[Poster]
Decarbonizing the glass melting process: Assessing the potential of energy efficiency measures and fuel switching to hydrogen
In: 2nd Aachen Hydrogen Colloquium Aachen 2023-04-18 - 2023-04-19, 2023

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

[Journal Article]
Bioprocess in‐line monitoring using Raman spectroscopy and Indirect Hard Modeling (IHM): A simple calibration yields a robust model
In: Biotechnology and Bioengineering, 2023
[DOI: 10.1002/bit.28424]

Müller, David Heinrich
Flake, Carsten
Brands, Thorsten
Koß, Hans-Jürgen (Corresponding author)

[Preprint]
The first HyDRA challenge for computational vibrational spectroscopy, 2023
[DOI: 10.26434/chemrxiv-2023-wd261-v2]

Fischer, Taija L.
Bödecker, Margarethe
Schweer, Sophie M.
Dupont, Jennifer
Lepère, Valéria
et al.

[Conference Presentation]
Optimal Data-driven Design Decisions for Industrial Energy System Transformation: SecMOD 4DecIdE
In: 2nd Workshop on Energy, Climate and ESG Oslo 2023-05-02 - 2023-05-02, 2023

Schricker, Hendrik
Kuperjans, Frederike
Kämper, Andreas
Reinert, Christiane
Bardow, André
et al.

[Dataset]
Data belonging to the publication "DISSOLVE: Database of ionic solutes’ solvation free energies", 2023
[DOI: 10.22000/883]

Nevolianis, Thomas
Baumann, Matthias
Viswanathan, Narasimhan
Kopp, Wassja Alexander
Leonhard, Kai

[Dataset]
Data belonging to the publication "Understanding the Monomer Deuteration Effect on the Transition Temperature of poly(N-isopropylacrylamide) Microgels in H2O", 2023
[DOI: 10.22000/857]

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

[Conference Presentation]
A hybrid in-silico and experimental kinetics study of glycidyl methacrylate-functionalized N-vinylcaprolactam microgel synthesis
In: APS March Meeting 2023, 2023

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

[Journal Article]
Improved modeling of anharmonicity for furan microsolvation
In: Physical chemistry, chemical physics : PCCP, 25 (16), 11316-11323, 2023
[DOI: 10.1039/D2CP03907A]

Kopp, Wassja Alexander (Corresponding author)
Mödden, Matthias L. (Corresponding author)
Viswanathan, Narasimhan
Rath, Gabriel (Corresponding author)
Leonhard, Kai

[Journal Article]
Boosting operational optimization of multi-energy systems by artificial neural nets
In: Computers & chemical engineering, 173, 108208, 2023
[DOI: 10.1016/j.compchemeng.2023.108208]

Kämper, Andreas
Delorme, Roman
Leenders, Ludger
Bardow, André (Corresponding author)

[Journal Article]
Influence of oxygen atoms and ring strain on the low-temperature oxidation pathways of 1,3-dioxolane
In: The journal of physical chemistry / A, 127 (13), 2992-2999, 2023
[DOI: 10.1021/acs.jpca.2c07753]

Roy, Indu Sekhar
Döntgen, Malte
Huang, Can
Kopp, Wassja Alexander
Leonhard, Kai (Corresponding author)

[Journal Article]
The role of carbon capture and storage to achieve net-zero energy systems: Trade-offs between economics and the environment
In: Renewable & sustainable energy reviews, 178, 113246, 2023
[DOI: 10.1016/j.rser.2023.113246]

Shu, David Yang
Deutz, Sarah
Winter, Benedikt Alexander
Baumgärtner, Nils Julius
Leenders, Ludger
et al.

[Journal Article]
Physical pooling functions in graph neural networks for molecular property prediction
In: Computers & chemical engineering, 172, 108202, 2023
[DOI: 10.1016/j.compchemeng.2023.108202]

Schweidtmann, Artur M.
Rittig, Jan Gerald
Weber, Jana M.
Grohe, Martin
Dahmen, Manuel
et al.

[Journal Article]
DISSOLVE: Database of ionic solutes’ solvation free energies
In: Fluid phase equilibria, 571, 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, 277, 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 : CACE, 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, 14 (13), 1447-1455, 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, 25 (8), e202200786, 2022
[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)

[Contribution to a book, 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, 24 (7), e202200783, 2022
[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)

[Contribution to a conference proceedings, Journal Article]
Evaluation of partially premixed turbulent flame stability from mixture fraction statistics in a slot burner
In: Combustion science and technology : CST, 195 (7), 1-17, 2018
[DOI: 10.1080/00102202.2018.1452393]

Kruse, Stephan (Corresponding author)
Mansour, Mohy S.
Elbaz, Ayman M.
Varea, Emilien
Grünefeld, Gerd
et al.

[Preprint]
Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction, 2022
[DOI: 10.48550/ARXIV.2207.13779]

Schweidtmann, Artur M.
Rittig, Jan Gerald
Weber, Jana M.
Grohe, Martin
Dahmen, Manuel
et al.

[Journal Article]
Solving the riddle of the high-temperature chemistry of 1,3-dioxolane
In: Proceedings of the Combustion Institute, In Press, 2022
[DOI: 10.1016/j.proci.2022.07.194]

Wildenberg, Alina (Corresponding author)
Döntgen, Malte
Roy, Indu Sekhar
Huang, Can
Lefort, Benoîte
et al.

[Conference Presentation]
Real-time optimal operation of a power-to-gas energy supply system
In: Power-to-Gas Workshop Duisburg 2022-09-28 - 2023-09-28, 2022

Wang, Yifan

[Conference Presentation]
Carbon Border Adjustment to avoid carbon leakage for Europe's chemical industry? - A life-cycle based assessment
In: 43. 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: 32. 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)