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Leonhard Rutz

IT-Beauftragter / wiss. Mitarbeiter
KIT SCC
leonhard rutzRar3∂kit edu

 

 



IT - Arbeitsgebiet

 

  • System- und Netzadministration (Arbeitsgruppen, sowie fakultätsübergreifend)
  • IT-Hard- und Software Beschaffung
  • RIS, Softwareverteilung via GPO
  • Windows Active Directory, MS-Exchange, DNSVS-ICTVBT / ITCP
  • webbasierte Dienste (WebAdmin, CMS, Sharepoint)
  • Virtualisierungssoftware (VMWare, HyperV)
  • Cluster (Unix/Linux, Windows HPC)
  • Verwaltung der Campuslizenz (CS) des quantenchemischen Softwarepakets Gaussian

 

wissenschaftliches Arbeitsgebiet


Untersuchung und Validierung von Reaktorsystemen sowie die Prädiktion deren Verhaltens im Grenzbereich mit Hilfe von numerischen Methoden.

Schwerpunkten

  • quantenchemische Berechnungen
  • Berechnung thermodynamischer Daten
  • Ermittlung kinetischer Parameter
  • Modellierung komplexer Reaktionssysteme

 

Entwicklung von Auswertesoftware und Analysescripten sowie einer quantenchemischen Datenbank (QCCD).

 

 

Artikel

  • Methyl radical and shift reactions with aliphatic and aromatic hydrocarbons: thermochemical properties, reaction paths and kinetic parameters.; Rutz, L.; Bockhorn, H.; Bozzelli, J. W.; Institute for Chemical Technology, University of Karlsruhe, Karlsruhe, Germany.; American Chemical Society, Division of Fuel Chemistry (2004), 49(1), 451
  • Methyl radical and shift reactions with aliphatic and aromatic hydrocarbons: Thermochemical properties, reaction paths, and kinetic parameters.;Rutz, Leonhard K.; Bockhorn, Henning; Bozzelli, Joseph W.; Institute for Chemical Technology, University of Karlsruhe, Karlsruhe, Germany.; 227th ACS National Meeting, Anaheim, CA, United States, March 28-April 1, 2004  (2004).
  • Molecular modeling. Rate coefficients for chemical reactions from ab initio calculations.; Rutz, L. K..; Inst. fuer Chemische Technik,Univ. Karlsruhe,  Karlsruhe,  Germany.; Chemie Ingenieur Technik  (2003),  75(8),  998.
  • K. A.; Longwell, J. P.; Sarofim, A. F.; Bonni, P.; Rutz, L.; Sebbar, N.; Bockhorn, H. Kaiserslautern,  Germany.; VDI-Berichte (1997), 1313 (Verbrennung und Feuerungen), 163-168.
  • T. Finke, U. Eisele, N. Sebbar, L. Rutz, H. Bockhorn; Surface Chemical Characterization of Ceramic Material – Adsorption and Thermal Desorption of Ethanol on nano-ZrO2. Ceramic Forum International, cfi/Ber. DKG (2009) 86, 13, 7-12.
  •  Nadia Sebbar, Leonhard Rutz, Thomas Finke, and Henning Bockhorn; Numerical Study of the Zirconium Oxide System. Soft Materials, (2012) 10(1–3), 344–368.
  • Nadia Sebbar, Leonhard Rutz and Henning Bockhorn; Thermochemical Properties for Hydrogenated and Oxy-hydrogenated Aluminium Species. Soft Materials, (2012) 10(1–3), 313–343.
  • Nadia Sebbar, Leonhard Rutz, and Henning Bockhorn; Prediction of Thermodynamic and Kinetics Parameters for Interfacial Reactions of the SiO2 System by Quantum Chemistry Methods. Soft Materials, (2012) 10(1–3), 285–312.
  • Reaction of the i-C4H5 (CH2CCHCH2) Radical with O2; Leonhard K. Rutz , Gabriel da Silva *, Joseph W Bozzelli. *§, and Henning Bockhorn ; Institute for Chemical Technology, University of Karlsruhe, Karlsruhe, Germany; Department of Chemical and Biomolecular Engineering, The University of Melbourne, Victoria 3010, Australia; § Department of Chemistry and Environmental Science, New Jersey Institute of Technology, Newark, New Jersey 07102, United States; J. Phys. Chem. A, 2011, 115 (6), pp 1018–1026; DOI: 10.1021/jp1072439

