Person

Prof. Dr. rer. nat.

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)
[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.
Dahmani, Rahma
Ulusoy, Inga S.
Auer, Alexander A.
Suhm, Martin A.
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, acs.iecr.7b03263, 2017
[DOI: 10.1021/acs.iecr.7b03263]
Janssen, Franca Alisa Laura
Pich, Andrij
Mitsos, Alexander
Kather, Michael
Leonhard, Kai Olaf
et al.
[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, 2017
[DOI: 10.1016/j.ces.2016.05.038]
Scheffczyk, Jan
Fleitmann, Lorenz
Schwarz, Annett
Lampe, Matthias
Bardow, André
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
[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]
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
[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, 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
Leonhard, Kai Olaf
Kopp, Wassja Alexander
Döntgen, Malte
[Journal Article]
Detailed kinetic modeling of dimethoxymethane : Part I:thermochemistry and kinetics predictions for key reactions
Combustion and flame, 2017
[DOI: 10.0.3.248/j.combustflame.2017.07.037]
Kopp, Wassja Alexander
Kröger, Leif Christian
Döntgen, Malte
Burke, Ultan
Curran, Henry J.
et al.
[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
[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
Leonhard, Kai Olaf
Kopp, Wassja Alexander
Döntgen, Malte
[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
Firaha, Dzmitry
Leonhard, Kai Olaf
Kopp, Wassja Alexander
Döntgen, Malte
[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, 2017
Scheffczyk, Jan David
Jens, Christian M.
Bardow, André
Leonhard, Kai Olaf
Schäfer, Pascal
[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
Leonhard, Kai Olaf
Faller, Roland
Ustach, Vincent D.
[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]
Systematic Identification of Solvents Optimal for the Extraction of 5-Hydroxymethylfurfural from Aqueous Reactive Solutions
ACS sustainable chemistry & engineering, 4 (1), 228-235, 2016
[DOI: 10.1021/acssuschemeng.5b01036]
Blumenthal, Lena C.
Jens, Christian
Ulbrich, Jörn
Schwering, Frank
Langrehr, Vanessa
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]
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]
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
[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]
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, 55 (16), 4782-4789, 2016
[DOI: 10.1021/acs.iecr.5b04955]
Yamin, Peyman
Isele-Holder, Rolf E.
Leonhard, Kai
[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
[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.
[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
[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
[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
[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]
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
[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.
Pich, Andrij
Mitsos, Alexander
Kather, Michael
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
Pich, Andrij
Mitsos, Alexander
Kather, Michael
Leonhard, Kai Olaf
et al.
[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]
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]
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]
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]
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
[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
Bardow, André
Leonhard, Kai Olaf
Wiebe, Johannes
[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
Jens, Christian
Hirsch, Alexander
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.
[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.
[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]
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.
[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]
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
[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.
[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]
Multi-scale structural modelling
Joint Summer School of SFB 985 Aachen 2015-06-02 - 2015-06-03, 2015
Leonhard, Kai Olaf
[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]
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]
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
[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, 2015
Döntgen, Malte
Beeckmann, Joachim Lutz
Leonhard, Kai Olaf
Pitsch, Heinz Günter
Klippenstein, S. J.
[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 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.
[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
[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]
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
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.
[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
[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.
[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, 2014
Jens, Christian
Blumenthal, Lena
Palkovits, Regina
Leonhard, Kai Olaf
[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
[Contribution to a book, Journal Article]
PC-SAFT Parameters from Ab-initio Calculations
Fluid phase equilibria, 362 (Special issue), 41-50, 2014
[DOI: 10.1016/j.fluid.2013.08.037]
Umer, Muhammad
Albers, Katja
Sadowski, Gabriele
Leonhard, Kai Olaf
[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 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, 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
[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]
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]
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]
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]
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]
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]
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]
Theoretical methods for modeling and screening additives in separation processes
60. DECHEMA-Kolloquium Magdeburg 2014-02-27 - 2014-02-27, 2014
Leonhard, Kai Olaf
[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
[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]
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
[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.
[Contribution to a book, Journal Article]
Chiral separation by combining pertraction and preferential crystallization
Chemical engineering and processing, 67 (SI), 80-88, 2013
[DOI: 10.1016/j.cep.2012.09.002]
Robl, Simone
Gou, Linzhu
Gere, Annamaria
Sordo, Magdalena
Lorenz, Heike
et al.
[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
[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
[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, Poster]
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]
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]
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.
