Prof. Pabitra Choudhury

Pabitra Choudhury
1205 Sean Street
Socorro, NM 87801
Email: [email protected]; Ph. 412-953-0845 (C), 575-835-5966 (O)
Professional Preparation:

University of South Florida, Chemical Engineering, Ph.D., 2009

University of South Florida, Chemical Engineering, M.S., 2008

Indian Institute of Technology, Chemical Engineering, M.Tech., 2002

Indian Institute of Technology, Chemical Engineering, B.Tech., 1999
Professional Appointments:

Assistant Professor, Department of Chemical Engineering, New Mexico Institute of Mining
and Technology, Socorro, NM (8/2012 to present).

Postdoctoral Research Associate, Department of Chemical and Petroleum Engineering,
University of Pittsburgh, Pittsburgh, PA (01/2010 to 8/2012).

Research Assistant, Department of Chemical and Biomedical Engineering, University of
South Florida, Tampa, FL (1/2006 to 12/2009).

Lecturer, Department of Chemical Engineering, Madhav Institute of Technology & Science,
Gwalior, India (04/2002 to 08/2005).
Research Interests:

Computational modeling and simulations of advanced materials and processes to
understand the relevant physics and chemistry; including but not limited to provide deeper
understanding of nanoscale structures and functionalities of the new materials to control
their properties at the atomistic level, thus interpret experimental observations, understand
the mechanisms, and guide the development of new materials and experiments to address
some key problems related to energy, environment and advanced electronics.
Research Experience:
Assistant Professor, New Mexico Institute of Mining and Technology
1

Modulation of Fermi level of Metal phthalocyanine (MPc) deposited on a nonreactive
substrates (e.g., HOPG and Au(111)) via adsorption of oxidative analytes on the surfaces for
sensing applications.

Design of Flexible, Mechanically Robust and Electrolyte Free Sub-nanometer Scale Solar
Energy Conversion Materials.

Phthalocyanine/2D solid state heterostructure materials for electronic device applications.

Elucidate the fundamental insights of hetero-metallic catalyst nanoparticles to improve the
reactivity of alcohol dehydrogenation reaction.
Post-doctoral research associate, University of Pittsburgh

Designing of novel anhydrous proton transport membranes based on functionalized
graphene for energy applications
 Understanding of proton transport mechanism at the atomistic level
 Calculation of transport, kinetic and thermodynamics properties of these membranes

Designing of advanced sorbent materials (alkali-doped SWNT/HOPG) with enhanced
sorption capability and chemical reactivity for chemical agents and toxic industrial
compounds
 Understanding of fundamental mechanism of artificial defects creation via ion
bombardment on the graphite surface, and also growth, stability and reactivity of alkali
metal clusters preferentially nucleate on those defect sites
 Fundamental understanding of the alkali metal intercalation into HOPG galleries
through the artificially created defect sites
 Identification of detailed reaction mechanisms of toxic carbon—chlorine bond scission
and also determination of low-energy reaction channels for chloroalkanes dissociation
on the lithiated SWNT and HOPG surfaces
 Prediction of reaction kinetics data at the experimental conditions and developing
micro-kinetic model for the chloromethane dissociation reaction on both lithiated SWNT
and HOPG surfaces
Graduate research assistant, University of South Florida (2006-2009)
2

Development of reversible hydrogen storage material at low temperature based on both
experimental and theoretical approach
 Predicted material crystal structure and stability, electronic properties, thermo physical
properties and analyzed the chemical bonding of the solid state materials using ab initio
density functional theory calculations
 Predicted reaction dehydrogenation mechanisms of nanocatalyst doped / undoped
complex materials
 Developed the mechano-chemical synthesis procedure for the preparation of
borohydrides / nanocatalyst doped complex composite hydrides
 Developed a purification process to extract impurities under nitrogen / vacuum Schlenk
manifold technique using dry non-polar solvents
 Investigated the reaction pathway schemes for nanocatalyst doping and studied the
effects of nanocatalytic doping on reaction activation energy of the dehydrogenation
reaction of complex hydrides
 Studied the effects of nanocatalyst doping on the reversible dehydrogenation and/or
rehydrogenation characteristics
Awards and Honors:

