Person

Leif Christian Kröger

M. Sc.

Model-Based Fuel Design

Kröger, Leif Christian
Chair of Technical Thermodynamics

Address

Building: 1300

Room: 217

Schinkelstraße 8

52062 Aachen

Contact

workPhone
Phone: +49 241 80 95356
Fax: +49 241 80 92255
 

Publications

Source Author(s)
[Poster]
Combining Process Short cuts and Artificial Neural Networks for Predictive Life Cycle Assessment of Chemicals
Foundations of Process Analytics and Machine learning, 2019
Kleinekorte, Johanna
Welz, Marcel
Fleitmann, Lorenz Heinrich Johannes
Kröger, Leif Christian
Leonhard, Kai Olaf
et al.
[Contribution to a book, Contribution to a conference proceedings]
A Neural Network-Based Framework to Predict Process-Specific Environmental Impacts
29th European Symposium on Computer Aided Process Engineering / Kleinekorte, Johanna ; : Elsevier, 2019, ; ISSN: 15707946 ; ISBN: 9780128186343 ; doi:10.1016/B978-0-12-818634-3.50242-3, 1447-1452, 2019
[DOI: 10.1016/B978-0-12-818634-3.50242-3]
Kleinekorte, Johanna
Kröger, Leif
Leonhard, Kai
Bardow, André
[Journal Article]
Dynamic Optimization of a Fed-Batch Microgel Synthesis
IFAC-PapersOnLine, 52 (1), 394 - 399, 2019
[DOI: 10.1016/j.ifacol.2019.06.094]
Jung, Falco
Janssen, Franca A. L.
Caspari, Adrian
Spütz, Hendrik
Kröger, Leif
et al.
[Journal Article]
Detailed kinetic modeling of dimethoxymethane : Part II: Experimental and theoretical study of the kinetics and reaction mechanism
Combustion and flame, 205, 522-533, 2019
[DOI: 10.1016/j.combustflame.2018.12.026]
Jacobs, Sascha
Döntgen, Malte
Alquaity, Awad
Kopp, Wassja Alexander
Kröger, Leif Christian
et al.
[Poster]
Exploring Biofuel Low-Temperature Chemistry with a Hybrid Reactive MD/QM Scheme
9th European Combustion Meeting Lisbon 2019-04-14 - 2019-04-17, 2019
Krep, Lukas
Kopp, Wassja Alexander
Kröger, Leif Christian
Schmalz, Felix
Leonhard, Kai Olaf
[Conference Presentation]
Ab-initio reaction models from hybrid reactive molecular dynamics and QM chemistry simulations
17th International Conference on Numerical Combustion Aachen 2019-05-06 - 2019-05-08, 2019
Krep, Lukas
Döntgen, Malte
Schmalz, Felix
Kopp, Wassja Alexander
Kröger, Leif Christian
et al.
[Journal Article]
Synthesis and Structure of Deuterated Ultra-Low Cross-Linked poly(N-isopropylacrylamide) Microgels
Polymer chemistry, 10 (19), 2397-2405, 2019
[DOI: 10.1039/C8PY01699B]
Brugnoni, Monia
Nickel, Anne C.
Kröger, Leif Christian
Scotti, Andrea
Pich, Andrij
et al.
[Journal Article]
Ab initio kinetics predictions for H-atom abstraction from diethoxymethane by hydrogen, methyl, and ethyl radicals and the subsequent unimolecular reactions
Proceedings of the Combustion Institute, 37 (1), 275-282, 2018
[DOI: 10.1016/j.proci.2018.06.056]
Kröger, Leif Christian
Döntgen, Malte
Firaha, Dzmitry
Kopp, Wassja Alexander
Leonhard, Kai Olaf
[Poster]
An experimental and modeling study of the combustion of dimethoxy methane
37th International Symposium on Combustion Dublin 2018-07-29 - 2018-08-03, 2018
Jacobs, Sascha
Kröger, Leif Christian
Kopp, Wassja Alexander
Döntgen, Malte
Burke, U.
et al.
[Poster]
Prediction of Equilibrium Constants from Reactive Molecular Dynamics Simulations
Indo-German Symposium on Sustainable Energy Aachen 2018-11-14 - 2018-11-14, 2018
Kröger, Leif Christian
Döntgen, Malte
Kopp, Wassja Alexander
Krep, Lukas
Schmalz, Felix
et al.
[Poster]
Pressure-accelerated Dynamics – Reaktive molekulardynamische Untersuchung der Niedertemperaturverbrennung von Pentan bei hohen Drücken
