Jindal Shah, Ph.D.
Associate Professor
Education
Ph.D., Chemical Engineering
University of Notre Dame, 2005
M.S., Environmental Engineering
University of Cincinnati, 1999
B.Tech., Chemical Engineering
Indian Institute of Technology, Bombay, 1996
Professional Experience
Professional Honors and Affiliations
Major Areas of Interest
Monte Carlo and Molecular Dynamics Simulations
Phase Equilibria
Ionic liquids
Dye-sensitized solar cells
Recent Research Activities
Dr. Shah’s research interest is in the application of molecular simulation methodologies such as Monte Carlo and molecular dynamics to understand molecular level interactions that give rise to phenomena observed at macroscopic level. Our work also focuses on applying the atomistic simulation tools to predict thermodynamic and transport properties of novel materials related to energy and environment.
Rational Design of Novel Biodegradable Ionic Liquids
Of particular interest are the novel solvents known as ionic liquids (ILs) that have
gained widespread attention in last 15 years or so. ILs are composed entirely of ions
and many ILs can be designed to be liquid over a large range of temperatures and pressures.
Properties such as negligible vapor pressure, low flammability, large electrochemical
window and our ability to design ILs with properties suitable for a given chemical
process make ILs very attractive candidates as solvents in chemical processes.
Thus far the design of IL has been motivated by their physical, chemical and biological properties. The research in Dr. Shah’s lab will focus on designing ILs that are biodegradable yet possessing requisite properties for their use in chemical processes. To this end, Dr. Shah’s research group is engaged in employing atomistic simulations to understand molecular level mechanism of biodegradation of ILs.
Improving Solar Cell Efficiency of Dye-Sensitized Solar Cells
Dye-sensitized solar cells (DSSC) present a promising technology to harvest solar
energy for electricity generation. One of the barriers in widespread adoption of DSSCs
is that the overall efficiencies of these devices are low – the record efficiency
of DSSC achieved so far is ~14% which is almost half of the record efficiency obtained
with inorganic solar cell. One of the research objectives in Dr. Shah’s laboratory
is to gain fundamental insight into the molecular level interactions that are responsible
for the device efficiency in an effort to rationally design novel dye molecules.
Development of Open Source Monte Carlo Molecular Modeling Software
Dr. Shah has been developing an open-source Monte Carlo molecular modeling package
Cassandra in collaboration with Prof. Edward J. Maginn (www.nd.edu/~ed) at the University of Notre Dame. A number of statistical mechanics ensembles and
novel Monte Carlo algorithms for predicting thermodynamic and transport properties
of complex molecules will be integrated into the package.