Conference Presentation]
ChemTraYzing Ionic Liquids
In: International Workshop on Molecular Modeling and Simulation 2021-03-01 - 2021-03-01, 2021

Kopp, Wassja Alexander
Schmalz¹, F.
Mehlis¹, D.
Papusha¹, M.
Leonhard, Kai

[Poster]
Integrating power-to-gas in low-carbon energy systems: A multi-objective optimization of operation strategies
In: Jahrestreffen der ProcessNet-Fachgruppe Energieverfahrenstechnik 2021-03-03 - 2021-03-04, 2021

Wang, Yifan
Kämper, Andreas
Aßen, Niklas von der

[Contribution to a conference proceedings]
Integrating power-to-gas in low-carbon energy systems: A multi-objective optimization of operation strategies
In: ProcessNet-Fachgruppe Energieverfahrenstechnik 2021-03-03 - 2021-03-04, 2021

Wang, Yifan
Kämper, Andreas
Aßen, Niklas von der

[Poster]
Charakterisierung der Dünnfilmverdampfung von Wasser-Ethanol-Gemischen als Kältemittel für Kälteanwendungen unter 0 °C
In: Thermodynamik-Kolloquium 2021, 2021

Lache, Marten
Nissen, Tim
Unkhoff, Jann
Seiler, Jan
Bardow, André

[Poster]
Automated Platform for Microfluidic LLE Determination from Single Droplets
In: Thermodynamik Kolloquium 2021 2023-09-27 - 2023-09-29, 2021

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

[Conference Presentation]
Exploration von Reaktionspfaden mit dem ChemTraYzer
In: Thermodynamik-Kolloquium 2021 online 2021-09-27 - 2021-09-29, 2021

Huang, Can
Schmalz, Felix
Kopp, Wassja Alexander
Krep, Lukas
Leonhard, Kai

[Poster]
Advanced Taylor Dispersion for Multicomponent Diffusion Coefficients
In: Thermodynamik-Kolloquium 2021 Freiberg 2021-09-27 - 2021-09-29, 2021

Weißenberg, Felix (First author)
Brands, Thorsten
Bahr, Leo Alexander
Koß, Hans-Jürgen (Corresponding author)

[Poster]
Experimental determination of diffusion coefficients by combined Taylor dispersion and Raman spectroscopy
In: 9. International Conference "Fuel Science - From Production to Propulsion" Aachen 2021-06-22 - 2021-06-24, 2021

Weißenberg, Felix (First author)
Bahr, Leo Alexander
Brands, Thorsten
Koß, Hans-Jürgen

[Poster]
Characterizing kinetics of MOFs for adsorption cooling:IR-LTJ experiments of Al-fumarate and CAU-10(Al)-H
In: 4th European Conference on Metal Organic Frameworks and Porous Polymers online 2021-09-10 - 2021-09-15, 2021

Henninger, Matthias Roland Wolfgang
Rustam, Lina
Ernst, Sebastian-Johannes
Velte, Andreas
Seiler, Jan Michael
et al.

[Conference Presentation]
Characterizing Kinetics of MOFs for Adsorption Cooling: IR-LTJ Experiments of Al-Fumarateand CAU-10(Al)-H
In: 4. European Conference on Metal Organic Frameworks and Porous Polymers online 2021-09-10 - 2021-09-15, 2021

Henninger, Matthias Roland Wolfgang
Rustam, Lina
Ernst, Sebastian-Johannes
Velte, Andreas
Seiler, Jan Michael
et al.

[Contribution to a conference proceedings]
Exploring the Reaction Network of 1, 3-Dioxolane-Hydroperoxide Radical Low-Temperature Oxidation with a Novel Molecular Dynamics Acceleration Technique
In: 10th European Combustion Meeting : April 14-15, 2021, virtual edition : proceedings volume / local organizing committee: Fabrizio Scala [und 20 weitere], 148-152, 2021

Krep, Lukas
Huang, Can
Kopp, Wassja Alexander
Leonhard, Kai (Corresponding author)

[Contribution to a conference proceedings]
Analysis of recrossing in molecular dynamics simulations from energy fluctuations
In: 10th European Combustion Meeting : April 14-15, 2021, virtual edition : proceedings volume / local organizing committee: Fabrizio Scala [und 20 weitere], 92-96, 2021

Kopp, Wassja Alexander
Schmalz, Felix
Krep, Lukas
Dietze, Patrick
Leonhard, Kai (Corresponding author)

[Contribution to a conference proceedings]
Reaction Kinetics for low-temperature oxidation of 1,3-dioxolane
In: 10th European Combustion Meeting : April 14-15, 2021, virtual edition : proceedings volume / local organizing committee: Fabrizio Scala [und 20 weitere], 210-213, 2021