Thermodynamik-Kolloquium Kassel 2018-09-26 - 2018-09-28, 2018
Krep, Lukas
Kopp, Wassja Alexander
Kröger, Leif Christian
Döntgen, Malte
Leonhard, Kai Olaf
[Abstract, Contribution to a conference proceedings, Journal Article]
Automatisiertes In-silico-Design von optimalen Lösungsmitteln für Reaktionen auf Basis quantenchemischer Methoden
Chemie - Ingenieur - Technik : CIT, 90 (9), V3.19, 2018
[DOI: 10.1002/cite.201855153]
Gertig, Christoph
Kröger, Leif Christian
Scheffczyk, Jan David
Bardow, André
Leonhard, Kai Olaf
[Journal Article]
Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations
Journal of chemical information and modeling, 58 (7), 1343-1355, 2018
[DOI: 10.1021/acs.jcim.8b00078]
Döntgen, Malte
Schmalz, Felix
Kopp, Wassja Alexander
Kröger, Leif Christian
Leonhard, Kai Olaf
[Poster]
Prediction of chain propagation rate constants in microgel synthesis systems
2nd Summer school on Functional Microgels and Microgel Systems, 2018
Kröger, Leif Christian
Leonhard, Kai Olaf
[Conference Presentation]
Combustion chemistry of diethoxymethane (DEM): experiments, theory and modeling
6th International Conference - Tailor-Made Fuels from Biomass 2018 Aachen 2018-06-19 - 2018-06-21, 2018
Kopp, Wassja Alexander
Kröger, Leif Christian
Cai, Liming
Hesse, Raik
Kruse, Stephan
et al.
[Contribution to a book, Contribution to a conference proceedings]
Kinetic Modeling of Precipitation Terpolymerization for Functional Microgels
28th European Symposium on Computer Aided Process Engineering / Edited by Anton Friedl, Jiří J. Klemeš, Stefan Radl, Petar S. Varbanov, Thomas Wallek, 109-114, 2018
[DOI: 10.1016/B978-0-444-64235-6.50021-8]
Janssen, Franca Alisa Laura
Ksiazkiewicz, Agnieszka
Kather, Michael
Kröger, Leif Christian
Mhamdi, Adel
et al.
[Conference Presentation]
Enhancement of Reaction Rates by Computer-Aided Molecular Design of Solvents Using COSMO-RS
COSMO-RS Symposium 2018 Köln 2018-03-06 - 2018-03-08, 2018
Gertig, Christoph
Kröger, Leif Christian
Fleitmann, Lorenz Heinrich Johannes
Scheffczyk, Jan David
Bardow, André
et al.
[Journal Article]
The furan microsolvation blind challenge for quantum chemical methods: First steps
The journal of chemical physics, 148 (1), 1-13, 2018
[DOI: 10.1063/1.5009011]
Gottschalk, Hannes C.
Poblotzki, Anja
Suhm, Martin A.
Al-Mogren, Muneerah M.
Antony, Jens
et al.
[Journal Article]
Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions
Combustion and flame, 189, 433-442, 2017
[DOI: 10.1016/j.combustflame.2017.07.037]
Kopp, Wassja Alexander
Kröger, Leif Christian
Döntgen, Malte
Jacobs, Sascha
Burke, Ultan
et al.
[Conference Presentation]
Enhancing Reaction Rates by Automated in silico Solvent Screening
AIChE Annual Meeting 2017 Minneapolis 2017-10-29 - 2017-11-03, 2017
Gertig, Christoph
Kröger, Leif Christian
Scheffczyk, Jan David
Langanke, Jens
Leonhard, Kai Olaf
et al.
[Poster]
Hydrogen Abstraction and Subsequent β-Scission of Dimethoxymethane
European Combustion Meeting Dubrovnik 2017-04-18 - 2017-04-21, 2017
Kröger, Leif Christian
Kopp, Wassja Alexander
Döntgen, Malte
Jacobs, Sascha
Burke, Ultan
et al.
[Conference Presentation]
Ab initio reaction models from hybrid reactive molecular dynamics and quantum chemistry simulations
Jahrestreffen der ProcessNet-Fachgruppe Molekulare Modellierung Frankfurt 2017-03-08 - 2017-03-10, 2017
Döntgen, Malte
Przybylski-Freund, Marie-Dominique
Schmalz, Felix
Kopp, Wassja Alexander
Kröger, Leif Christian
et al.
[Conference Presentation]
Experimental and Numerical Kinetic Study of a Novel Biofuel for Spark-ignition Engine Combustion: Cyclopentanol