XSEDE (sponsored by NSF) and CNM (ANL) Grant of more than 3.5 million hours of
supercomputer time

Best research assistant (RA) award, Dept. of Chem. & Biomed. Eng., University of South
Florida

Distinguished graduate achievement award, University of South Florida

Graduate Aptitude Test in Engineering (GATE) scholarship, Govt. of India

National Talent Scholarship, Govt. of India
Teaching Experience:
Assistant Professor, New Mexico Institute of Mining and Technology

Tenure track Assistant Professor in the Chemical Engineering Department and teaching
courses: Engineering Thermodynamics; Heat and Mass Transfer; Nanosystems Modeling.
3
Teaching Assistant, University of South Florida

Modeling and Analysis Engineering Systems, and Transport Phenomena: Graded home
work, prepared answer solutions and assisted students individually for help on home work
and projects.
Lecturer, Madhav Institute of Technology & Science, Gwalior, India (2002-2005)

Tenured lecturer in the Chemical Engineering Department and taught Fluid Particle
Mechanics, Chemical Engineering Thermodynamics, Heat Transfer, Chemical Reaction
Engineering, Computer Aided Design of Heat Transfer Equipments, and Process Dynamics &
Control courses.
Laboratory Instructor, Madhav Institute of Technology & Science, Gwalior, India

Fluid Particle and Fluid Mechanics Laboratory

Heat Transfer Laboratory

Chemical Reaction Engineering Laboratory

Process Dynamics and Control Laboratory
Professional Skills:
Computer: FORTRAN, C and C++ programming languages; Shell, Python and Perl scripts
languages; Windows, Unix and Linux operating systems; COMSOL (finite element method), Mat
Lab, Octave, VASP & CPMD (density functional theory), LAMMPS (molecular dynamics), and
TAMKin (thermodynamic and kinetic analysis) packages
Experiments: X-ray Powder Diffraction; Scanning Electron Microscopy (SEM); Energy Dispersive
X-ray Spectroscopy (EDS); IR Spectroscopy; Sputtering; Differential Scanning Calorimetry (DSC);
Thermal Gravimetric Analysis (TGA); Pressure Concentration Temperature (PCT); Gas
Chromatography (GC); Temperature Program Desorption (TPD); Schlenk Manifold Apparatus
Selected Publications:
Peer Reviewed Journal Articles
4

Mandeltort, L.; Choudhury, P.; Johnson, J. K. and Yates, J. T. Jr. “Methyl Radical Reactivity on
the Basal Plane of Graphite” J. Phys. Chem. C 116, 18347−18357 (2012).

Mandeltort, L.; Choudhury, P.; Johnson, J. K. and Yates, J. T. Jr. “Reaction of the Basal Plane
of Graphite with the Methyl Radical” J. Phys. Chem. Lett. 3, 1680−1683 (2012).

Büttner, M.; Choudhury, P.; Johnson, J. K. and Yates, J. T. Jr., “Vacancy Clusters as Entry
Ports for Cesium Intercalation in Graphite.” Carbon 49, 3937 (2011).

Choudhury, P. and Johnson, J. K., “Methyl Chloride Reactions on Lithiated Carbon
Nanotubes: Lithium as Both Reactant and Catalyst.” J. Phys. Chem. C 115, 11694 (2011).

Mandeltort, L.; Büttner, M.; Yates, J. T. Jr.; Choudhury, P.; Xiao, L. and Johnson, J. K.,
“Carbon-Chlorine Bond Scission in Li-Doped Single-Walled Carbon Nanotubes—Reaction of
CH3Cl and Lithium.” J. Phys. Chem. C 114 17148 (2010).

Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E., “First Principles Study to Identify
the Reversible Reaction Step of a Multinary Hydrogen Storage "Li-Mg-B-N-H" System.” Int.
J. Hydrogen Energy 35 9002 (2010).

Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E., “Manganese Borohydride as a
Hydrogen Storage Candidate: First-principles Crystal Structure and Thermodynamics.” J.
Phys. Chem. C 113, 13416 (2009).