Roy, Indu Sekhar
Huang, Can
Leonhard, Kai (Corresponding author)

[Journal Article]
Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration
In: Journal of chemical information and modeling, 61 (12), 5853-5870, 2021
[DOI: 10.1021/acs.jcim.1c00668]

Rath, Gabriel (Corresponding author)
Kopp, Wassja Alexander
Leonhard, Kai

[Journal Article]
The impact of top-quark modelling on the exclusion limits in tt¯tt¯+DM searches at the LHC
In: The European physical journal / C, 81 (11), 1029, 2021
[DOI: 10.1140/epjc/s10052-021-09831-0]

Hermann, Julian
Worek, Malgorzata (Corresponding author)

[Contribution to a book, Journal Article]
Designed to Be Green, Economic, and Efficient : A Ketone-Ester-Alcohol-Alkane Blend for Future Spark-Ignition Engines
In: ChemSusChem, 14 (23), 5254-5264, 2021
[DOI: 10.1002/cssc.202101704]

Ackermann, Philipp
Braun, Karsten E.
Burkardt, Patrick
Heger, Sebastian
König, Andrea
et al.

[Journal Article]
A Comprehensive Experimental and Kinetic Modeling Study of the Combustion Chemistry of Diethoxymethane
In: Energy & fuels, 35 (19), 16086-16100, 2021
[DOI: 10.1021/acs.energyfuels.1c01988]

Jacobs, Sascha
Döntgen, Malte
Alquaity, Awad B. S.
Hesse, Raik
Kruse, Stephan
et al.

[Conference Presentation]
Completely Non-Invasive pH-Monitoring in Bioprocesses using Good’s Buffers and Raman Spectroscopy
In: 5. European Conference on Process Analytics and Control Technology online 2021-11-15 - 2021-11-17, 2021

Müller, David Heinrich
Flake, Carsten
Bahr, Leo Alexander
Brands, Thorsten
Koß, Hans-Jürgen

[Journal Article]
Corrigendum to "Decarbonizing copper production by power-to-hydrogen: A techno-economic analysis" [J. Clean. Prod. 306 (2021) 127191]
In: Journal of cleaner production, 322, 129144, 2021
[DOI: 10.1016/j.jclepro.2021.129144]

Röben, Fritz T. C.
Schöne, Nikolas
Bau, Uwe
Reuter, Markus A.
Dahmen, Manuel
et al.

[Journal Article]
Is electrochemical CO$_{2}$ reduction the future technology for power-to-chemicals? An environmental comparison with H$_{2}$-based pathways
In: Sustainable energy & fuels, 5 (22), 5748-5761, 2021
[DOI: 10.1039/D1SE00975C]

Wyndorps, Jan
Ostovari, Hesam
von der Aßen, Niklas Vincenz (Corresponding author)

[Journal Article]
Achieving net-zero greenhouse gas emission plastics by a circular carbon economy
In: Science, 374 (6563), 71-76, 2021
[DOI: 10.1126/science.abg9853]

Meys, Raoul (Corresponding author)
Kätelhön, Arne
Bachmann, Marvin
Winter, Benedikt
Zibunas, Christian
et al.

[Book, Dissertation / PhD Thesis]
Prediction of reaction rate constants for the synthesis of microgels
In: Aachener Beiträge zur technischen Thermodynamik 33, 2021

Kröger, Leif Christian

[Journal Article]
Formation of Substituted Alkyls as Precursors of Peroxy Radicals with a Rapid H-Shift in the Atmosphere
In: The journal of physical chemistry letters, 12 (36), 8790-8797, 2021
[DOI: 10.1021/acs.jpclett.1c02503]

Wu, Xiaoqing
Huang, Can
Chai, Jiajue
Zhang, Feng (Corresponding author)

[Journal Article]
Method for Automatic Generation of Indirect Hard Models using crossvalidation (MAGIC) for the spectral analysis of mixture spectra
In: Chemometrics and intelligent laboratory systems, 217, 104419, 2021
[DOI: 10.1016/j.chemolab.2021.104419]

Wöhl, Justus
Meltzow, F.
Koß, Hans-Jürgen (Corresponding author)

[Journal Article]
Exploring the fuel structure dependence of laminar burning velocity : A machine learning based group contribution approach
In: Combustion and flame, 232, 111525, 2021
[DOI: 10.1016/j.combustflame.2021.111525]

vom Lehn, Florian Alexander (Corresponding author)
Cai, Liming
Copa Cáceres, Bruno
Pitsch, Heinz

[Conference Presentation]
Adaptive Rolling Horizon for operational optimization of multi-energy systems
In: 34r. International Conference On Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy Systems Taormina 2021-06-27 - 2021-07-02, 2021

