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)
[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.
[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 / Janssen, Franca A.L. ; : Elsevier, 2018, ; ISSN: 15707946 ; ISBN: 9780444642356 ; doi:10.1016/B978-0-444-64235-6.50021-8, 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.
[Journal Article]
Detailed kinetic modeling of dimethoxymethane : Part I:thermochemistry and kinetics predictions for key reactions
Combustion and flame, 189, 433-442, 2018
[DOI: 10.1016/j.combustflame.2017.07.037]
Kopp, Wassja Alexander
Kröger, Leif Christian
Döntgen, Malte
Burke, Ultan
Curran, Henry J.
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.
[Poster]
Prediction of chain propagation rate constants in microgel synthesis systems
The second summer school on Functional Microgels and Microgel Systems, 2018
Kröger, Leif Christian
Leonhard, Kai Olaf
[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.
[Conference Presentation]
Enhancing Reaction Rates by Automated in silico Solvent Screening
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.
[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]
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, Franz
Kopp, Wassja Alexander
Kröger, Leif Christian
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.
[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]
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.
[Journal Article]
Hot β-scission of radicals formed via hydrogen abstraction
Proceedings of the Combustion Institute, 36 (1), 135-142, 2017
[DOI: 10.1016/j.proci.2016.06.088]
Döntgen, Malte
Kröger, Leif Christian
Leonhard, Kai Olaf
[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, 2017
[DOI: 10.1016/j.proci.2016.06.162]
Kopp, Wassja Alexander
Burke, Ultan
Döntgen, Malte
Kröger, Leif Christian
Minwegen, Heiko
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
[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.
[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
[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.
[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
[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
[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], 2017
Kröger, Leif Christian
Kopp, Wassja Alexander
Döntgen, Malte
Firaha, Dzmitry
Leonhard, Kai Olaf
[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]
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.
[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]
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.
[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
[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
[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