[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.
[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.
[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.
[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
[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
[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
Greiner, Lasse
Bardow, André
[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
[Poster]
Molekulare Optimierung von Lösungsmitteln für die Ameisensäure-Synthese zur Speicherung von CO2 und H2
Chemie - Ingenieur - Technik : CIT, 84 (8), 2012
Bardow, André
Jens, Christian
Nowakowski, Kristina
Gertig, Christoph
Leonhard, Kai
et al.
[Poster]
Hydrogen Abstraction by HO2 Radicals from Tetrahydrofuran
34th International Symposium on Combustion Warsaw 2012-07-29 - 2012-08-03, 2012
Kopp, Wassja A.
Leonhard, Kai
[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 2012 Potsdam 2012-10-08 - 2012-10-10, 2012
Leonhard, Kai Olaf
Umer, M.
Albers, K.
Sadowski, G.
[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.
[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
[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.
[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, 2011
Fatemi, Arshia
Masuch, Kai
Yamin, Peyman
Leonhard, Kai
Murrenhoff, Hubertus
[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.
[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 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
[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.
[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
[Conference Presentation]
Hydrogen Abstraction From N-Butyl Formate by H-Radicals
7th Mediterranean Combustion Symposium Chia Laguna 2011-09-11 - 2011-09-15, 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.
[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.
[Poster]
Modellbasierte Kraftstoffentwicklung - Model-Based Fuel Design
4th TMFB International Workshop Aachen 2011-05-24 - 2011-05-25, 2011
Yamin, Peyman
Schwarz, Annett Barbara
Kahlen, Jens
Masuch, Kai
Kopp, Wassja Alexander
et al.
[Poster]
COSMO-CAMD: A framework for computer-aided molecular design with COSMO-RS
14th International Conference on Properties and Phase Equilibria for Product and Process Design Porto 2016-05-22 - 2016-05-26, 2011
Scheffczyk, Jan David
Fleitmann, Lorenz
Schwarz, Annett Barbara
Bardow, André
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.
[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 ..., 2010
Fatemi, Arshia
Masuch, Kai
Murrenhoff, Hubertus
Leonhard, Kai Olaf
[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
[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
Robl, Simone
Sordo, Magdalena
Lorenz, Heike
Leonhard, Kai Olaf
et al.
[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
[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
[Poster]
SAFT Parameters from Quantum Chemical Calculations
20 Years of the SAFT Equation Barcelona 2010-09-19 - 2010-09-21, 2010
Leonhard, Kai Olaf
[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, 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, 2009
Fatemi, Arshia
Masuch, Kai
Wohlers, Alexander
Murrenhoff, Hubertus
Leonhard, Kai
[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
[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, Journal Article]
Vorhersage von Thermodynamischen Fluideigenschaften aus Molekularen Modellen für die Biomasseauflösung zur Kraftstoffgewinnung
Chemie - Ingenieur - Technik, 81 (8), 1203-1203, 2009
[DOI: 10.1002/cite.200950307]
Masuch, Kai
Leonhard, Kai Olaf
[Conference Presentation]
Einfluss der Orientierung zwischen Multipolen und Molekülgeometrie auf die Eigenschaften von Flüssigkeiten
VDI Thermodynamik Kolloquium Berlin 2009-10-05 - 2009-10-07, 2009
Leonhard, Kai Olaf
van Nhu, Nguyen
Korden, Stephan
Vrabec, Jadran
Gross, Joachim
[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]
Solubility Calculation of Pharmaceuticals Using Quantum-Chemical Calculations
24 th 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]
Rational Solvent Selection for the Processing of Biofeedstocks
2. TMFB International Workshop, 2009
Kohlmann, Christina
Peters, Martina
Zhao, Bin
Greiner, Lasse
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]
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
[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.
[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
[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
[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
[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.
[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]
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
[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
[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, Nanomaterials and interfaces, 111 (43), 15533-15543, 2007
[DOI: 10.1021/jp0726081]
Leonhard, Kai
van Nhu, Nguyen
Lucas, Klaus
[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.
[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
[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.
[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]
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
[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]
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]
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]
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.
[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.
[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.
[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.
[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.
[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]
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.
[Contribution to a book]
Experiments? : No, thank you!
Chemical thermodynamics / ed. by Trevor Letcher; foreword by W. A. Wakeham, 1999
Deiters, Ulrich K.
Hloucha, Matthias
Leonhard, Kai Olaf