Choudhury, P.; Srinivasan, S.; Bhethanabotla, V. R.; Goswami, Y.; McGrath, K. and
Stefanakos, E., “Nanocatalyzed Li-Mn-B-H System as a New Hydrogen Storage Candidate.”
Int. J. Hydrogen Energy 34, 6325 (2009).

Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E., “Identification of a New Stable
Phase for High Capacity Hydrogen Storage Material Zn(BH4)2 From Density Functional
Theory and Lattice Dynamics.” Phys. Rev. B 77, 134302 (2008).

Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E., “Ni Induced Destabilization
Dynamics of Crystalline Zinc Borohydride.” Appl. Phys. Lett. 92, 134101 (2008).
Abstracts (in print or/and accepted), technical presentations and invited talk

Park, J. H.; Royer, J. E.; Chagarov, E.; Kaufman-Osborn, T.; Edmonds, M.; Kent, T.; Lee, S.;
Trogler, W. C.; Choudhury, P. and Kummel, A. C. "Atomic Imaging of Chemical Sensing
5
Mechanisms on Copper Phthalocyanine on Au and HOPG Substrates." ICPP-8 2014, Istanbul,
Turkey. (Invited talk)

Choudhury, P, Park, J. H. and Kummel, A. C. "A Combined Theoretical and Experimental
Study of Modulation of the Fermi Level of MPc via NO adsorption" AIChE Annual Meeting
2013, San Francisco, CA.

Choudhury, P.; Al-saidi, W. A. and Johnson, J. K., “Facile Anhydrous Proton Transport on
Hydroxyl Functionalized Graphene” AIChE Annual Meeting 2013, San Francisco, CA.

Choudhury, P.; Johnson, J. K.; Mandeltort, L. and Yates, J. T. Jr.," Chemical Reaction of •CH3
with the Basal Plane of Graphite" AIChE Annual Meeting 2012, Pittsburgh, PA.

Choudhury, P. and Johnson, J. K., “Hydroxyl Functionalized Graphene: A Promising
Anhydrous Proton Exchange Membrane.” AIChE Annual Meeting 2012, Pittsburgh, PA.

Choudhury, P. and Johnson, J. K., “Proton Transport Across a Hydroxyl Functionalized
Graphene Membrane.” AIChE Annual Meeting 2011, Minneapolis, MN.

Choudhury, P.; Johnson, J. K.; Mandeltort, L.; Büttner, M. and Yates, J. T. Jr., “Design of
Advanced Sorbent Materials with Enhanced Sorption Capability and Chemical Reactivity.”
Adsorption at the Nanoscale: A New Frontier in Fundamental Science and Applications 2011,
Columbia, MO.

Johnson, J. K.; Chen, D. and Choudhury, P., “Functionalized Nanoporous Sorbents: From
Entrance Effects to Reactive Centers.” Adsorption at the Nanoscale: A New Frontier in
Fundamental Science and Applications 2011, Columbia, MO.

Choudhury, P. and Johnson, J. K., “Chloromethane Reactions (C—Cl Bond Scission) on
Lithiated Carbon Nanotubes: Lithium as Both Reactant and Catalyst.” PCCS Spring Meeting
2011, Pittsburgh, PA.

Choudhury, P. and Johnson, J. K., “Capturing Toxic Chemicals at Low Concentrations Using
Lithiated SWNT: A Combined Experimental and Theoretical Study.” AIChE Annual Meeting
2010, Salt lake city, Utah.

Choudhury, P. “Capturing toxic chemicals at low concentrations using lithiated SWNT: A
combined experimental and theoretical study”. PA-OH-WV Simulators Meeting, 2010,
Pittsburgh, PA.
6

Shankar, C.; Kumar, P.; Choudhury, P. and Johnson, J. K., “Modeling Adsorption and
Transport in Nanotubes with Realistic Defects and Entrance Functional Groups.” AIChE
Annual Meeting 2010, Salt lake city, Utah.

Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E., “Borohydride for Reversible
Hydrogen Storage.” MRS Meeting 2009, Boston, MA.

