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Department of Chemistry and Environmental Science

Bozzelli, Joseph W.

Contact Info
Title: Professor
Email: joseph.w.bozzelli@njit.edu
Office: 232 York -- CEES bldg
Hours: Thermochemistry, Kinetics, Reaction paths, Atmospheric Chemistry Combustion Chemistry
Phone: 973-596-3459
Dept: Chemistry, Chem. Eng., Environmental Science
Webpage:

About Me

 Prof. Joseph W. Bozzelli is a Distinguished Professor of the Chemistry and Environmental Science and the Chemical Engineering departments  at the New Jersey Institute of Technology. He received his Ph.D. in Physical Chemistry at Princeton University in 1973. He is a recognized author in development of gas and liquid phase thermochemical properties and using ab initio and density functional quantum chemistry calculations to develop detailed chemical kinetics. He has served on the Editorial Board of the International Journal Chemical Kinetics and Combustion Science and Technology. He is the author of the internationally used THERM (Thermochemical Estimation of Radicals and Molecules) code and developer of the bond increment method for thermochemistry of radicals by group additivity. His research interests include: elementary kinetics and reaction pathways, mechanisms, and reactions of: hydrocarbons, nitrogen and sulfur species, mercury compounds and chloro-fluoro-carbons. He is also active in developing new chemical laboratory experiments for undergraduate and graduate laboratory courses.

Research involves use of computational chemistry to develop thermochemical and kinetic properties – enthalpy and entropy - of species important to atmospheric or thermal reaction systems. We develop reaction paths and kinetic parameters as a function of both temperature and pressure for complex reaction systems at a detailed level and apply the reactions in models to understand and optimize a reaction process. Recent studies and publications in the group involve studies of hydrocarbon oxidation in the atmosphere in engines, combustion and power generation systems and initiation reactions in soot formation.
 
 
 
 
Synergistic Activities
·      Research advisor (graduate and undergraduate)
·      Course coordinator and manual co-author – NJIT Physical Chemistry Lab (80 Chem Eng ug students per year)
·      Panel Membership: EPA, NSF, DOE, US Army ,.
·      Under represented minority training – ACS Project Seed Mentor 1.5 students per year (1977 – 2013)  
·      Event designer and evaluator Annual Chemistry Olympics New Jersey Institute of Technology (1990 - present)
 
 
 
Recent PhD’s  
Itsaso Auzumendi Murua Reaction Mechanisms for Hydrocarbon and Mercury Systems in the Atmosphere and in Combustion: A Theoretical Study of Thermochemical and Kinetic Properties (NJIT 2013)
Jason M. Hudzik Thermochemical Properties of Branched Alkanes, and Ketones, Thermochemistry and Kinetics on Cyclic Alkanes and Substituted Furans (NJIT 2013)
 
Suarwee Snitsiriwat Thermochemistry Reaction Paths and Oxidation Kinetics on Ketonyl and Aldehydic Nitrogen Oxides, Propene and Isooctane: A Theoretical Study (NJIT 2013).
 
Current Students : (NJIT -  Ph.D)
 Heng Wang, Suriykit Yomme, Urzula Gutmanski, Douglas Purnell, Anjani Guntura, Francisco Guzman.
 

