Person

Prof. Dr. rer. nat., apl. Professor

Kai Leonhard

Junior professor Model-Based Fuel Design

Leonhard, Kai
Chair of Technical Thermodynamics

Address

Building: 1300

Room: 215

Contact

workPhone
Phone: +49 241 80 98174
Fax: +49 241 80 92255
 

Publications

Source Author(s)
[Poster]
Modeling of Microgel Synthesis
Modelling Polymers – From Methods to Applications Leverkusen 2019-09-13 - 2019-09-13, 2019
Kröger, Leif Christian
Jung, Falco Constantin
Janssen, Franca Alisa Laura
Ksiazkiewicz, Agnieszka
Pich, Andrij
et al.
[Journal Article]
To Integrate or Not to Integrate - Techno-Economic and Life Cycle Assessment of CO2 Capture and Conversion to Methyl Formate Using Methanol
ACS sustainable chemistry & engineering, 7 (14), 12270-12280, 2019
[DOI: 10.1021/acssuschemeng.9b01603]
Jens, Christian M.
Müller, Leonard Jan
Leonhard, Kai Olaf
Bardow, André
[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.
[Conference Presentation]
Computer-aided design of solvents for minimum exergy demand in reaction-separation processes based on COSMO-RS
Foundations of Computer-Aided Process Design (FOCAPD) Conference Copper Mountain Resort 2019-07-14 - 2019-07-18, 2019
Fleitmann, Lorenz Heinrich Johannes
Gertig, Christoph
Leonhard, Kai Olaf
Bardow, André
[Conference Presentation]
Experimental and theoretical investigations on ethyl valerate - a bio-hybrid fuel
7th International Conference - Fuel Science: From Production to Propulsion Aachen 2019-05-13 - 2019-05-15, 2019
Morsch, Philipp
Kopp, Wassja Alexander
vom Lehn, Florian Alexander
Pitsch, Heinz Günter
Leonhard, Kai Olaf
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.
[Contribution to a book, Journal Article]
Congratulations to Ulrich Deiters
Zeitschrift für physikalische Chemie, 233 (4), 471-472, 2019
[DOI: 10.1515/zpch-2019-1065]
Leonhard, Kai Olaf
Kraska, Thomas
[Journal Article]
Monitoring an ionic liquid synthesis with in-situ IR-spectroscopy : The intricacy of solvent effects
The chemical engineering journal, 368, 649-658, 2019
[DOI: 10.1016/j.cej.2019.02.195]
Ohligschläger, Andreas
Gertig, Christoph
Coenen, Dario
Brosch, Sebastian
Firaha, Dzmitry
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.
[Contribution to a book, Journal Article]
Rh‐Catalyzed Hydrogenation of CO2 to Formic Acid in DMSO‐based Reaction Media: Solved and Unsolved Challenges for Process Development
Advanced synthesis & catalysis, 361 (2), 307-316, 2018
[DOI: 10.1002/adsc.201801098]
Jens, Christian
Scott, Martin
Liebergesell, Bastian
Westhues, Christian
Schäfer, Pascal M.
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]
Combining COSMO-RS with other models leading to improved property predictions for oral presentation
5th COSMO-RS-Symposium Köln 2018-03-06 - 2018-03-08, 2018
Kaminski, Sebastian
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.
[Conference Presentation]
Kinetic energy operators in internal coordinates using generalized Fourier functions
Franco-German Workshop on mathematical aspects in computational chemistry Aachen 2018-09-10 - 2018-09-12, 2018
Kopp, Wassja Alexander
Malsch, Laura
Leonhard, Kai Olaf
[Abstract, Contribution to a book, Contribution to a conference proceedings]
Accelerated reactive dynamics and automated reaction detection for ReaxFF
ACS national meeting. - 256, 230, 2018
Goumans, Fedor
Bal, Kristof
Döntgen, Malte
Neyts, Erik
Leonhard, Kai Olaf
et al.
[Contribution to a book, Contribution to a conference proceedings]
Integrated Design of Solvents in Hybrid Reaction-Separation Processes Using COSMO-RS
[Distillation & Absorption 2018, 2018-09-16 - 2018-09-19, Florence, Italy], 559-564, 2018
[DOI: 10.3303/CET1869094]
Fleitmann, Lorenz Heinrich Johannes
Scheffczyk, Jan David
Schäfer, Pascal
Jens, Christian Morten
Leonhard, Kai Olaf
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
[Conference Presentation]
Quantenmechanik-basierte Vorhersage von PC-SAFT-Parametern für assoziierende Moleküle
Thermodynamik-Kolloquium Kassel 2018-09-26 - 2018-09-28, 2018
Kaminski, Sebastian
Leonhard, Kai Olaf
[Conference Presentation]
Pressure-dependent rate constant predictions utilizing the inverse Laplace Transform
Twentieth Symposium on Thermophysical Properties Boulder 2018-06-24 - 2018-06-29, 2018
Firaha, Dzmitry
Döntgen, Malte
Berkels, Benjamin
Leonhard, Kai Olaf
[Contribution to a conference proceedings, Journal Article]
Experimental and theoretical investigations of methyl formate oxidation including hot β-scission
Proceedings of the Combustion Institute, 37 (1), 307-314, 2018
[DOI: 10.1016/j.proci.2018.06.111]
Minwegen, Heiko
Döntgen, Malte
Hemken, Christian
Büttgen, Rene Daniel
Leonhard, Kai Olaf
et al.
[Journal Article]
Pressure-Dependent Rate Constant Predictions Utilizing the Inverse Laplace Transform : A Victim of Deficient Input Data
ACS omega, 3 (7), 8212-8219, 2018
[DOI: 10.1021/acsomega.8b00311]
Firaha, Dzmitry
Döntgen, Malte
Berkels, Benjamin
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
[Abstract, Contribution to a conference proceedings, Journal Article]
Integrierte Abscheidung und Umwandlung von CO2 zu CO durch integriertes Design von Lösungsmittel und Prozess mit COSMO-RS
Chemie - Ingenieur - Technik : CIT, 90 (9), V1.46, 2018
[DOI: 10.1002/cite.201855056]
Fleitmann, Lorenz Heinrich Johannes
Scheffczyk, Jan David
Leonhard, Kai Olaf
Bardow, André
[Contribution to a book, Contribution to a conference proceedings]
A hierarchical approach for solvent selection based on successive model refinement
28th European Symposium on Computer Aided Process Engineering : Part A / edited by Anton Friedl, Jiří Klemeš, Stefan Radl, Petar S. Varbanov, Thomas Wallek, 325-330, 2018
[DOI: 10.1016/B978-0-444-64235-6.50060-7]
Kruber, Kai Fabian
Scheffczyk, Jan David
Leonhard, Kai Olaf
Bardow, André
Skiborowski, Mirko
[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
[Contribution to a book, Journal Article]
Carbon2Polymer - Conceptual Design of a CO2‐Based Process for the Production of Isocyanates
Chemie - Ingenieur - Technik, 90 (10), 1497-1503, 2018
[DOI: 10.1002/cite.201800029]
Kaiser, Teresa
Rathgeb, Andrea Melanie
Gertig, Christoph
Bardow, André
Leonhard, Kai Olaf
et al.
[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]
Sustainable Solvents from Computer-Aided Molecular and Process Design with Predictive Life Cycle Assessment
6th International Conference Tailor-Made Fuels - From Production to Propulsion Aachen 2018-06-19 - 2018-06-21, 2018
Fleitmann, Lorenz Heinrich Johannes
Kleinekorte, Johanna
Scheffczyk, Jan David
Leonhard, Kai Olaf
Bardow, André
[Poster]
COSMO-CAMPD: A Framework for Integrated Design of Solvents and Processes using COSMO-RS
5th COSMO-RS Symposium Köln 2018-03-06 - 2018-03-07, 2018
Fleitmann, Lorenz Heinrich Johannes
Scheffczyk, Jan David
Schäfer, Pascal
Thien, Julia Jutta
Leonhard, Kai Olaf
et al.