Vorträge

  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, 5th International Conference on Chemical Kinetics, 16-20 July 2001, National Institute of Standards and Technology Gaithersburg, MD 20899  USA; Thermochemical Properties, Reaction Paths and Kinetic Parameters for Vinylidene Insertion Reactions Important to Molecular Weight Growth.
  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, Deutsche Bunsen-Gesellschaft für Physikalische Chemie, 77th International Discussion Meeting; „Formation and Degradation of Hydrocarbons in High-Temperature Reactions”, 7–11 October 2001; Theoretical Study of Vinylidene Insertion Reactions Important to Molecular Weight Growth.
  • L. Rutz and H. Bockhorn, and J.W. Bozzelli, ICCT 2002 17th IUPAC Conference on Chemical Thermodynamics, 28 July - 2 August 2002; Thermodynamic Properties of Unsaturated and PAH's: Molecules, Radicals and Transition States.
  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, 17th International Symposium on Gas Kinetics, Essen, 24-29 August 2002; Theoretical Study of Vinylidene Insertion Reactions: Thermochemical Properties, Reaction Paths and Kinetic Parameters.
  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, Workshop - Methoden zur Gewinnung und Auswertung reaktionskinetischer Daten für homogene und heterogene Reaktionen, Bad Herrenalb/Karlsruhe, 2-3 May 2002, DECHEMA/ GVC Fachsektion Reaktionstechnik; Theoretical Study of Vinylidene Insertion Reactions Important to Molecular Weight Growth.
  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, Third Joint Meeting of the U.S. Sections, Chicago, 16-19 March 2003; Vinylidene Insertion Reactions: Thermochemical Properties, Reaction Paths, Kinetic Parameters, Implications to intermediate (1200 K) Temperature Soot Formation.
  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, American Chemical Society's 227th National Meeting; Anaheim, CA, United States, 28 March - 1 April, 2004; Methyl radical and shift reactions with aliphatic and aromatic hydrocarbons: thermochemical properties, reaction paths and kinetic parameters.
  • L. Rutz, H. Bockhorn, American Chemical Society's 229th National Meeting; San Diego, California, USA, 13-17 March, 2005; A theoretical study of silicon dioxide (SiO2) cluster formation.
  • L. Rutz, H. Bockhorn, 2005 Joint Meeting of the U.S. Sections of The Combustion Institute, Philadelphia, PA, USA, 20-23 March 2005; Theoretical Studies on the Mechanism of Formation of Silicon Dioxide (SiO2)
  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, 2005 Joint Meeting of the U.S. Sections of The Combustion Institute, Philadelphia, PA, USA, 20-23 March 2005; Computational Studies on the Reaction Pathways of Gas Phase Hydrocarbons and Polycyclic Aromatic Hydrocarbons as Model Surface
  • Leonhard Rutz, Henning Bockhorn, An Elementary Reaction Kinetic Model of the SiO2 Formation, The 14th International Symposium on Organosilicon Chemistry ISOSXIV / 3rd European Organosilicon Days,  July 31- August 5, 2005, Würzburg  
  • Leonhard Rutz, Henning Bockhorn, GVC/DECHEMA-Jahrestagungen 2005, 6. - 8. September 2005, Wiesbaden, Theoretical studies on the mechanism of formation of silicon dioxide (SiO2)
  • Leonhard Rutz, Gabriel da Silva, Joseph W. Bozzelli, Henning Bockhorn, 5th US Combustion Meeting, San Diego, CA, USA, 25-28 March, 2007, Secondary vinylic radicals in 1,3-butadiene systems and their reactions with O2: A theoretical study of thermochemical properties, reaction paths, and kinetics
  • Leonhard Rutz, Henning Bockhorn, 21st International Symposium on Gas Kinetics, of Leuven, Belgium, 18 - 23 July, 2010, Polymethylsilsesquioxane: A Theoretical Study of Formation and Pyrolysis Processes
  • ISOS XVI, 16th International Symposium On Silicon Chemistry, Hamilton, Ontario, Canada, August 14 - 18, 2011 Theoretical Study of the Formation of Polysilsesquioxane Rutz L.K., Deutschmann O.
  • 6th European Silicon Days Conference, 5th - 7th September 2012, Lyon, France, L. Rutz, O. Deutschmann, Growth Kinetics and Structure Formation of Polysilsesquioxane
  • ProcessNet Thermodynamik-Kolloquium 2012 / 26th European Symposium on Applied Thermodynamics (ESAT), October 07-10, 2012, Potsdam, Density functional and ab initio calculations for thermochemical properties and reaction path analysis of SiO2 formation and pyrolysis, L. Rutz, O. Deutschmann

