Group Members
Advisor
Postdoctoral Fellows
Ph.D. Students
Former Members
- Jun He
- Fatemeh Sepehr
- Dongsheng Wu
- Brad Habenicht
- Veena Krishnan
- Min Qi
- Milan Kumar
- Vincent Hall
- Chen Wang
- Hongjuan
Zhu
- Jeffrey
Clark
Dr. Stephen J. Paddison
Professor
During the past decade his research work has been primarily
concerning with obtaining fundamental molecular-level understanding
of proton conduction in polymer electrolyte membranes (PEMs)
commonly employed in low temperature (< 120 °C) fuel cells
through both ab initio and statistical mechanical based theoretical
modeling and high frequency dielectric spectroscopy characterization
experiments. He continues to employ a number of methodologies
including high level (DFT) electronic structure calculations, ab
initio molecular dynamics (AIMD), classical molecular dynamics,
quantum mechanics/molecular mechanics (QM/MM) and equilibrium and
nonequilibrium statistical mechanics. Current collaboration include
the group of Klaus-Dieter Kreuer at the Max Planck Institute für
Festkörperforschung in Stuttgart, the group of James A. Elliott at
the University of Cambridge, and most recently Mark E. Tuckerman at
New York University. Email
Dr. Hongjuan Zhu
Post-Doctoral
Researcher
Hongjuan graduated from the University of Calgary in Canada in 2008
and obtained PhD degree under the supervision of Dr. Tom Ziegler.
Previously employed at Queen’s University in Canada as a
postdoctoral fellow under the supervision of Dr. Nick Mosey.
Research expertise is catalyst optimization for heterogeneous and
homogeneous catalytic reactions. Email
Dr. Jun He
Post-Doctoral
Researcher
Jun He received his Ph.D. in computational materials science from
the University of Florida in 2006. He uses density functional theory
and ab initio molecular dynamics to investigate the transport of
lithium and sodium ions in polyethylene oxide (PEO) electrolytes for
fuel cell application.Email
Chen Wang
Ph.D.
Student
Chen received his B.S. in materials science at the Nanjing
University of Technology. He obtained a Master's degree in materials
science at the University of Alabama, Huntsville. His current work
involves using ab initio electronic structure calculations to
investigate sulfonated poly(phenylene) ionomers for application as
fuel cell membranes. He is also using electron microscopic imaging
and analysis based on X-Ray Energy Dispersive Spectroscopy (EDS) and
Electron Energy Loss Spectroscopy (EELS) to validate membrane
morphologies obtained from DPD and/or CGMD simulations. Email
Jeffrey Clark
Ph.D.
Student
Jeffrey received his BS degree in Chemical Engineering at the
University of Tennessee, Knoxville in 2009. He is currently pursuing
a PhD in Chemical and Biomolecular Engineering at UTK where he is an
IGERT fellow in Sustainable Technology through Advanced
Interdisciplinary Research (STAIR). His research involves using ab
initio quantum chemical calculation to explore proton dissociation
and transfer in proton exchange membranes for fuel cell application.
Email
Ming Qi
Ph.D.
Student
Ming received his BS in Chemical Engineering at Dalian University of
Technology at 2009 and than at UTK to pursue his PhD of Chemical
Engineering. He is now doing dielectric spectroscopy with Veena to
study the proton transport inside the membrane and also designing a
new type of Li-air battery with Prof. Zawodzinski. Email
Fatemeh Sepehr
Ph.D.
Student
Fatemeh has recieved her BS in Polymer engineering at Amirkabir
University of Technology in 2008. She has pursued her study to a
Master of Science in the same field and university, while she has
got her second Bachelor in Mechanical engineering in 2010. During
these years, her research was mainly focused on Polymer Rheology and
Computational Fluid Dynamics (CFD). She joined the group in the
spring of 2012 as a PhD in Chemical Engineering. One of her
objectives is to get an insight into the field of computational
chemistry and its implementation in rational design of electrolytes
for energy storage and conversion systems. Email
Dr. Dongsheng Wu
Post-Doctoral
Researcher
Dongsheng Wu got his PhD from Fujian Institute of Research on the
Structure of Matter, Chinese Academy of Sciences in 2004. He joined
the group as a postdoctoral researcher in 2007. During his
postdoctoral research, he has implemented dissipative particle
dynamics (DPD) simulations on the hydrated morphologies of fuel cell
membranes including Nafion, 3M and short-side-chain (SSC)
perfluorosulfonic acid (PFSA) membranes. The effect of equivalent
weight (EW), molecular weight and hydration level on the
morphologies have been studied and compared for those membranes.