[Conference Presentation]
The Next Generation of Methods and Tools for Computer-Aided Molecular Design
Alexander von Humboldt Kolleg “New Vistas in Molecular Thermodynamics” Berkeley 2018-01-07 - 2018-01-10, 2018
Leonhard, Kai Olaf
Bardow, André
[Conference Presentation]
The Development of ChemTraYzer – Status and Future Directions
ADF Developer Meeting Amsterdam 2018-03-26 - 2018-03-29, 2018
Leonhard, Kai Olaf
[Conference Presentation]
Design of solvent molecules for Fuel and Chemical production
PIN-NL Spring Session Dordrecht 2018-04-17 - 2018-04-17, 2018
Leonhard, Kai Olaf
[Journal Article]
COSMO-CAMPD: A framework for integrated design of molecules and processes based on COSMO-RS
Molecular systems design & engineering, 3 (4), 645-657, 2018
[DOI: 10.1039/C7ME00125H]
Scheffczyk, Jan David
Schäfer, Pascal
Fleitmann, Lorenz Heinrich Johannes
Thien, Julia Jutta
Redepenning, Christian
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.
[Poster]
Combining COSMO-RS with other models leading to improved property predictions
5th COSMO-RS-Symposium Köln 2018-03-06 - 2018-03-08, 2018
Kaminski, Sebastian
Leonhard, Kai Olaf
[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.
[Contribution to a book, Contribution to a conference proceedings]
Integrated process and solvent design using COSMO-RS for the production of CO from CO2 and H-2
27th European Symposium on Computer Aided Process Engineering / edited by Antonio Espuna ; Moisès Graells ; Luis Puigjaner. - Part B, 1765-1770, 2017
Scheffczyk, Jan David
Schäfer, Pascal
Jens, Christian M.
Leonhard, Kai Olaf
Bardow, André
[Poster]
Die COSMO-CAMPD-Methodik zum integrierten Design von Prozess und Lösungsmittel mit COSMO-RS
Thermodynamik-Kolloquium Dresden 2017-09-27 - 2017-09-29, 2017
Scheffczyk, Jan David
Schäfer, Pascal
Fleitmann, Lorenz Heinrich Johannes
Thien, Julia Jutta
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.
[Poster]
Integrated process and solvent optimization for bio-based platform chemicals using COSMO-RS
Tailor-Made Fuels - From Production to Propulsion Aachen 2017-06-20 - 2017-06-22, 2017
Scheffczyk, Jan David
Redepenning, Christian
Leonhard, Kai Olaf
Marquardt, Wolfgang
Bardow, André
[Poster]
Integrated process and solvent design using COSMO-RS for the production of CO from CO2 and H2
27th European Symposium on Computer Aided Process Engineering - ESCAPE 27 Barcelona 2017-10-01 - 2017-10-05, 2017
Scheffczyk, Jan David
Schäfer, Pascal
Jens, Christian M.
Leonhard, Kai Olaf
Bardow, André
[Conference Presentation]
Finding Better Solvents - A Process-based Molecular Design Approach using COSMO-RS
Green Chemistry Horizon 2017-02-02 - 2017-02-03, 2017
Scheffczyk, Jan David
Schäfer, Pascal
Jens, Christian M.
Leonhard, Kai Olaf
Bardow, André
[Conference Presentation]
Investigation of phase equilibria and dynamics of NIPAM oligomers in water by atomistic simulations, coarse graining and lattice Boltzmann simulations
Jahrestreffen der ProcessNet-Fachgruppe Molekulare Modellierung Frankfurt 2017-03-08 - 2017-03-10, 2017
Botan, Vitalie
Ustach, Vitalie
Faller, Reiner
Leonhard, Kai Olaf
[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]
Reconstruction of the microcanonical rate constant from experimental thermal data
ICCE, 2017
Firaha, Dzmitry
Döntgen, Malte
Leonhard, Kai Olaf
[Conference Presentation]
Using quantum-mechanically obtained electron density to predict PCP-SAFT parameters
SAFT 2017 Conference Heidelberg 2017-05-11 - 2017-05-13, 2017
Kaminski, Sebastian
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.
[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]
Development and Application of a Coarse-Grained Model for PNIPAM by Iterative Boltzmann Inversion and Its Combination with Lattice Boltzmann Hydrodynamics
The journal of physical chemistry / B, 121 (45), 10394-10406, 2017
[DOI: 10.1021/acs.jpcb.7b07818]
Botan, Vitalie
Ustach, Vincent D.
Leonhard, Kai Olaf
Faller, Roland
[Contribution to a book, Contribution to a conference proceedings]
Integrated process and solvent design using COSMO-RS for the production of CO from CO2 and H2
Proceedings of the 27th European Symposium on Computer Aided Process Engineering / Antonio Espuña, 1765-1770, 2017
Scheffczyk, Jan David
Schäfer, Pascal
Jens, Christian M.
Leonhard, Kai Olaf
Bardow, André
[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]
A new QSPR-based prediction model for biofuel lubricity
Tribology international, 115, 274-284, 2017
[DOI: 10.1016/j.triboint.2017.05.005]
Weinebeck, Alexander
Kaminski, Sebastian
Murrenhoff, Hubertus
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]
Discussion of the Separation of Chemical and Relaxational Kinetics of Chemically Activated Intermediates in Master Equation Simulations
The journal of physical chemistry / A, 121 (8), 1563-1570, 2017
[DOI: 10.1021/acs.jpca.6b12927]
Döntgen, Malte
Leonhard, Kai Olaf
[Journal Article]
Improved Property Predictions by Combination of Predictive Models
Industrial & engineering chemistry, 56 (11), 3098-3106, 2017
[DOI: 10.1021/acs.iecr.6b03125]
Kaminski, Sebastian
Kirgios, Evagelos
Bardow, André
Leonhard, Kai Olaf
[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
[Contribution to a book, Journal Article]
COSMO-CAMD: A Framework for Optimization-Based Computer-Aided Molecular Design using COSMO-RS
Chemical engineering science, 159, 84-92, 2016
[DOI: 10.1016/j.ces.2016.05.038]
Scheffczyk, Jan
Fleitmann, Lorenz
Schwarz, Annett
Lampe, Matthias
Bardow, André
et al.
[Conference Presentation]
The Symbiosis of Measuring and Predicting Property Data
2016 AIChE Annual Meeting San Francisco 2016-11-13 - 2016-11-18, 2016
Kaminski, Sebastian
Bardow, André
Leonhard, Kai Olaf
[Conference Presentation]
Nutzung der Elektronendichte zur quantenmechanischen Vorhersage von PCP-SAFT-Parametern
Thermodynamik-Kolloquium 2016 2018-10-05 - 2018-10-07, 2016
Kaminski, Sebastian
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.
[Conference Presentation]
A Kinetic Modeling Study of High Temperature Gamma-Valerolactone (GVL) Combustion Including Multiple Well-skipping Hot Beta-Scission
4th International Conference on Tailor-Made Fuels : From Production to Propulsion Aachen 2016-06-21 - 2016-06-23, 2016
Döntgen, Malte
Tripathi, Rupali
Minwegen, Heiko
Kopp, Wassja Alexander
Sudholt, Alena
et al.
[Journal Article]
General formulation of rovibrational kinetic energy operators and matrix elements in internal bond-angle coordinates using factorized Jacobians
The journal of chemical physics, 145 (23), 234102, 2016
[DOI: 10.1063/1.4972224]
Kopp, Wassja Alexander
Leonhard, Kai Olaf
[Contribution to a conference proceedings, Journal Article]
Massive, Automated Solvent Screening for Minimum Energy Demand in Hybrid Extraction-Distillation using COSMO-RS
Chemical engineering research and design : CERD, 115 (B, SI), 433-442, 2016
[DOI: 10.1016/j.cherd.2016.09.029]
Scheffczyk, Jan David
Redepenning, Christian
Jens, Christian M.
Winter, Benedikt
Leonhard, Kai Olaf
et al.