Education

  • PhD, Princeton University




Courses I Teach

RESEARCH & INDEP STUDY
RESEARCH & INDEP STUDY
INDEPENDENT STUDY I
PRE-DOCTORAL RESEARCH
MASTERS THESIS
MASTERS THESIS
DOCT DISSERTATION & RES
DOCT DISSERTATION & RES
DOCT DISSERTATION & RES
DOCT DISSERTATION & RES
DOCT DISSERTATION & RES
GENERAL CHEMISTRY I - HONORS
ANALY/PHY CHM LAB FOR CHM ENG
RESEARCH & INDEP STUDY I
GRADUATE CO-OP WORK EXP IV
INDEPENDENT STUDY I
PRE-DOCTORAL RESEARCH
PHYSICAL CHEM II LAB
MASTERS PROJECT
MASTERS THESIS
MASTERS THESIS
DOCTORAL DISSERTATION
DOCTORAL DISSERTATION
DOCTORAL DISSERTATION
DOCTORAL DISSERTATION
DOCTORAL DISSERTATION
GRADUATE WORK EXPERIENCE
GRADUATE WORK EXPERIENCE
GRADUATE CO-OP WORK EXP IV
INDEPENDENT STUDY II
MASTERS PROJECT
MASTERS THESIS
MASTERS THESIS
DOCTORAL DISSERTATION
DOCT DISSERTATION & RES
DOCT DISSERTATION & RES
DOCT DISSERTATION & RES
PRE-DOCTORAL RESEARCH

Research Interests

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.

See also publications.

 


