Professor Joseph W. Bozzelli
New Jersey Institute of Technology
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![Bozzelli Group Spring 2014](image003.jpg)
Prof.
Joseph W. Bozzelli is a
Distinguished Professor of the Chemistry
and Environmental Science and the Otto York Department of Chemical, Biological
and Pharmaceutical Engineering 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 additivety. 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.
Recent Publications of the Joseph W.
Bozzelli Research Group
- 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
- 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
- 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
- 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
- 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.
- 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.
- 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
- 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
- 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
- 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
- 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,.
- 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.
- 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
- 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.
- 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.
- 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.
- 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.
- 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.
- 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
- 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.
- 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.
- J. Chem. Kinet., 40, 9, 1097-4601,
http://dx.doi.org/10.1002/kin.20311, 10.1002/kin.20311, 583 604, 2008.
- “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
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.