[Journal Article]
The trade-off between experimental effort and accuracy for determination of PCP-SAFT parameters
Fluid phase equilibria, 428, 182-189, 2016
[DOI: 10.1016/j.fluid.2016.06.004]
Kaminski, Sebastian
Bardow, André
Leonhard, Kai Olaf
[Conference Presentation]
Tailoring Solvents for Energy-Efficient Production of Bio-Based Platform Chemicals
4. Internationale TMFB (Tailor-Made Fuels from Biomass) Conference Aachen 2016-06-21 - 2016-06-23, 2016
Scheffczyk, Jan David
Redepenning, Christian
Leonhard, Kai Olaf
Marquardt, Wolfgang
Bardow, André
[Journal Article]
CO from CO2 and fluctuating renewable energy via formic-acid derivatives
Green chemistry : GC, 18, 5621-5629, 2016
[DOI: 10.1039/C6GC01202G]
Jens, Christian
Nowakowski, Kristina
Scheffczyk, Jan
Leonhard, Kai Olaf
Bardow, André
[Conference Presentation]
Computational study of cononsolvency of N-substituted polyacrylamides
28th European Symposium on Applied Thermodynamics Athens 2015-06-11 - 2015-06-14, 2016
Schwarz, Annett
Keidel, Rico
Bardow, André
Leonhard, Kai Olaf
[Poster]
CO2/2-MTHF/H2O as tunable reaction medium for biomass-based processes
4th TMFB International Conference Aachen 2016-06-21 - 2016-06-23, 2016
Aigner, Maximilian
Echtermeyer, Alexander
Kaminski, Sebastian
Viell, Jörn
Mitsos, Alexander
et al.
[Poster]
Combining predictive models: predictive PCP-SAFT & COSMO-RS
The 14th International Conference on Properties & Phase Equilibria for Product and Process Design Porto 2016-05-22 - 2016-05-26, 2016
Kaminski, Sebastian
Bardow, André
Leonhard, Kai
[Journal Article]
Predicting Octanol/Water Partition Coefficients of Alcohol Ethoxylate Surfactants Using a Combination of Molecular Dynamics and the Conductor-like Screening Model for Realistic Solvents
Industrial & Engineering Chemistry Research, 55 (16), 4782-4789, 2016
[DOI: 10.1021/acs.iecr.5b04955]
Yamin, Peyman
Isele-Holder, Rolf E.
Leonhard, Kai
[Conference Presentation]
Computer-Aided Molecular Design using process shortcut models and COSMO-RS
CAPE Forum Valais-Wallis, Sion 2016-03-30 - 2016-04-01, 2016
Scheffczyk, Jan
Redepenning, Christian
Leonhard, Kai
Bardow, André
[Journal Article]
Direct Phase Equilibrium Simulations of NIPAM Oligomers in Water
The journal of physical chemistry / B, 120 (13), 3434-3440, 2016
[DOI: 10.1021/acs.jpcb.6b00228]
Botan, Vitalie
Ustach, Vincent
Faller, Roland
Leonhard, Kai
[Journal Article]
A comprehensive experimental and kinetic modeling study of butanone
Combustion and flame, 168, 296-309, 2016
[DOI: 10.1016/j.combustflame.2016.03.001]
Burke, Ultan
Beeckmann, Joachim Lutz
Kopp, Wassja A.
Uygun, Yasar
Olivier, Herbert
et al.
[Journal Article]
Reactions of Chemically Activated Formic Acid Formed via HĊO + ȮH
The journal of physical chemistry / A, 120 (11), 1819–1824, 2016
[DOI: 10.1021/acs.jpca.6b00887]
Döntgen, Malte
Leonhard, Kai
[Journal Article]
Systematic Identification of Solvents Optimal for the Extraction of 5-Hydroxymethylfurfural from Aqueous Reactive Solutions
ACS sustainable chemistry & engineering, 4 (1), 228-235, 2015
[DOI: 10.1021/acssuschemeng.5b01036]
Blumenthal, Lena C.
Jens, Christian
Ulbrich, Jörn
Schwering, Frank
Langrehr, Vanessa
et al.
[Conference Presentation]
A comprehensive experimental and modelling study of 2-butanone
3rd International TMFB conference Aachen 2015-06-23 - 2015-06-25, 2015
Burke, Ultan
Heufer, Karl Alexander
Uygun, Yasar
Olivier, Herbert
Kopp, Wassja Alexander
et al.
[Poster]
Theoretical study on the beta-scission kinetics of 2-butanone (WIPP)
3. International TMFB conference = 3. Internationale Konferenz TMFB Aachen 2015-06-23 - 2015-06-25, 2015
Minwegen, Heiko
Kopp, Wassja Alexander
Döntgen, Malte
Burke, Ultan
Leonhard, Kai Olaf
et al.
[Poster]
Volume phase transition of microgels induced by cononsolvency: a combined experimental and theoretical study
JARA-SOFT Gründungskolloquium Jülich 2015-05-13 - 2015-05-13, 2015
Schwarz, Annett
Keidel, Rico Horst
Leonhard, Kai Olaf
Bardow, André
Wortmann, H.
et al.
[Poster]
Modeling the cononsolvency effect of thermoresponsive polymers in mixtures of water and organic solvents with COSMO-RS
114th General Assembly of the German Bunsen Society for Physical Chemistry Bochum 2015-05-14 - 2015-05-16, 2015
Schwarz, Annett
Keidel, Rico Horst
Bardow, André
Leonhard, Kai Olaf
[Poster]
Volume phase transition of microgels induced by cononsolvency: a combined experimental and theoretical study
Joint Summer School of SFB 985 and Georgia Tech Aachen 2015-06-01 - 2015-06-03, 2015
Schwarz, Annett
Keidel, Rico Horst
Leonhard, Kai Olaf
Bardow, André
Wortmann, A.
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]
Hierarchical Model-based Entrainer Identification for the Separation of Two and Three-Component Mixtures Using COSMO-RS
10th European Congress of Chemical Engineering Nice 2015-09-27 - 2015-10-01, 2015
Klein, A.
Leonhard, Kai Olaf
Täschler, C.
Bardow, André
Jens, C.
et al.
[Conference Presentation]
Kombination von reaktiver Molekulardynamik mit ab-initio Verfahren zur effizienten Bestimmung von Reaktionsraten
Thermodynamik-Kolloquium 2015 Bochum 2015-10-05 - 2015-10-07, 2015
Kopp, Wassja Alexander
Döntgen, Malte
Przybylski-Freund, Marie-Dominique
Leonhard, Kai Olaf
[Conference Presentation]
Hierarchical model-based entrainer identification for the seperation of two or three component mixtures using COSMO-RS
10th European Congress on Chemical Engineering Nice 2015-09-27 - 2015-10-01, 2015
Klein, Andreas
Leonhard, Kai Olaf
Täschler, Christoph
Bardow, André
Jens, Christian
et al.
[Conference Presentation]
Integrated process concept for methyl formate production using methanol as both CO2 capture medium and reactant
13th International Conference on Carbon Dioxide Utilization Singapore 2015-09-05 - 2015-09-09, 2015
Jens, Christian
Wiebe, Johannes
Bardow, André
Leonhard, Kai Olaf
[Conference Presentation]
COSMO-RS as basis for systematic selection of reaction route, solvents and processes: Application to formic acid based reduction of CO2 to CO
4th COSMO-RS symposium Bonn 2015-03-16 - 2015-03-17, 2015
Jens, Christian
Bardow, André
Leonhard, Kai Olaf
[Contribution to a book, Contribution to a conference proceedings]
Update of key reactions in the low-temperature oxidation chemistry of dimethyl ether and analytic ignition delay times
Proceedings book - ECM 2015 : Budapest, Hungary, March 30 - April 2, 2015, 6 Seiten, 2015
Döntgen, Malte
Beeckmann, Joachim Lutz
Leonhard, Kai Olaf
Pitsch, Heinz Günter
Klippenstein, S. J.
[Conference Presentation]
Volume phase transition of microgels induced by cononsolvency: a combined experimental and theoretical study
Gründungskolloquium anlässlich der Gründung der Sektion JARA-SOFT (Soft Matter Science) Jülich 2015-05-13 - 2015-05-13, 2015
Schwarz, Annett
Keidel, Rico
Leonhard, Kai Olaf
Bardow, André
Wortmann, Hannah
et al.