Selected Recent Publications

Recent Publications of the Joseph W. Bozzelli Research Group and Collaborations
  1. Thermochemical Properties of Methyl-Substituted Cyclic Alkyl Ethers and Radicals for Oxiranes, Oxetanes, and Oxolanes: C–H Bond Dissociation Enthalpy Trends with Ring Size and Ether Site, Itsaso Auzmendi-Murua, Sumit Charaya, and Joseph W. Bozzelli, The Journal of Physical Chemistry A 2013 117 (2), 378-392
  2. Mercury Oxidation via Chlorine, Bromine, and Iodine under Atmospheric Conditions: Thermochemistry and Kinetics, Itsaso Auzmendi-Murua, Álvaro Castillo, and Joseph W. Bozzelli, The Journal of Physical Chemistry A 2014 118 (16), 2959-2975
  3. Thermochemical Properties and Bond Dissociation Enthalpies of 3- to 5-Member Ring Cyclic Ether Hydroperoxides, Alcohols, and Peroxy Radicals: Cyclic Ether Radical + 3O2 Reaction Thermochemistry, Itsaso Auzmendi-Murua and Joseph W. Bozzelli. The Journal of Physical Chemistry A 2014 118 (17), 3147-3167
  4. Thermochemistry and Bond Dissociation Energies of Ketones, Jason M. Hudzik and Joseph W. Bozzelli The Journal of Physical Chemistry A 2012 116 (23), 5707-5722
  5. Thermochemical Properties and Bond Dissociation Energies of C3–C5 Cycloalkyl Hydroperoxides and Peroxy Radicals: Cycloalkyl Radical + 3O2 Reaction Thermochemistry, Itsaso Auzmendi-Murua and Joseph W. Bozzelli, The Journal of Physical Chemistry A 2012 116 (28), 7550-7563.
  6. Di-hydrogen Catalysis: A Degradation Mechanism for N2-Fixation Intermediates, Rubik Asatryan, Joseph W. Bozzelli, and Eli Ruckenstein, ,the Journal of Physical Chemistry A 2012 116 (47), 11618-11642.
  7. Reaction of the i-C4H5 (CH2CCHCH2) Radical with O2, Leonhard K. Rutz, Gabriel da Silva, Joseph W. Bozzelli, and Henning Bockhorn, The Journal of Physical Chemistry A 2011 115 (6), 1018-1026
  8. Thermochemistry and Reaction Paths in the Oxidation Reaction of Benzoyl Radical: C6H5C•(═O), Nadia Sebbar, Joseph W. Bozzelli, and Henning Bockhorn, The Journal of Physical Chemistry A 2011 115 (42), 11897-11914
  9. Structures, Internal Rotor Potentials, and Thermochemical Properties for a Series of Nitrocarbonyls, Nitroolefins, Corresponding Nitrites, and Their Carbon Centered Radicals, Suarwee Snitsiriwat, Rubik Asatryan, and Joseph W. Bozzelli, The Journal of Physical Chemistry A 2011 115 (47), 13921-13930
  10. Thermochemical Properties for Isooctane and Carbon Radicals: Computational Study, Suarwee Snitsiriwat and Joseph W. Bozzelli, The Journal of Physical Chemistry A 2013 117 (2), 421-429
  11. Thermochemistry, Reaction Paths, and Kinetics on the Secondary Isooctane Radical Reaction with 3O2, Auzmendi-Murua, Itsaso, Bozzelli, Joseph W., International Journal of Chemical Kinetics, Int. J. Chem. Kinet.46, 1097-4601, 2014,.
  12. Chemical activation reactions of cyclic alkanes and ethers and tricyclodecane ring-opened diradicals with O2: Thermochemistry, reaction paths, kinetics, and modeling, International Journal of Chemical Kinetics Auzmendi-Murua, Itsaso, Hudzik, Jason, Bozzelli, Joseph W., , Int. J. Chem. Kinet., 44, 1097-4601, http://dx.doi.org/10.1002/kin.20630, 10.1002/kin.20630, 2012.
  13. Chain Branching and Termination in the Low-Temperature Combustion of n-Alkanes: 2-Pentyl Radical + O2, Isomerization and Association of the Second O2, Rubik Asatryan, Joseph W. Bozzelli Journal of Physical Chemistry A 2010 114 (29), 7693-7708
  14. Thermochemical Properties of exo-Tricyclo[5.2.1.02,6]decane (JP-10 Jet Fuel) and Derived Tricyclodecyl Radicals, Jason M. Hudzik, Rubik Asatryan, Joseph W. Bozzelli, J. Phys Chem A 2010 114 (35), 9545-9553.
  15. Structure and Thermochemical Properties of 2-Methoxyfuran, 3-Methoxyfuran, and Their Carbon-Centered Radicals Using Computational Chemistry, Jason M. Hudzik, Joseph W. Bozzelli, Journal of Physical Chemistry A 2010 114 (30), 7984-7995.
  16. Quantum Chemical Study of the Acrolein (CH2CHCHO) + OH + O2 Reactions, Rubik Asatryan, Gabriel da Silva, Joseph W. Bozzelli, Journal of Physical Chemistry A 2010 114 (32), 8302-8311.
  17. Chain Branching and Termination in the Low-Temperature Combustion of n-Alkanes: 2-Pentyl Radical + O2, Isomerization and Association of the Second O2, Rubik Asatryan, Joseph W. Bozzelli, Journal Phys Chemistry A 2010 114 (29), 7693-7708.
  18. Formation and Decomposition of Chemically Activated and Stabilized Hydrazine, Rubik Asatryan, Joseph W. Bozzelli, Gabriel da Silva, Saartje Swinnen, Minh Tho Nguyen, Journal of Physical Chemistry A 2010 114 (21), 6235-6249.
  19. Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions, Gabriel da Silva, John A. Cole, Joseph W. Bozzelli, J. Phys Chem A 2010 114 (6), 2275-2283
  20. Thermochemical properties for n-propyl, iso-propyl, and tert-butyl nitroalkanes, alkyl nitrites, and
their carbon-centered radicals,Snitsiriwat, Suarwee, Asatryan, Rubik, Bozzelli, Joseph W., International Journal of Chemical Kinetics, Int. J. Chem. Kinet, 42, 1097-4601, http://dx.doi.org/10.1002/kin.20479,10.1002/kin.20479,181 199, 2010.
  1. Thermodynamic properties of the species resulting from the phenyl radical with O2 reaction system, Sebbar, Nadia, Bockhorn, Henning, Bozzelli, Joseph, International Journal of Chemical Kinetics, Int.
  2. J. Chem. Kinet., 40, 9, 1097-4601, http://dx.doi.org/10.1002/kin.20311, 10.1002/kin.20311, 583 604, 2008.
  3. “Thermochemical Properties of exo-Tricyclo[5.2.1.02,6]decane (JP-10 Jet Fuel) and Derived Tricyclodecyl Radicals -c” Jason Hudzik, Rubik Asatryan, and Joseph W. Bozzelli. The Journal of Physical Chemistry A 2011 115 (32), 9081-9081