Dr. Malte Döntgen

Dr. Malte Döntgen

Member

AICES

Advisor / Co. Advisor

Prof. Leonhard

Dissertation

Reaction Models from Reactive Molecular Dynamics and High-Level Kinetics Predictions

Contact

AICES Graduate School
RWTH Aachen University
Schinkelstr. 2
D-52062 Aachen
Germany

Office: room 431 b (Rogowski building, 4th floor)
Phone: +49(0)241 80 99 139
Fax: +49(0)241 80 628 498
Email: doentgen@aices.rwth-aachen.de

Education

12/2013 - 01/2017 Doctoral student at AICES Graduate School, RWTH Aachen University, Germany
10/2008 - 11/2013 Student of Mechanical Engineering at RWTH Aachen University, Germany

Professional Career

05/2014 - 08/2014 Guest Graduate Student, Chemical Sciences and Engineering, Argonne National Laboratory, United States
04/2013 - 09/2013 Student Assistant, Department of Chemical Engineering - Mechanical Process Engineering (AVT.MVT), RWTH Aachen University, Germany
05/2012 - 11/2013 Student Research Assistant, Chair of Technical Thermodynamics (LTT), RWTH Aachen University, Germany
10/2011 - 03/2012 Intern, Philips GTD Aachen, Germany
12/2010 - 09/2011 Student Research Assistant, Chair for Technical Thermodynamics (LTT), RWTH Aachen University, Germany

Research Interests

Reaction Models from Reactive Molecular Dynamics and High-Level Kinetics Predictions

Thesis

M.Döntgen. The Relation of Yield Stress and Shear Moduli in Thixotropic, Viscoelastic Yield Stress Suspensions. Master's Thesis at AVT.MVT, RWTH Aachen (Germany), November 2013.

Publications

Journal articles

M.Döntgen, L.C.Kröger and K.Leonhard
Hot β-Scission of radicals formed via hydrogen abstraction
Proceedings of the Combustion Institute, 2016, accepted.

W.A.Kopp, U.Burke, M.Döntgen, L.C.Kröger, H.Minwegen, K.A.Heufer and K.Leonhard
Ab initio kinetics predictions for H-atom abstraction from 2-butanone by H and CH3 and the subsequent unimolecular reactions
Proceedings of the Combustion Institute, 2016, accepted.

M.Döntgen and K.Leonhard
Reactions of Chemically Activated Formic Acid Formed via HCO + OH
Journal of Physical Chemistry A, 120(11): 1819-1824, 2016.

M.Döntgen, M.-D.Przybylski-Freund, L.C.Kröger, W.A.Kopp, A.E.Ismail and K.Leonhard
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.

W.A.Kopp, R.T.Langer, M.Döntgen and K.Leonhard
Hydrogen Abstraction from n-Butyl Formate by H. and HO2.
Journal of Physical Chemistry A, 117(31): 6757-6770, 2013.

Conference presentations

M.Döntgen, M.-D.Przybylski-Freund, L.C.Kröger, W.A.Kopp, A.E.Ismail and K.Leonhard
Determination of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations
International Workshop Molecular Modelling and Simulation: Science, Engineering and Industrial Applications, Frankfurt, Germany, 2015.

M.Döntgen
Reaction models from reactive MD and Kinetics predictions of reaction networks using the Master Equation
1. Workshop on "Ab initio Calculations for Molecular Properties, Chemical Kinetics and Kinetic Modelling", PTB Braunschweig, Germany, 2015.

M.Döntgen, R.Tripathi, H.Minwegen, W.A.Kopp, A.Sudholt, U.Burke, A.Heufer, H.Pitsch, K.Leonhard
A Kinetic Modeling Study of High-Temperature γ-Valerolactone Combustion Including Multiple-Well-Skipping Hot β-Scission
4th International Conference on Tailor-Made Fuels -- From Production to Propuslion, Aachen, Germany, 2016.

M.Döntgen, L.C.Kröger, K.Leonhard
Hot β-Scission of radicals formed via hydrogen abstraction
36th International Symposium on Comubstion, Seoul, South Korea, 2016.

Posters

M.Döntgen, J.Beeckmann, K.Leonhard, H.Pitsch and S.J.Klippenstein
Update of key reactions in the low-temperature oxidation chemistry of diemthyl ether and analytic ignition delay times
European Combustion Meeting, Budapest, Hungary, 2015.

M.Döntgen, L.C.Kröger, K.Leonhard
Reaction model development -- A forward approach
3. Aachen Conference on Computational Engineering Science, Aachen, Germany, 2015.

M.Döntgen, W.A.Kopp, M.-D.Przybylski-Freund, L.C.Kröger, K.Leonhard
Vorhersage thermodynamischer Gleichgewichtskonstanten aus reaktiven Simulationen
(engl.: Prediction of thermodynamic equilibrium constants via reactive simulations)
Thermodynamik-Kolloquium, Bochum, Germany, 2015.

M.Döntgen, W.A.Kopp, K.Leonhard
An alternative fate of formyl: Formic acid as a combustion intermediate
The International Chemical Congress of Pacific Basin Societies, Honolulu, Hawaii, USA, 2015.

M.Döntgen, L.Cai, I.S.Roy, H.Pitsch, K.Leonhard
Detection of non-thermal intermediates using an approximate energy relaxation formulation
36th International Symposium on Combustion, Seoul, South Korea, 2016.