Poster

  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, 5th International Conference on Chemical Kinetics, 16-20 July 2001, National Institute of Standards and Technology Gaithersburg, MD 20899  USA; Thermodynamic Properties (Enthalpies, Entropies and Heat Capacities) Of Unsaturated and Polycyclic Aromatic Hydrocarbons: Molecules, Radicals and Transition States Important to Soot Formation.
  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, Seventh International Congress on Toxic Combustion By-Products, Research Triangle Park, North Carolina, USA, 4-6 June 2001; Thermodynamic Properties (Enthalpies, Entropies and Heat Capacities) Of Unsaturated and Polycyclic Aromatic Hydrocarbons: Molecules, Radicals and Transition States Important to Soot Formation.
  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, 29th International Symposium on Combustion, Sapporo, 21-26 July 2002; Thermodynamic Properties of unsaturated and PAH's: Molecules, Radicals and Transition States important to Soot Formation.
  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, 29th International Symposium on Combustion, Sapporo, 21-26 July 2002; Vinylidene Insertion Reactions: Thermochemical Properties, Kinetic Parameters and Reaction Paths leading to Molecular Weight Growth.
  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, Third Joint Meeting of the U.S. Sections, Chicago, 16-19 March 2003; Thermochemical Properties, Reaction Paths and Kinetic Parameters of Methyl Radical Reactions with Aliphatic and Aromatic Hydrocarbons.
  • L. Rutz, H. Bockhorn, and J.W. Bozzelli, Third Joint Meeting of the U.S. Sections, Chicago, 16-19 March 2003; Thermodynamic Properties of Unsaturated and Polycyclic Aromatic Hydrocarbons.
  • L. Rutz, H. Bockhorn, European Combustion Meeting 2003, Orléans, France, October 25-28, 2003; Vinylidene Insertion Reactions: Thermochemical Properties, Reaction Paths, Kinetic Parameters, Implications to intermediate (1200 K) Temperature Soot Formation.
  • L. Rutz, H. Bockhorn, J.W. Bozzelli, European Combustion Meeting 2003, Orléans, France, October 25-28, 2003; Thermodynamic Properties (Enthalpies, Entropies and Heat Capacities) Of Unsaturated and Polycyclic Aromatic, Hydrocarbons: Molecules, Radicals and Transition States Important to Soot Formation.
  • L. Rutz, H. Bockhorn, 30th International Symposium on Combustion, Chicago, Illinois, USA, July 25 - 30, 2004; Ab Initio Studies of Formation Mechanisms of Silicon Dioxide (SiO2) Clusters.
  • L. Rutz, H. Bockhorn, J.W. Bozzelli, 30th International Symposium on Combustion, Chicago, Illinois, USA, July 25 - 30, 2004; Methyl Radical Substitution and Shift Reactions with Aliphatic and Aromatic Hydrocarbons
  • DECHEMA Arbeitskreis "Molekulare Modellierung und Simulation für Prozeß- und Produktdesign", Workshop "Molecular Modelling für chemisch-technische Anwendungen" vom 27./28. September 2004, DECHEMA-Haus, Frankfurt am Main
  • L. Rutz, H. Bockhorn, International Karlsruhe Nanoscience Workshop, "Computational Tools for Molecules, Clusters and Nanostructures", Karlsruhe, Germany, 23.-26. January 2005; Theoretical Studies on the Mechanism of Formation of Silicon Dioxide (SiO2)
  • L. Rutz, H. Bockhorn, European Combustion Meeting 2005, Louvain-la-Neuve, Belgium, 3 - 6 April 2005; Quantum-Chemical Study of the Structure and Properties of Formation of SiO2 Clusters