[Conference Presentation]
Modeling of the cononsolvency effect of thermoresponsive polymers in mixtures of water and organic solvents with COSMO-RS
Bunsentagung Bochum 2015-05-14 - 2015-05-16, 2015
Schwarz, Annett
Keidel, Rico
Bardow, André
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]
Der Spagat zwischen Genauigkeit und Aufwand bei der Bestimmung von PC-SAFT-Parametern
Thermodynamik-Kolloquium Bochum 2015-10-05 - 2015-10-07, 2015
Kaminski, Sebastian
Bardow, André
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]
COSMO-RS-based solvent selection for a reaction to 5-hydroxymethylfurfural
7th Green Solvents Conference Dresden 2015-10-19 - 2015-10-22, 2015
Jens, Christian
Blumenthal, Lena
Palkovits, Regina
Leonhard, Kai Olaf
[Conference Presentation]
Modeling and design of microgels switchable by cononsolvency
Soft Smart Particles: Preparation and Applications Frankfurt am Main 2014-11-19 - 2014-11-19, 2015
Keidel, Rico
Schwarz, Annett
Leonhard, Kai Olaf
Bardow, André
Wortmann, Hannah
et al.
[Conference Presentation]
An alternative fate of formyl: Formic acid as a combustion intermediate
International Chemical Congress of Pacific Basin Societies 2015 Honolulu 2015-12-15 - 2015-12-20, 2015
Döntgen, Malte
Kopp, Wassja A.
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.
[Conference Presentation]
COSMO-RS as basis for systematic selection of reaction route, solvens and processes: Application to fromic acid based reduction of CO2 to CO
4th COSMO-RS Symposium Bonn 2015-03-16 - 2015-03-17, 2015
Jens, Christian
Bardow, André
Leonhard, Kai Olaf
[Conference Presentation]
Multi-scale structural modelling
Joint Summer School of SFB 985 Aachen 2015-06-02 - 2015-06-03, 2015
Leonhard, Kai Olaf
[Conference Presentation]
Integrated process concept for methylformate/dimethylcarbonate production using methanol as both CO2 capture medium and reactant
13th International Conference on Carbon Dioxide Utilization Singapore 2015-07-05 - 2015-07-09, 2015
Jens, Christian
Wiebe, Jens
Bardow, André
Leonhard, Kai Olaf
[Conference Presentation]
Integrated Screening of Extraction Processes and Solvents using a Robust and Accurate Shortcut Method
10th European Congress of Chemical Engineering Nice 2015-09-27 - 2015-10-01, 2015
Redepenning, Christian
Jens, Christian
Scheffczyk, Jan
Leonhard, Kai Olaf
Bardow, André
et al.
[Journal Article]
Efficient yet accurate approximations for ab initio calculations of alcohol cluster thermochemistry
The journal of chemical physics, 143 (21), 214306, 2015
[DOI: 10.1063/1.4936406]
Umer, Muhammad
Kopp, Wassja A.
Leonhard, Kai
[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.
[Poster]
Update of key reactions in the low-temperature oxidation chemistry of dimethyl ether andanalytic ignition delay times
7th European Combustion Meeting Budapest 2015-03-30 - 2015-04-02, 2015
Döntgen, Malte
Beeckmann, Joachim Lutz
Leonhard, Kai
Pitsch, Heinz Günter
Klippenstein, Stephen J.
[Journal Article]
High-pressure vapor–liquid equilibria of the second generation biofuel blends (2-methylfuran+iso-octane) and (2-methyltetrahydrofuran+di-n-butyl ether) : Experiments and PCP-SAFT modeling
Fluid phase equilibria, 400, 95-102, 2015
[DOI: 10.1016/j.fluid.2015.05.002]
Liebergesell, B.
Kaminski, S.
Pauls, C.
de Loos, Th. W.
Vlugt, T. J. H.
et al.
[Journal Article]
COSMO-3D : Incorporating Three-Dimensional Contact Information into the COSMO-SAC Model
Industrial & engineering chemistry research, 54 (7), 2214-2226, 2015
[DOI: 10.1021/ie504285x]
Gutiérrez-Sevillano, J. J.
Leonhard, K.
van der Eerden, J. P. J. M.
Vlugt, T. J. H.
Krooshof, Gerard J. P.
[Journal Article]
Cononsolvency of mono- and di-alkyl N-substituted poly(acrylamide)s and poly(vinyl caprolactam)
Polymer, 62 (7), 50-59, 2015
[DOI: 10.1016/j.polymer.2015.02.007]
Scherzinger, C.
Balaceanu, A.
Hofmann, C. H.
Schwarz, A.
Leonhard, K.
et al.
[Poster]
SAFT Modeling of high pressure vapor-liquid equilibria with a semi-predictive perturbed chain polar statistical associating fluid theory
SAFT 2014 Tróia 2014-04-22 - 2014-04-24, 2014
Kaminski, Sebastian
Liebergesell, Bastian
Pauls, C.
de Loos, Theo W.
Vlugt, Thijs J. H.
et al.
[Poster]
Modellierung der Co-Nichtlöslichkeit thermoresponsiver Oligomere in Mischungen aus Wasser und organischen Lösungsmitteln mit COSMO-RS
Thermodynamik-Kolloquium 2014 Stuttgart 2014-09-22 - 2014-09-24, 2014
Leonhard, Kai Olaf
Schwarz, Annett
[Journal Article, Poster]
Systematic selection of storage molecule, solvents and process for the formic acid-based reduction of CO2 to CO
Chemie Ingenieur Technik : CIT, 86 (9), P6.1, 2014
[DOI: 10.1002/cite.201450602]
Jens, Christian M.
Leonhard, Kai Olaf
Bardow, André
[Poster]
COSMO-RS-based solvent selection for a reaction to 5- hydroxymethylfurfural utilizing an integrated extraction
7th Green Solvents Conference Dresden 2014-10-19 - 2014-10-22, 2014
Jens, C.
Blumenthal, L.
Palkovits, Regina
Leonhard, Kai Olaf
[Conference Presentation]
Theoretical methods for modeling and screening additives in separation processes
60. DECHEMA-Kolloquium Magdeburg 2014-02-27 - 2014-02-27, 2014
Leonhard, Kai Olaf
[Conference Presentation]
Minimizing experimental effort for estimating PCP-SAFT parameters using quantum mechanically based predictions
SAFT 2014 Tróia 2014-04-22 - 2014-04-24, 2014
Kaminski, Sebastian
Bardow, André
Leonhard, Kai Olaf
[Conference Presentation]
Experimental and kinetic investigation of n-octanol
2. International Conference of the Cluster of Excellence “Tailor-Made Fuels from Bio-mass” Aachen 2014-06-16 - 2014-06-18, 2014
Cai, L.
Kopp, Wassja Alexander
Leonhard, Kai Olaf
Sarathy, M.
[Conference Presentation]
Second Generation Biofuels and Water : A Disregarded Problem?
27th European Symposium on Applied Thermodynamics Eindhoven 2014-09-06 - 2014-09-09, 2014
Dechambre, Dominique
Greiner, L.
Leonhard, Kai Olaf
Bardow, André
[Conference Presentation]
Reducing experimental effort for high-pressure VLE using predictive PCP-SAFT
27th European Symposium on Applied Thermodynamics Eindhoven 2014-07-06 - 2014-07-09, 2014
Liebergesell, Bastian
Kaminski, Sebastian
Pauls, C.
de Loos, Theo W.
Vlugt, Thijs J. H.
et al.
[Conference Presentation]
Reduktion des experimentellen Aufwandes zur Beschreibung von Hochdruck-VLE mittels semi-prädiktiver PCP-SAFT
Thermodynamik-Kolloquium 2014 Stuttgart 2014-09-22 - 2014-09-24, 2014
Liebergesell, Bastian
Kaminski, Sebastian
Pauls, C.
de Loos, Theo W.
Vlugt, Thijs J. H.
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
[Conference Presentation]
COSMO-RS-based solvent selection for a reaction to 5-hydroxymethylfurfural utilizing and integrated extraction
7th Green solvents conference Dresden 2014-10-19 - 2014-10-22, P53, 2014
Jens, Christian
Blumenthal, Lena
Palkovits, Regina
Leonhard, Kai Olaf
[Conference Presentation]
Automatisierte und Modellgestütze Charakterisierung von Flüssig-flüssig-Gleichgewichten
Jahrestreffen der Fachgruppen Extraktion und Fluidverfahrenstechnik Fulda 2014-03-27 - 2014-03-28, 2014
Dechambre, Dominique
Wolff, Ludger
Pauls, Christoph
Greiner, Lasse
Leonhard, Kai Olaf
et al.