Choudhury, P.; Srinivasan, S.; Bhethanabotla, V. R. and Stefanakos, E., “LiMn(BH4)3 for Onboard Hydrogen Storage.” AIChE Annual Meeting 2009, Nashville, TN.

Choudhury, P.; Balakrishnan, N; Bhethanabotla, V. R. and Stefanakos, E., “Complex
Borohydride for Reversible Hydrogen Storage.” AIChE Annual Meeting 2009, Nashville, TN.

Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E., “Dehydrogenation Thermodynamics
of Hydrogen Storage Material Manganese Borohydride: First-Principles Study.” AIChE
Annual Meeting 2008, Philadelphia, PA.

Choudhury, P.; Srinivasan, S.; Bhethanabotla, V. R. and Stefanakos, E., “New Material Li-MnB-H System as Hydrogen Storage Candidate.” AIChE Annual Meeting 2008, Philadelphia, PA.

Balakrishnan, N; Choudhury, P.; Bhethanabotla, V. R. and Joseph, B., Density Functional
Theory Studies on a Reversible Hydrogen Storage "Li-Mg-B-N-H" system. AIChE Annual
Meeting 2008, Philadelphia, PA.

Choudhury, P.; Srinivasan, S.; Bhethanabotla, V. R. and Stefanakos, E., “Transition Metal
Complex Hydrides for Vehicular Application.” FLAVS Meeting 2008, Orlando, FL.

Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E., “Ab-initio Calculations for Ni
Additives in Zn(BH4)2.” AIChE Annual Meeting 2007, Salt lake city, Utah.

Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E., “Thermodynamic Stability of
Hydrogen Storage Material Zn(BH4)2: First Principles Study.” AIChE Annual Meeting 2007,
Salt lake city, Utah.

Choudhury, P.; Srinivasan, S.; Bhethanabotla, V. R. and Stefanakos, E., “Synthesis and
Characterization of Pure Zn(BH4)2 Single Crystal.” AIChE Annual Meeting 2007, Salt lake city,
Utah.
7

Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E., “Ab-initio Study of High Theoretical
Hydrogen Storage Capacity Material Zn(BH4)2.” Florida Annual Meeting and Exposition (FAME)
of the American Chemical Society 2007, Orlando, FL.
Publications Submitted and in Progress

Park, J. H.; Choudhury, P. and Kummel, A. C. "NO Adsorption on Copper Phthalocyanine
Functionalized Graphite " (submitted to J. Phys. Chem. C).

Choudhury, P.; Al-saidi, W. A. and Johnson, J. K., " Facile Anhydrous Proton Transport on
Hydroxyl Functionalized Graphene " (in progress).
Synergistic Activities


Advising undergraduate students and helping them in course selection as per their career
goal
Serving as a judge of New Mexico Science and Engineering Fair

Grand review panel member for FCT- The Portuguese Foundation for Science and
Technology, Chemistry and Chemical Engineering Division

Reviewer of journals (Industrial & Engineering Chemistry Research, Journal of Crystal
Growth and Design, Int. Journal of Hydrogen Energy, Physical Chemistry Chemical Physics,
ACS Sustainable Chemistry & Engineering)
Collaborators and Co-Editors
A. Kummel (UCSD), S. Fulerton (U. of Notre Dame), J. K. Johnson (U. Pittsburgh), M. Heagy
(NMT), S. K. R. S. Sankaranarayanan (ANL), J. T. Yates, Jr. (U. Virginia), W. Ai-Saidi (U.
Pittsburgh), V. R. Bhethanabotla (USF), E. Stefanakos (USF), S. Srinivasan (Tuskegee), and Y.
Goswami (USF).
Graduate and Postdoctoral Advisor/Supervising Professor
Ph.D. Supervisors: Prof. Venkat. R. Bhethanabotla and Prof. Elias Stefanakos (U. South Florida)
Postdoctoral Advisor: Prof. J. Karl Johnson (U. Pittsburgh)
Students Advising
Total Number of Graduate Students Advised: 1 (Daniel Leonard, MS)
8
Total Number of Under Graduate Students Advising: 2 (Joseph Alden, BS and Sean Mussell, BS)
9

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