Kämper, Andreas
Geers, Philipp
Leenders, Ludger
Bardow, André

[Conference Presentation]
HENDling: Simultaneous Heat Exchanger Network Design and Scheduling for Batch Processes
In: 34r. International Conference On Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy Systems Taormina 2021-06-27 - 2021-07-02, 2021

Hagedorn, Dörthe Franzisca
Balhorn, Lukas Schulze
Seele, Hagen
Kämper, Andreas
von der Aßen, Niklas Vincenz

[Journal Article]
AutoMoG 3D : Automated Data-Driven Model Generation of Multi-Energy Systems Using Hinging Hyperplanes
In: Frontiers in energy research, 9, 719658, 2021
[DOI: 10.3389/fenrg.2021.719658]

Kämper, Andreas (Corresponding author)
Holtwerth, Alexander
Leenders, Ludger
Bardow, André (Corresponding author)

[Poster]
Fuel design by combined machine learning and predictive thermodynamics
In: 9. Internationale Konferenz - Fuel Science- From Production to Propulsion Aachen digital 2021-06-22 - 2021-06-24, 2021

Fleitmann, Lorenz Heinrich Johannes
Ackermann, Philipp
Rittig, Jan Gerald
Schweidtmann, Artur M.
König, Andrea
et al.

[Poster]
Fuel design by combined machine learning and predictive thermodynamics
In: Fuel Science - From Production to Propulsion Aachen digital 2021-06-22 - 2021-06-24, 2021

Fleitmann, Lorenz Heinrich Johannes
Ackermann, Philipp
Rittig, Jan Gerald
Schweidtmann, Artur M.
König, Andrea
et al.

[Conference Presentation]
Design and Multi-Disciplinary Assessment of a New FSC Blend for Ultra-High Efficiency Engines
In: Fuel Science - From Production to Propulsion Aachen digital 2021-06-22 - 2021-06-24, 2021

Dahmen, Manuel
Burkhardt, Patrick
Ackermann, Philipp
Braun, Karsten E.
Heger, Sebastian
et al.

[Poster]
Expanding the scope of computer-aided molecular and process design
In: 9. International Conference Fuel Science - From Production to Propulsion online 2021-06-22 - 2021-06-24, 2021

Hermann, Julian
Raßpe-Lange, Lukas
Kaminski, Sebastian
Leonhard, Kai

[Journal Article]
CAT-COSMO-CAMPD : Integrated in silico design of catalysts and processes based on quantum chemistry
In: Computers & chemical engineering : CACE, 153, 107438, 2021
[DOI: 10.1016/j.compchemeng.2021.107438]

Gertig, Christoph Udo
Fleitmann, Lorenz Heinrich Johannes
Hemprich, Carl
Hense, Janik
Bardow, André (Corresponding author)
et al.

[Conference Presentation]
Toward carbon-neutral cement industry via CO2 mineralization
In: 18. International Conference on Carbon Dioxide Utilization online 2021-07-20 - 2021-07-20, 2021

Ostovari, Hesam
Müller, Leonard Jan
Skocek, Jan
Bardow, André

[Journal Article]
An insight into the reaction kinetics of CH3 + O2(a1Δg) and its enhancement effect on methane ignition
In: Proceedings of the Combustion Institute, 38 (1), 691-698, 2020
[DOI: 10.1016/j.proci.2020.07.121]

Zhang, Feng (Corresponding author)
Huang, Can
Wu, Xiaoqing
Xie, Binbin
Shen, Lin

[Journal Article]
Combined experimental and theoretical study on photoionization cross sections of benzonitrile and o/m/p-cyanotoluene
In: The journal of chemical physics, 154 (24), 244301, 2021
[DOI: 10.1063/5.0053119]

Huang, Jiabin
Huang, Can
Wu, Xiaoqing
Hou, Qifeng
Tian, Guangjun
et al.

[Journal Article]
Comparing pathways for electricity-based production of dimethoxymethane as a sustainable fuel
In: Energy & environmental science (7), 3686-3699, 2021
[DOI: 10.1039/D1EE00689D]

Burre, Jannik
Bongartz, Dominik
Deutz, Sarah
Asmelash, Chalachew Mebrahtu
Osterthun, Ole
et al.

[Report]
Industriewärme klimaneutral: Strategien und Voraussetzungen für die Transformation, 2021

Begemann, Tania
Budt, Marcus
Glasner, Christoph
Herrig, Stefan
Reinert, Christiane
et al.

[Poster]
Systematic testing of highly reduced mechanisms for high-temperature ignition
In: 38. International Symposium on Combustion online 2021-01-24 - 2021-01-29, 2021

Kopp, Wassja Alexander
Niessen, Oliver
Minwegen, Heiko Julian
Beeckmann, Joachim
Pitsch, Heinz
et al.