[Poster]
Reduktion des experimentellen Aufwandes zur Beschreibung von Hochdruck-VLE mittels semi-prädikativer PCP-SAFT
Thermodynamik-Kolloquium 2014 Stuttgart 2014-09-22 - 2014-09-24, 2014
Liebergesell, Bastian
Kaminski, Sebastian
Pauls, Christoph
Leonhard, Kai Olaf
de Loos, Theo W.
et al.
[Conference Presentation]
Systematic Selection of Storage Molecule, Solvents, and Process for the Formic Acid-Based Reduction of CO2 to CO
ProcessNet-Jahrestagung Aachen 2014-09-30 - 2014-10-02, 2014
Jens, Christian
Leonhard, Kai Olaf
Bardow, André
[Poster]
CIF-3 : Model-Based Fuel Design
TMFB 2nd International Conference Aachen 2014-06-16 - 2014-06-18, 2014
Kaminski, Benjamin Lucien
Bluhm, Kerstin
Dahmen, Manuel
Dechambre, Dominique
Hechinger, Manuel
et al.
[Contribution to a conference proceedings]
MD and COSMO-RS contact statistics for poly(N-isopropylacrylamide) in solvents
The Physics of Soft and Biological Matter : Cambridge, UK, 14. -16. April, P.28, 2014
Botan, Vitalie
Schwarz, Annett
Leonhard, Kai
[Contribution to a conference proceedings, Journal Article, Poster]
Biokraftstoffe der zweiten Generation und Wasser
Chemie - Ingenieur - Technik, 86 (9), P1.10, 1361-1362, 2014
[DOI: 10.1002/cite.201450442]
Dechambre, Dominique
Pauls, Christoph
Greiner, Lasse
Leonhard, Kai
Bardow, André
[Journal Article]
Cellulose and hemicellulose valorisation : an integrated challenge of catalysis and reaction engineering
Energy & environmental science, 7 (9), 2803-2830, 2014
[DOI: 10.1039/c4ee01067a]
Delidovich, Irina
Leonhard, Kai
Palkovits, Regina
[Journal Article]
The effect of O-methylated flayonoids and other co-metabolites on the crystallization and purification of artemisinin
Journal of biotechnology, 171, 25-33, 2014
[DOI: 10.1016/j.jbiotec.2013.11.024]
Sebru, John O.
Yamin, Peyman
Leonhard, Kai
Song, Lijiang
Chemat, Smain
et al.
[Contribution to a conference proceedings, Journal Article]
Towards Automated Characterisation of Liquid-Liquid Equilibria
Fluid phase equilibria, 362, 328-334, 2014
[DOI: 10.1016/j.fluid.2013.10.048]
Dechambre, Dominique
Pauls, Christoph
Greiner, Lasse
Leonhard, Kai
Bardow, André
[Contribution to a book, Journal Article]
PC-SAFT Parameters from Ab-initio Calculations
Fluid phase equilibria, 362 (Special issue), 41-50, 2013
[DOI: 10.1016/j.fluid.2013.08.037]
Umer, Muhammad
Albers, Katja
Sadowski, Gabriele
Leonhard, Kai Olaf
[Poster]
CIF-3: Model-Based Fuel Design
1. International Conference of the Cluster of Excellence "Tailor-made Fuels from Biomass" Aachen 2013-06-18 - 2013-06-20, 2013
Yamin, P.
Dechambre, D.
Dahmen, M.
Hechinger, M.
Heger, S.
et al.
[Conference Presentation]
Combustion Kinetics of Di-n-butylether and 2-Methyltetrahydrofuran as Examples
1st TMFB International Conference Aachen 2013-06-18 - 2013-06-20, 2013
Sudholt, A.
Lee, C.
Kopp, Wassja Alexander
Cai, L.
Heufer, A.
et al.
[Conference Presentation]
Biokraftstoffe der 2. Generation und Wasser : Automatisierte Untersuchung der Löslichkeiten
Thermodynamik-Kolloquium 2013 Hamburg-Harburg 2013-10-07 - 2013-10-09, 2013
Dechambre, Dominique
Pirard, S.
Pauls, C.
Greiner, L.
Leonhard, Kai Olaf
et al.
[Contribution to a conference proceedings, Poster]
Systematische Auswahl von Produkten und Lösungsmitteln für Ameisensäure-basierte Speicher für CO und H2
Thermodynamik-Kolloquium 2013 : VDI-Expertenforum ; book of abstracts and posters ; 7. - 9. Oktober 2013, Ort: Technische Universität Hamburg-Harburg / organisiert durch die VDI-Gesellschaft Energie und Umwelt in Zsarbeit mit ProcessNet, 2013
Jens, Christian
Nowakowski, Kristina
Behr, Arno
Leonhard, Kai
Bardow, André
[Abstract, Contribution to a conference proceedings]
MD- und COSMO-RS-Kontaktstatistik für Poly(N-isopropylacrylamid) in verschiedenen Lösungsmitteln
Thermodynamik-Kolloquium 2013 : VDI-Expertenforum ; book of abstracts and posters ; 7. - 9. Oktober 2013, Ort: Technische Universität Hamburg-Harburg / organisiert durch die VDI-Gesellschaft Energie und Umwelt in Zsarbeit mit ProcessNet, 2013
Schwarz, Annett
Botan, Vitalie
Leonhard, Kai
[Journal Article]
An experimental and kinetic modelling study of n-butyl formate combustion
Combustion and flame, 160 (12), 2680-2692, 2013
[DOI: 10.1016/j.combustflame.2013.06.012]
Vranckx, Stijn
Beeckmann, Joachim Lutz
Kopp, Wassja A.
Lee, Changyoul
Cai, Liming
et al.
[Journal Article]
Surface Tension Calculations by Means of a PCP-SAFT-DFT Formalism Using Equation of State Parameters from Quantum Mechanics
Fluid phase equilibria, 356, 96-101, 2013
[DOI: 10.1016/j.fluid.2013.07.005]
von Müller, Alexander
Leonhard, Kai
[Journal Article]
Hydrogen Abstraction from n-Butyl Formate by H. and HO.2
The journal of physical chemistry / A, Molecules, spectroscopy, kinetics, environment & general theory, 117 (31), 6757-6770, 2013
[DOI: 10.1021/jp4063675]
Kopp, Wassja A.
Langer, Raymond Tim
Döntgen, Malte
Leonhard, Kai
[Journal Article]
Ab Initio Calculations of Thermochemical Properties of Methanol Clusters
The journal of physical chemistry / A, Molecules, spectroscopy, kinetics, environment & general theory, 117 (7), 1569-1582, 2013
[DOI: 10.1021/jp308908j]
Umer, Muhammad
Leonhard, Kai
[Contribution to a book, Journal Article]
Chiral separation by combining pertraction and preferential crystallization
Chemical engineering and processing, 67 (SI), 80-88, 2012
[DOI: 10.1016/j.cep.2012.09.002]
Robl, Simone
Gou, Linzhu
Gere, Annamaria
Sordo, Magdalena
Lorenz, Heike
et al.
[Poster]
Ab-initio Calculations : a Source of PC-SAFT Parameters
Industrial Use of Molecular Thermodynamics 2012 Lyon 2012-03-19 - 2012-03-20, 2012
Leonhard, Kai Olaf
Umer, M.
Albers, K.
Sadowski, G.
[Poster]
First steps towards a quantitative modeling of the solvent influence on lignin fractionation
Green Solvents for Synthesis Boppard 2012-10-08 - 2012-10-10, 2012
Yamin, Peyman
Leonhard, Kai Olaf
[Conference Presentation]
An Experimental and Kinetic Modelling Study of Butyl Formate Combustion
5th TMFB International Workshop Aachen 2012-06-06 - 2012-06-14, 2012
Vranckx, S.
Lee, C.
Fernandes, R.
Uygun, Y.
Olivier, H.
et al.