Tailor-Made Fuels - From Production to Propulsion Aachen 2017-06-20 - 2017-06-22, 2017
Cai, Linlin
Ramalingam, Ajoy Kumar
Döntgen, Malte
Kruse, Stephan
Minwegen, Heiko
et al.
[Conference Presentation]
Automatisiertes Lösungsmittelscreening zur Optimierung von Reaktionssystemen auf Basis quantenchemischer Methoden
Thermodynamik-Kolloquium 2017 Dresden 2017-09-27 - 2017-09-29, 2017
Gertig, Christoph
Kröger, Leif Christian
Scheffczyk, Jan David
Langanke, Jens
Leonhard, Kai Olaf
et al.
[Journal Article]
Synthesis of Poly(N-vinylcaprolactam)-Based Microgels by Precipitation Polymerization: Process Modeling and Experimental Validation
Industrial & engineering chemistry research, 56 (49), 14545-14556, 2017
[DOI: 10.1021/acs.iecr.7b03263]
Janssen, Franca Alisa Laura
Kather, Michael
Kröger, Leif Christian
Mhamdi, Adel
Leonhard, Kai Olaf
et al.
[Abstract, Contribution to a conference proceedings]
Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations
[4th International Conference on Computational Engineering, ICCE 2017, 2017-09-28 - 2017-09-29, Darmstadt, Germany], 54-54, 2017
Kröger, Leif Christian
Kopp, Wassja Alexander
Döntgen, Malte
Firaha, Dzmitry
Leonhard, Kai Olaf
[Contribution to a conference proceedings]
Bestimmung des statistischen Fehlers von seltenen Ereignissen in reaktiven molekulardynamischen Simulationen
[Thermodynamik-Kolloquium 2017, 2017-09-27 - 2017-09-29, Dresden, Germany], 2017
Kröger, Leif Christian
Kopp, Wassja Alexander
Döntgen, Malte
Leonhard, Kai Olaf
[Journal Article]
Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations
Journal of chemical theory and computation : JCTC, 13 (9), 3955-3960, 2017
[DOI: 10.1021/acs.jctc.7b00524]
Kröger, Leif Christian
Kopp, Wassja Alexander
Döntgen, Malte
Leonhard, Kai Olaf
[Journal Article]
Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom
Journal of chemical theory and computation : JCTC, 13 (9), 4270-4280, 2017
[DOI: 10.1021/acs.jctc.7b00489]
Schappals, Michael
Mecklenfeld, Andreas
Kröger, Leif Christian
Botan, Vitalie
Köster, Andreas
et al.
[Poster]
Fundamental investigation of the oxidation kinetics of dimethoxy methane
5th International Conference 2017 Tailor-Made Fuels - From Production to Propulsion Aachen 2017-06-20 - 2017-06-22, 2017
Jacobs, Sascha
Burke, Ultan
Kröger, Leif Christian
Kopp, Wassja Alexander
Döntgen, Malte
et al.
[Poster]
Experimental and theoretical study of the kinetics and reactions mechanism of dimethoxy methane
8th European Combustion Meeting Dubrovnik 2017-04-18 - 2017-04-21, 2017
Jacobs, Sascha
Burke, Ultan
Kröger, Leif Christian
Kopp, Wassja Alexander
Döntgen, Malte
et al.
[Conference Presentation]
Experimental and Numerical Kinetics Study of a Novel Biofuel for Spark-ignition Engine Combustion: Cyclopentanol
5th International Conference 2017 Tailor-Made Fuels - From Production to Propulsion Aachen 2017-06-20 - 2017-06-22, 2017
Cai, Liming
Ramalingam, Ajoy Kumar
Döntgen, Malte
Kruse, Stephan
Minwegen, Heiko
et al.
[Poster]
Dissociation cascades of oxymethylene ethers
8th European Combustion Meeting Dubrovnik 2017-04-18 - 2017-04-21, 2017
Döntgen, Malte
Wächter, Daniel
Kröger, Leif Christian
Kopp, Wassja Alexander
Leonhard, Kai Olaf
[Poster]
Hydrogen Abstraction and Subsequent beta-Scission of Dimethoxymethane
8th European Combustion Meeting Dubrovnik 2017-04-18 - 2017-04-21, 2017
Kröger, Leif Christian
Kopp, Wassja Alexander
Döntgen, Malte
Jacobs, Sascha
Burke, Ultan
et al.
[Journal Article]