Currently he is carrying out more detailed study of the morphologies
with coarse-grained molecular dynamics simulations. Dr. Wu is also
administrating the high-performance-computing (HPC) cluster in the
group. Email
Dr. Brad Habenicht
Post-Doctoral
Researcher
Brad received his BS in chemistry at Virginia Tech in 2002 and his
PhD in computational chemistry from the University of Washington in
2008. He uses ab initio molecular dynamics to investigate proton
dissociation and transport in confined, hydrophobic environments. He
is also investigating lithium ion transport in poly(ethylene oxide)
electrolyes. Brad is the webmaster for the group. Email
Dr. Veena Krishnan
Post-Doctoral
Researcher
Veena received her BS in Metallurgy at College of Engineering,
University of Pune, India and her PhD in Materials Science and
Engineering at Rutgers University in 2003. She uses cryo scanning
transmission electron microscopes (cryo STEM) and electron energy
loss spectroscopy (EELS) to investigate the microstructure of
perfluorosulfonic acid ionomers like Nafion in its native and
hydrated state. She also investigates the proton transport and
conductivity of hydrated ionomers using high frequency dielectric
spectroscopy and impedance spectroscopy. Veena is collaborating with
Dr. Duscher. Email
Dr. Hongjun Liu
Post-Doctoral
Researcher
Dr. Liu received his Ph.D. in Chemical Engineering from Columbia University.
He currently uses the classical Molecular dynamics simulations to investigate
the ionic conductivity and morphology of polymerized ionic liquids
for electrochemical applications.
Email
Milan Kumar
Ph.D.
Student
Milan received him B.Tech-M.Tech dual degree in Chemical Engineering
at IIT (Indian Institute of Technology), Kanpur in 2006. He did his
research work related to the process intensification for absorption
and distillation processes. He started his PhD at UTK in 2007. He is
working on the degradation mechanism of PFSA membranes used in a PEM
fuel cell. He uses Gaussion 03 and 09 suits of program for ab initio
calculation to understand the degradation mechanism. He is also
working on the modeling of the proton transport through the
membrane-ionomer interface. He is efficient on the software related
to chemical process design such as ASPEN and HYSIS. Email
Xubo Luo
Ph.D.
Student
Xubo received his B.Eng and M.S. degrees in chemical engineering from Tianjin University, China.
He started his PhD at UTK in fall 2015. His research includes the DPD simulations of the polymers for anion exchange membranes.
He is also working on the quantum chemistry simulations of the electrolyte materials for magnesium batteries.
Email
Zhenghao Zhu
Ph.D.
Student
Zhenghao received his B.S. and M.S. degrees in Chemical Engineering from East China University of Science and Technology. During his master studies, his research mainly focused on investigating thermodynamic properties of polymer solutions based on COSMO-SAC Model and Lattice Model, which indicated significant guidance in the preparation of membranes. Before he joined the Ph.D. program at UTK in Fall, 2017, he worked as an engineer dealing with wastewater treatment in Shanghai Sep-Bio Engineering Co., LTD. Currently, he applies theoretical and computational methods to study proton dissociation, transport and conductivity in proton exchange membranes (PEM).
Email
Vincent Hall
M.Sc.
Student
Vincent recently joined the group in the spring of 2011, after
graduating from the University of Arkansas His research initiative
is the development of large scale energy storage technology, with
emphasis on redox flow batteries. Modeling and simulation for the
design and improvement of permselective membranes, electrode
efficiency, and electrolyte properties for flow battery operation
will be pursued. His interest also includes process control and
instrumentation to optimize flow and power components in the
electrochemical cell. Email