[Conference Presentation]
Ab-initio Rechnungen : eine Quelle für PC-SAFT Parameter
Thermodynamik-Kolloquium 2012 Potsdam 2012-10-08 - 2012-10-10, 2012
Leonhard, Kai Olaf
Umer, M.
Albers, K.
Sadowski, G.
[Contribution to a conference proceedings, Poster]
Systematic Model-Based Design of Experiments for the Data-Reduction of Liquid-Liquid Equilibria
Thermodynamik-Kolloquium, Potsdam : Oct 8-10, 2012 - together with ESAT, 2012
Dechambre, Dominique
Pauls, Christoph
Leonhard, Kai Olaf
Greiner, Lasse
Bardow, André
[Poster]
Hydrogen Abstraction by HO2 Radicals from Tetrahydrofuran
34th International Symposium on Combustion Warsaw 2012-07-29 - 2012-08-03, 2012
Kopp, Wassja Alexander
Leonhard, Kai Olaf
[Poster]
Erste Schritte zur quantitativen Modellierung des Lösungsmitteleinflusses auf die Lignin-Spaltung
ProcessNet-Jahrestagung und 30. DECHEMA-Jahrestagung der Biotechnologen 2012 : 10. - 13. September 2012, Kongresszentrum Karlsruhe, 2012
Yamin, Peyman
Leonhard, Kai
[Poster]
Molecular Modeling for Fuel Design
5th TMFB International Workshop, Cluster of Excellence Tailor-Made Fuels from Biomass Aachen 2012-06-13 - 2012-06-14, 2012
Yamin, Peyman
Kopp, Wassja A.
Schwarz, Annett
Umer, Muhammad
Leonhard, Kai
[Contribution to a conference proceedings, Journal Article, Poster]
Molekulare Optimierung von Lösungsmitteln für die Ameisensäure-Synthese zur Speicherung von CO2 und H2
Chemie - Ingenieur - Technik : CIT, 84 (8), 1280-1281, 2012
[DOI: 10.1002/cite.201250176]
Bardow, André
Jens, Christian
Nowakowski, Kristina
Gertig, Christoph
Leonhard, Kai Olaf
et al.
[Conference Presentation]
Application and Development of the COSMO-RS Model in the TMFB Cluster
5th TMFB International Workshop Aachen 2012-06-13 - 2012-06-14, 2012
Isele-Holder, Rolf E.
Yamin, Peyman
Schwarz, Annett
Ismail, Ahmed E.
Leonhard, Kai Olaf
[Contribution to a conference proceedings]
Ab-initio Rechnungen : eine Quelle für PC-SAFT Parameter
VDI-Thermodynamik-Kolloquium 4.10.–6.10. (2011), Frankfurt, 2012
Leonhard, Kai
Umer, Muhammad
Albers, Katja
Sadowski, Gabriele
[Journal Article]
What is Wrong with Quantitative Structure–Property Relations Models Based on Three-Dimensional Descriptors?
Journal of chemical information and modeling, 52 (8), 1984-1993, 2012
[DOI: 10.1021/ci300246m]
Hechinger, Manuel
Leonhard, Kai
Marquardt, Wolfgang
[Journal Article]
On The Treatment Of Electrostatic Interactions Of Non-spherical Molecules In Equation Of State Models
Soft materials, 10 (1-3, Special Issue), 80-104, 2012
[DOI: 10.1080/1539445X.2011.599701]
Korden, Stephan
van Nhu, Nguyen
Vrabec, Jadran
Groß, Joachim
Leonhard, Kai
[Conference Presentation]
Ab-initio Rechnungen : eine Quelle für PC-SAFT Parameter?
Thermodynamik-Kolloquium 2011 Frankfurt am Main 2011-10-04 - 2011-10-06, 2011
Leonhard, Kai Olaf
Umer, M.
Albers, K.
Sadowski, G.
[Conference Presentation]
Modeling of Thermodynamic and Kinetic Fuel Properties
4th TMFB International Workshop Aachen 2011-05-24 - 2011-05-26, 2011
Kopp, Wassja Alexander
Leonhard, Kai Olaf
[Contribution to a book, Contribution to a conference proceedings]
Hydrogen Abstraction From N-Butyl Formate by H-Radicals
[7th Mediterranean Combustion Symposium, MCS 7, 2011-09-11 - 2011-09-15, Chia Laguna, Italy], 11 Seiten, 2011
Kopp, Wassja Alexander
Leonhard, Kai Olaf
[Conference Presentation]
Combining pertraction through supported liquid membranes and crystallization to perform chiral separations
10th International Conference on Catalysis in Membrane Reactors Saint-Petersburg 2011-06-20 - 2011-06-24, 2011
Robl, Simone
Butka, Annamaria
Pauls, Christoph
Leonhard, Kai Olaf
Bardow, André
et al.
[Contribution to a conference proceedings]
Chiral separation by combination of liquid membranes and crystallisation
8th European Congress of Chemical Engeneering, September 26-29, 2011 Berlin, Germany, 2011
Robl, Simone
Butka, Annamaria
Pauls, Christoph
Gou, Linzhu
Sordo, Magdalena
et al.
[Poster]
A novel concept for phase equilibria measurements of chiral systems using polarimetry and Raman spectroscopy
19th European Conference on Thermophysical Properties Thessaloniki 2011-08-28 - 2011-09-09, 2011
Butka, Annamaria
Pauls, Christoph
Leonhard, Kai
Bardow, André
[Conference Presentation, Poster]
Enantioselective Separation by Liquid Membranes
International Congress on Membranes and Membrane Processes, July 23-29, 2011, Amsterdam, 2011
Robl, Simone
Sordo, Magdalena
Butka, Annamaria
Pauls, Christoph
Leonhard, Kai
et al.
[Poster]
Ein neues Messkonzept zur Bestimmung von Phasengleichgewichten chiraler Gemische auf Basis von Polarimetrie und Raman-Spektroskopie
Thermodynamik-Kolloquium 2011 Frankfurt am Main 2011-10-04 - 2011-10-06, 2011
Butka, Annamaria
Pauls, Christoph
Leonhard, Kai
Bardow, André
[Poster]
Principal component analysis of dihedral angles as a criterion for the choice of conformations of flexible molecules
Molecular Modeling of Thermophysical Properties - Science meets Engineering Dortmund 2011-09-15 - 2011-09-16, 2011
Yamin, Peyman
Leonhard, Kai
Mokrushina, Arlt W.
[Contribution to a conference proceedings]
The relationship between molecular structures and tribological properties of pure compounds for the design of synthetic fuels
Society of Tribologists and Lubrication Engineers annual meeting & exhibition 2011 : Atlanta, Georgia, USA, 15 - 19 May 2011, 86-88, 2011
Fatemi, Arshia
Masuch, Kai
Yamin, Peyman
Leonhard, Kai
Murrenhoff, Hubertus
[Journal Article]
A COSMO-RS based QSPR model for the lubricity of biodiesel and petrodiesel components
Lubrication science, 23 (6), 249-262, 2011
[DOI: 10.1002/ls.153]
Masuch, Kai
Fatemi, Arshia
Murrenhoff, Hubertus
Leonhard, Kai
[Journal Article]
Role of peroxy chemistry in the high-pressure ignition of n-butanol – Experiments and detailed kinetic modelling
Combustion and flame, 158 (8), 1444-1455, 2011
[DOI: 10.1016/j.combustflame.2010.12.028]
Vranckx, Stijn
Heufer, K. Alexander
Lee, C.
Olivier, Herbert
Schill, Leonhard
et al.
[Journal Article]
A hybrid process for chiral separation of compound-forming systems
Chirality, 23 (2), 118-127, 2011
[DOI: 10.1002/chir.20886]
Gou, Linzhu
Robl, Simone
Leonhard, Kai
Lorenz, Heike
Sordo, Magdalena
et al.
[Poster]
SAFT Parameters from Quantum Chemical Calculations
20 Years of the SAFT Equation Barcelona 2010-09-19 - 2010-09-21, 2010
Leonhard, Kai Olaf
[Poster]
On the Choice of an Efficient Conformational Search Strategy in the Context of COSMO-RS Model
Thermodynamik-Kolloquium 2010 Bayreuth 2010-10-04 - 2010-10-06, 2010
Yamin, Peyman
Isele-Holder, Rolf E.