  • Leonhard Rutz, Gabriel da Silva, Joseph W. Bozzelli, Henning Bockhorn, 19th International Symposium on Gas Kinetics, July 22-27, 2006, Orléans, France, Thermochemical properties, reaction paths and kinetics of secondary vinylic radicals in C4 to C7 1,3 diene systems and their reactions with O2
  • Leonhard Rutz, Gabriel da Silva, Joseph W. Bozzelli, Henning Bockhorn, 31st International Symposium on Combustion, August 6 - 11, 2006, Heidelberg, Germany, Thermochemical properties, reaction paths and kinetics of secondary vinylic radicals in C4 to C7 1, 3-diene systems and their reactions with O2 
  • Leonhard Rutz, Gabriel da Silva, Joseph W. Bozzelli, Henning Bockhorn, International Workshop on Gas Kinetics, November 17, 2006, Karlsruhe, Germany, Theoretical study of the reaction of secondary vinylic 1, 3-diene radicals with O2 
  • Leonhard Rutz, Gabriel da Silva, Joseph W. Bozzelli, Henning Bockhorn, Third European Combustion Meeting 2007, Chania, Crete, 11-13 April 2007; Secondary vinylic radicals in 1,3-butadiene systems and their reactions with O2: A theoretical study of thermochemical properties, reaction paths, and kinetics
  • L. Rutz, H. Bockhorn, Third European Combustion Meeting 2007, Chania, Crete, 11-13 April 2007; Theoretical Study of the Structure, Properties and Formation of SiO2 Clusters
  • L.K. Rutz, G.R. da Silva, J.W. Bozzelli, H. Bockhorn, 32nd International Symposium on Combustion, Montreal, Canada, August 3-8 2008; REACTION PATHS, THERMOCHEMICAL PROPERTIES AND KINETIC ANALYSIS FOR THE REACTION OF SECONDARY VINYLIC 1,2/1,3 DIENE RADICALS WITH O2
  • L. K. Rutz and H. Bockhorn, 32nd International Symposium on Combustion, Montreal, Canada, August 3-8 2008; FORMATION AND PYROLYSIS OF POLYMETHYLSILSESQUIOXANE USING QUANTUM-CHEMICAL METHODS
  • L. K. Rutz and H. Bockhorn, 4th European Combustion Meeting, Vienna, Austria, 14 - 17 April 2009; Polymethylsilsesquioxane A Theoretical Study of Formation and Pyrolysis Processes
  • L. Rutz, G. da Silva, J. Bozzelli, H. Bockhorn, 24. Deutscher Flammentag, Bochum, 16. und 17. September 2009; Reaction of secondary vinylic 1,2/1,3 diene radicals with O2
  • L. K. Rutz and H. Bockhorn, 5th European Silicon Days, Vienna, Austria, 20 - 22 September 2009; Density Functional and ab initio Calculations for Thermochemical Properties, Reaction Paths and Rate Parameters in Kinetic Modeling of SiO2 Formation and Pyrolysis
  • L. K. Rutz and H. Bockhorn, 5th European Silicon Days, Vienna, Austria, 20 - 22 September 2009; Polymethylsilsesquioxane A Theoretical Study of Formation and Pyrolysis Processe
  • L. K. Rutz, and Olaf Deutschmann, 21st International Symposium on Gas Kinetics, of Leuven, Belgium, 18 - 23 July, 2010, Theoretical Study of the Reaction of Naphthalenyl with O2 
  • Leonhard Rutz, Olaf Deutschmann, 28. DECHEMA-Jahrestagung der Biotechnologen und ProcessNet-Jahrestagung 2010, 21. - 23.09.2010, Theoretische Untersuchung der Reaktion von Naphthalenyl mit O2 
  • L. K. Rutz, and Olaf Deutschmann, ECM  21st International Symposium on Gas Kinetics, of Leuven, Belgium, 18 - 23 July, 2010, Theoretical Study of the Reaction of Naphthalenyl with O2
  • Molecular Modeling of Thermophysical Properties - Science meets Engineering, 15.09.2011 - 16.09.2011, TU Dortmund, Formation of polysilsesquioxane and zeolites: a theoretical study
  • L. Rutz, O. Deutschmann, H. Bockhorn, SimMolMod 2011, Advances in Molecular Modeling and Simulation of Condensed Matter – Natural Science meets Engineering