Studies involving gas phase chemical kinetics aimed at understanding elementary reaction paths and determining rate constants for reactions important in atmospheric photochemistry, hydrocarbon oxidation, and chlorocarbon reaction systems. Gas chromatography, GC/mass spectrometry and other Conventional analytical techniques are used to monitor reactant and product profiles from flow reactor experiments. Laser induced fluorescence and absorption is available to study transient species such as OH radical, in flames and flow reactors. Ab initio and semi-empirical calculations are used to determine thermo-chemical properties. Elementary reaction models are developed to obtain a fundamental understanding of the chemistry. The models are useful to industry, where they serve as valuable engineering tools for scientists or engineers to optimize or improve a chemical process.
Selected Recent Publications
Enthalpy of Formation and Bond Energies on Unsaturated Oxygenated Hydrocarbons using G3MP2B3 Calculation Methods, Nadia Sebbara, Joseph W. Bozzelli*b and Henning Bockhorn* a International J Chemical Kinetics v 39 p 633. (2005)
Thermochemical Properties, Rotation Barriers and Group Additivity for Unsaturated Oxygenated Hydrocarbons and Radicals Resulting from Reaction of Vinyl and Phenyl Radical Systems with O2. Nadia Sebbara and Henning Bockhorn Joseph W Bozzelli* ACS Journal of Physical Chemistry A. 109, p 2233-2253, (2005)
The multi-channel reaction of CH3S + O2:Thermochemistry and Kinetic Barriers, Li Zhu, Joseph W. Bozzelli, Journal of Molecular Structure - Theochem. 2005 v 728, p 147 – 157
THERMOCHEMICAL AND KINETIC ANALYSIS OF THE ALLYL RADICAL WITH O2 REACTION SYSTEM, Lee, J., Bozzelli, J.W. Paper 2B08 Proceedings of the 28 International Symposium of the Combustion Inst, Chicago Ill, July 2004. Published (2005).
Thermochemical Properties, Pathway and Kinetic Analysis on the Reactions of Benzene with OH: An Elementary Reaction Mechanism Chiungchu Chen, John Farrell, and Joseph w Bozzelli; J. Phys. Chem. A 2004, 108, 4632-4652.
Time Integrated Element Flux and Rate Sensitivity for Analysis, Reduction and Automated Generation of Detailed Chemical Reaction Mechanisms, Ioannis Anroulakis, Jeffrey Grenda and Joseph Bozzelli; p 2956 AIChE Journal November 2004 Vol. 50, No. 11
Computational Modeling of the SiH3 + O2 Reaction and Silane Combustion T. A. Miller*, M. S. Wooldridge*, (University of Michigan) J. W. Bozzelli (NJIT) , Combustion and Flame 137 (2004) 73–92
Structures, Thermochemical Properties (Enthalpy, Entropy and Heat Capacity), Rotation Barriers, Bond Energies of Vinyl, Allyl, Ethynyl and Phenyl peroxides Nadia Sebbara and Henning Bockhorn (Universität Karlsruhe) Joseph w Bozzelli (NJIT) ACS J. Phys Chem A 108 Sept 2004. JP 031067m
Thermochemical and Kinetic Analysis on the Reactions of Neopentyl and Hydroperoxy-Neopentyl Radicals with Oxygen: Part I OH Product Formation; Hongyan Sun and Joseph W Bozzelli* American Chem Soc Journal of Physical Chem A. 108 1694, 2004.