Leonhard, Kai Olaf
[Conference Presentation]
Treatment of Multipole-Shape Couplings in Predictive Equation of State Models : Molecular Modelling and Simulation of Industrial Applications
Physical–Chemical Properties and Processes Würzburg 2010-03-22 - 2010-03-23, 2010
Leonhard, Kai Olaf
[Journal Article]
Solubility calculation of pharmaceutical compounds : A priori parameter estimation using quantum-chemistry
Fluid phase equilibria, 299 (1), 161-170, 2010
[DOI: 10.1016/j.fluid.2010.09.025]
Cassens, Jan
Ruether, Feelly
Leonhard, Kai
Sadowski, Gabriele
[Contribution to a conference proceedings, Journal Article]
Integrierter Prozess zur Trennung chiraler Systeme mit Verbindungsbildung
Chemie - Ingenieur - Technik, 82 (9), 1398-1398, 2010
[DOI: 10.1002/cite.201050380]
Gou, Linzhu
Lorenz, Heike
Robl, Simone
Leonhard, Kai Olaf
Schaber, Karlheinz
et al.
[Journal Article]
Modelling cellulose solubilities in ionic liquids using COSMO-RS
Green chemistry : GC, 12 (12), 2172-2181, 2010
[DOI: 10.1039/C0GC00200C]
Kahlen, Jens
Masuch, Kai
Leonhard, Kai
[Contribution to a book, Contribution to a conference proceedings]
Experimental investigation and theoretical prediction of the lubricity of biofuel components
Fluid Power and Motion Control : (FPMC 2010) ; [the Fluid Power and Motion Control Symposium took place on 15 - 17 September 2010 ... at the University of Bath] / Centre for Power Transmission and Motion Control. Ed. by D. N. Johnston ..., 39-51, 2010
Fatemi, Arshia
Masuch, Kai
Murrenhoff, Hubertus
Leonhard, Kai Olaf
[Journal Article]
Screening of new solvents for artemisinin extraction process using ab initio methodology
Green chemistry : GC, 12 (2), 241-251, 2010
[DOI: 10.1039/b922001a]
Lapkin, Alexei
Peters, Martina
Greiner, Lasse
Chemat, Smain
Leonhard, Kai
et al.
[Poster]
CSIM: Combination of COSMO-RS and MC Simulations to Take Shape-interaction Coupling Effects into Account
COSMO-RS Symposium Altenberg 2009-03-31 - 2009-04-01, 2009
Kesselheim, S.
Wolff, M.
Leonhard, Kai Olaf
[Poster]
A Comparison of Mixing Rules for the Combination of COSMO-RS with the Peng-Robinson Equation of State
COSMO-RS Symposium Altenberg 2009-03-31 - 2009-04-01, 2009
Leonhard, Kai Olaf
Veverka, J.
[Conference Presentation]
QSPR Approach for Prediction of the Lubricity of Fuels
2.TMFB International Workshop Aachen 2009-06-24 - 2009-06-25, 2009
Fatemi, Arshia
Wohlers, A.
Murrenhoff, H.
Masuch, K.
Leonhard, Kai Olaf
[Conference Presentation]
Predicting Solubilities of Cellulose in Ionic Liquids with COSMO-RS
2nd TMFB International Workshop Aachen 2009-06-24 - 2009-06-25, 2009
Masuch, K.
Kahlen, Jens
Leonhard, Kai Olaf
[Conference Presentation]
Rational Solvent Selection for the Processing of Biofeedstocks
2. TMFB International Workshop Aachen 2009-06-24 - 2009-06-25, 2009
Kohlmann, Christina
Peters, Martina
Zhao, Bin
Greiner, Lasse
Leonhard, Kai Olaf
[Conference Presentation]
Solubility Calculation of Pharmaceuticals Using Quantum-Chemical Calculations
24th ESAT European Symposium on Applied Thermodynamics Santiago de Compostela 2009-06-27 - 2009-07-01, 2009
Cassens, Jan
Ruether, Feelly
Leonhard, Kai Olaf
Sadowski, Gabriele
[Conference Presentation]
Orientational Effects of Multipoles on Simple Fluids
24th ESAT European Symposium On Applied Thermodynamics Santiago de Compostela 2009-06-27 - 2009-07-01, 2009
Korden, Stephan
van Nhu, Nguyen
Vrabec, Jadran
Aures, Alexander
Gross, Joachim
et al.
[Conference Presentation]
Modellierung von Löslichkeiten pharmazeutischer Substanzen unter Anwendung quantenchemischer Berechnungen
VDI-Thermodynamik-Kolloquium Berlin 2009-10-05 - 2009-10-07, 2009
Cassens, Jan
Rüther, F.
Leonhard, Kai Olaf
Sadowski, G.
[Conference Presentation]
Einfluß der Orientierung zwischen Multipolen und Molekülgeometrie auf die Eigenschaften von Flüssigkeiten
VDI Thermodynamik Kolloquium Berlin 2009-10-05 - 2009-10-07, 18 Folien, 2009
Leonhard, Kai Olaf
van Nhu, Nguyen
Korden, Stephan
Vrabec, Jadran
Gross, Joachim
[Conference Presentation, Contribution to a conference proceedings]
QSPR approach for prediction of lubricity of fuels
2. TMFB (Tailor-Made Fuels from Biomass)International Workshop : 24th-25th June 2009, Aachen, Germany, 29 Folien, 2009
Fatemi, Arshia
Masuch, Kai
Wohlers, Alexander
Murrenhoff, Hubertus
Leonhard, Kai
[Contribution to a conference proceedings, Journal Article]
Vorhersage von Thermodynamischen Fluideigenschaften aus Molekularen Modellen für die Biomasseauflösung zur Kraftstoffgewinnung
Chemie - Ingenieur - Technik : CIT, 81 (8), 1203-1203, 2009
[DOI: 10.1002/cite.200950307]
Masuch, Kai
Leonhard, Kai Olaf
[Journal Article]
A comparison of mixing rules for the combination of COSMO-RS and the Peng–Robinson equation of state
Fluid phase equilibria, 275 (2), 105-115, 2009
[DOI: 10.1016/j.fluid.2008.09.016]
Leonhard, Kai
Veverka, Jan
Lucas, Klaus
[Contribution to a conference proceedings]
Utilization of quantum mechanically determined molecular properties in predictive equations of state
Fachtagung AEM, 21.-23. März, 2009
Leonhard, Kai
Singh, Mahendra
Nguyen, Van Nhu
Lucas, Klaus
[Conference Presentation]
Calculation of Pure Compound Equation of State Parameters from Quantum Mechanics
23rd European symposium on applied thermodynamics Cannes 2008-05-29 - 2008-06-01, 2008
Korden, Stephan
van Nhu, Nguyen
Scharfenort, U.
Leonhard, Kai Olaf
[Conference Presentation]
CIF-2 : Physical and Chemical Property Modelling
1st TMFB International Workshop Aachen 2009-06-25 - 2009-06-26, 2008
Leonhard, Kai Olaf
[Conference Presentation]
Nutzung quantenmechanisch berechneter Moleküleigenschaften in prädiktiven Zustandsgleichungen: Viskosität
VDI-Thermodynamik-Kolloquium Erlangen 2008-09-24 - 2008-09-26, 2008
Leonhard, Kai Olaf
Breuer, T.
Deiters, Ulrich K.
Quinoes-Cisneros, S. E.
Gross, J.
[Journal Article]
Illustrating computational solvent screening: Prediction of standard Gibbs energies of reaction in solution
AIChE journal, 54 (10), 2729-2734, 2008
[DOI: 10.1002/aic.11581]
Peters, Martina
Greiner, Lasse
Leonhard, Kai
[Journal Article]
Quantum mechanically based estimation of perturbed-chain polar statistical associating fluid theory parameters for analyzing their physical significance and predicting properties
The journal of physical chemistry / B, Condensed matter, materials, surfaces, interfaces & biophysical chemistry, 112 (18), 5693 -5701, 2008
[DOI: 10.1021/jp7105742]
van Nhu, Nguyen
Singh, Mahendra
Leonhard, Kai
[Poster]
Validation of the COSMO-RS Electrostatics by Monte Carlo Simulations
11th International Conference on Properties and Phase Equilibria for Product and Process Design Hersonissos, Crete 2007-05-20 - 2007-05-25, 2007
Klamt, A.