Prediction of Chain Propagation Rate Constants of Polymerization Reactions in Aqueous NIPAM/BIS and VCL/BIS Systems
The journal of physical chemistry / B, 121 (13), 2887-2895, 2017
[DOI: 10.1021/acs.jpcb.6b09147]
Kröger, Leif Christian
Kopp, Wassja Alexander
Leonhard, Kai Olaf
[Journal Article]
Experimental and numerical study of a novel biofuel: 2-Butyltetrahydrofuran
Combustion and flame, 178, 257-267, 2017
[DOI: 10.1016/j.combustflame.2016.12.021]
Cai, Liming
Minwegen, Heiko
Beeckmann, Joachim Lutz
Burke, Ultan
Tripathi, Rupali
et al.
[Journal Article]
Ab initio kinetics predictions for H-atom abstraction from 2-butanone by H˙ and C˙H3 and the subsequent unimolecular reactions
Proceedings of the Combustion Institute, 36 (1), 203-210, 2016
[DOI: 10.1016/j.proci.2016.06.162]
Kopp, Wassja Alexander
Burke, Ultan
Döntgen, Malte
Kröger, Leif Christian
Minwegen, Heiko
et al.
[Journal Article]
Hot β-scission of radicals formed via hydrogen abstraction
Proceedings of the Combustion Institute, 36 (1), 135-142, 2016
[DOI: 10.1016/j.proci.2016.06.088]
Döntgen, Malte
Kröger, Leif Christian
Leonhard, Kai Olaf
[Poster]
Modeling of Microgel Synthesis by Precipitation Polymerization
ProcessNet-Jahrestagung Aachen 2016-09-12 - 2016-09-15, 2016
Janssen, Franca
Kather, Michael
Kröger, Leif Christian
Mhamdi, Adel
Leonhard, Kai Olaf
et al.
[Poster]
Modeling of Microgel Synthesis by Precipitation Polymerization
2016 AIChE Annual Meeting San Francisco 2016-11-13 - 2016-11-18, 2016
Janssen, Franca A. L.
Kather, Michael
Kröger, Leif Christian
Mhamdi, Adel
Leonhard, Kai Olaf
et al.
[Poster]
Reaction model development : A forward approach
3rd Aachen Conference on Computational Engineering Science Aachen 2015-07-20 - 2015-07-23, 2015
Döntgen, Malte
Kröger, Leif Christian
Leonhard, Kai Olaf
[Poster]
Vorhersage thermodynamischer Gleichgewichtskonstanten aus reaktiven Simulationen
Thermodynamik-Kolloquium 2015 Bochum 2015-10-05 - 2015-10-07, 2015
Döntgen, Malte
Kopp, Wassja Alexander
Przybylski-Freund, Marie-Dominique
Kröger, Leif Christian
Leonhard, Kai Olaf
[Conference Presentation]
Reaction model development - A forward approach
3rd Aachen Conference on Computational Engineering Science Aachen 2015-07-20 - 2015-07-23, 2015
Döntgen, Malte
Kröger, Leif C.
Leonhard, Kai Olaf
[Conference Presentation]
Vorhersage thermodynamischer Gleichgewichtskonstanten aus reaktiven Simulationen
Thermodynamik-Kolloquium 2015 Bochum 2015-10-05 - 2015-10-07, 2015
Döntgen, Malte
Kopp, Wassja A.
Przybylski-Freund, Marie-Dominique
Kröger, Leif C.
Leonhard, Kai Olaf
[Conference Presentation]
Determination of reaction pathways, rates and transition states using reactive molecular dynamics simulations
International Workshop on Molecular Modeling and Simulation Frankfurt am Main 2015-03-23 - 2015-03-24, 2015
Döntgen, Malte
Przybylski-Freund, Marie-Dominique
Kröger, Leif C.
Kopp, Wassja A.
Ismail, Ahmed E.
et al.
[Journal Article]
Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations
Journal of chemical theory and computation, 11 (6), 2517-2524, 2015
[DOI: 10.1021/acs.jctc.5b00201]
Döntgen, Malte
Przybylski-Freund, Marie-Dominique
Kröger, Leif C.
Kopp, Wassja A.
Ismail, Ahmed E.
et al.
[Conference Presentation]
Analyse komplexer Reaktionsnetzwerke und Ermittlung kinetischer Daten aus reaktiven molekulardynamischen Simulationen
Thermodynamik-Kolloquium 2014 Stuttgart 2014-09-22 - 2014-09-24, 2014
Kopp, A.
Döntgen, Malte
Przybylski-Freund, Marie-Dominique
Kröger, Leif Christian
Leonhard, Kai Olaf