Leonhard, Kai Olaf
[Conference Presentation]
Nutzung quantenmechanisch berechneter Moleküleigenschaften in prädiktiven Zustandsgleichungen
VDI-Thermodynamik-Kolloquium Rostock 2007-10-08 - 2007-10-10, 2007
Leonhard, Kai Olaf
Singh, M.
Nguyen, V. N.
Lucas, K.
[Journal Article]
Making equation of state models predictive - part 3: Improved treatment of multipolar interactions in a PC-SAFT based equation of state
The journal of physical chemistry / C, 111 (43), 15533-15543, 2007
[DOI: 10.1021/jp0726081]
Leonhard, Kai
van Nhu, Nguyen
Lucas, Klaus
[Contribution to a conference proceedings]
Utilization of quantum mechanically determined molecular properties in predictive equations of state
[2007 AIChE annual meeting, 2007-11-04 - 2007-11-09, Salt Lake City, Utah, USA], 2007
Leonhard, Kai
Singh, Mahendra
Nguyen, Van Nhu
Lucas, Klaus
[Journal Article]
Making equation of state models predictive Part 2: An improved PCP-SAFT equation of state
Fluid phase equilibria, 258 (1), 41-50, 2007
[DOI: 10.1016/j.fluid.2007.05.019]
Leonhard, Kai
Nguyen, Van Nhu
Lucas, Klaus
[Journal Article]
Validation of the COSMO-RS electrostatics by Monte Carlo simulations
Fluid phase equilibria, 261 (1/2), 162-167, 2007
[DOI: 10.1016/j.fluid.2007.06.027]
Klamt, Andreas
Leonhard, Kai Olaf
[Journal Article]
Making equation of state models predictive Part 1: Quantum chemical computation of molecular properties
Fluid phase equilibria, 258 (1), 16-28, 2007
[DOI: 10.1016/j.fluid.2007.05.021]
Singh, Mahendra
Leonhard, Kai
Lucas, Klaus
[Conference Presentation]
Generalisierte Van der Waals-Theorie: Nutzung der Quantenmechanik in den PC(P)-SAFT-, BACKONE- und BACKPF-Zustandsgleichungen
VDI-Thermodynamik-Kolloquium Dortmund 2006-10-05 - 2006-10-06, 2006
Leonhard, Kai Olaf
Lucas, K.
Nguyen, V. N.
Singh, M.
[Journal Article]
Three-dimensional lattice Monte Carlo simulations of model proteins : IV. proteins at an oil-water interface
Langmuir : the ACS journal of surfaces and colloids, 22 (7), 3265-3272, 2006
[DOI: 10.1021/la052535h]
Leonhard, Kai
Prausnitz, John M.
Radke, Clayton J.
[Contribution to a book]
Correlation of the solubility of low-volatile organic compounds in near- and supercritical fluids based on an accurate equation of state
Supercritical fluids as solvents and reaction media / ed. by G. Brunner, 2004
[DOI: 10.1016/B978-044451574-2/50010-9]
Kraska, Th.
Leonhard, Kai Olaf
Jurtzik, J.
Tuma, D.
Schneider, G. M.
[Journal Article]
Solvent-amino acid interaction energies in three-dimensional-lattice Monte Carlo simulations of a model 27-mer protein: Folding thermodynamics and kinetics
Protein science : PS, 13 (2), 358-369, 2004
[DOI: 10.1110/ps.03198204]
Leonhard, Kai Olaf
Prausnitz, John M.
Radke, Clayton J.
[Conference Presentation]
Kombination einer volumentranslatierten Peng-Robinson-Zustandsgleichung mit COSMO-RS
VDI-Thermodynamik-Kolloquium Wittenberg 2004-09-27 - 2004-09-28, 2004
Leonhard, Kai Olaf
Heggen, Roland
Lucas, Klaus
[Conference Presentation]
Protein Aggregation and Adsorption at the Oil/Water Interface: Role of Interaction Energies in 3D-Lattice Dynamic MC Simulations
225th National Meeting of the American Chemical Society New Orleans 2003-03-23 - 2003-03-27, 2003
Leonhard, Kai Olaf
[Journal Article]
3D-Lattice Monte Carlo simulations of model proteins. Size effects on folding thermodynamics and kinetics
Biophysical chemistry : BPC, 106 (1), 81-89, 2003
[DOI: 10.1016/S0301-4622(03)00185-6]
Leonhard, Kai
Prausnitz, John M.
Radke, Clayton J.
[Journal Article]
Solvent–amino acid interaction energies in 3-D-lattice MC simulations of model proteins. Aggregation thermodynamics and kinetics
Physical chemistry, chemical physics : PCCP, 23 (5), 5291-5299, 2003
[DOI: 10.1039/B305414D]
Leonhard, Kai
Prausnitz, John M.
Radke, Clayton J.
[Conference Presentation]
Correlation of the Solubility of Low-volatile Organic Compounds in Near- and Supercritical fluids
XIV International conference on the chemical thermodynamic St-Petersburg 2002-07-01 - 2002-07-05, 2002
Kraska, T.
Leonhard, Kai Olaf
Tuma, D.
Schneider, G. M.
[Journal Article]
Correlation of the solubility of low-volatile organic compounds in near- and supercritical fluids. Part I: applications to adamantane and β-carotene
The journal of supercritical fluids, 23 (3), PII S0896-8446(02)00003-7, 2002
[DOI: 10.1016/S0896-8446(02)00003-7]
Kraska, Thomas
Leonhard, Kai Olaf
Tuma, Dirk
Schneider, Gerhard M.
[Journal Article]
Monte Carlo simulations of nitrogen using an ab initio potential
Molecular physics : MP, 100 (15), 2571-2585, 2002
[DOI: 10.1080/00268970110118303]
Leonhard, Kai
Deiters, Ulrich K.
[Contribution to a conference proceedings, Journal Article]
Correlation of the solubility of low-volatile organic compounds in near and supercritical fluids: Part II. Applications to Disperse Red 60 and two disubstituted anthraquinones
Fluid phase equilibria, 194/197, 469-482, 2002
[DOI: 10.1016/S0378-3812(01)00652-5]
Kraska, Thomas
Leonhard, Kai
Tuma, Dirk
Schneider, Gerhard M.
[Conference Presentation]
Correlation of the Solubility of Low-volatile Organic Compounds in near- and Supercritical Fluids: Applications to Adamantane and Beta-Carotene
2nd International Meeting on High Pressure Chemical Engineering Hamburg 2001-03-07 - 2001-03-09, 2001
Kraska, T.
Leonhard, Kai Olaf
Tuma, D.
Schneider, G. M.
[Poster]
Ab initio Monte Carlo Simulations of Neon and Argon
Modern Methods and Algorithms of Quantum Chemistry Winterschool at Forschungszentrum Jülich Jülich 2000-02-21 - 2000-02-25, 2000
Leonhard, Kai Olaf
Kraska, T.
Deiters, Ulrich K.
[Conference Presentation]
Simple and Physically-based Equations of State
14th Symposium on Thermophysical Properties Boulder, Colorado 2000-06-25 - 2000-06-30, 2000
Yelash, L. V.
Leonhard, Kai Olaf
Kraska, K.
[Journal Article]
Monte Carlo simulations of neon and argon using ab initio potentials
Molecular physics : MP, 98 (20), 1603-1616, 2000
[DOI: 10.1080/00268970009483367]
Leonhard, Kai Olaf
Deiters, U. K.
[Contribution to a book]
Experiments? : No, thank you!
Chemical thermodynamics / ed. by Trevor Letcher; foreword by W. A. Wakeham, 187-195, 1999
Deiters, Ulrich K.
Hloucha, Matthias
Leonhard, Kai Olaf
[Journal Article]
An equation of state describing the critical region: extension to high pressure
The journal of supercritical fluids, 16 (1), 1-10, 1999
[DOI: 10.1016/S0896-8446(99)00017-0]
Leonhard, Kai Olaf
Kraska, T.