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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
MAJOR AREAS OF RESEARCH
Monte Carlo and Molecular Dynamics Simulations
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.
RECENT PUBLICATIONS AND PRESENTATIONS
D. Smith, J. K. Shah and E. J. Maginn, “A molecular dynamics simulation study of the association of lidocainium docusate and its derivatives in aqueous solution”, submitted to Journal of Medicinal Chemistry, August 2014.
B. Yoo, J. K. Shah, Y. Zhu and E. J. Maginn, “Amphiphilic interactions of ionic liquids with lipid biomembranes: A molecular simulation study”, submitted to Soft Matter, July 2014.
E. D. Hazelbaker, S. Budhathoki, H. Wang, J. K. Shah, E. J. Maginn and S. Vasenkov, “Relationship between diffusion and chemical exchange in mixtures of carbon dioxide and an amine-functionalized ionic liquid by high field NMR and kinetic Monte Carlo simulations”, Journal of Physical Chemistry Letters, 5, 1766-1770 (2014).
J. K. Shah and E. J. Maginn, “Molecular simulation of ionic liquids: Where we are and the path forward”, in Ionic Liquids COILed for Action, Ken Seddon, Robin Rogers and Natalia Plechkova (eds), Wiley (2014).
P. Yee, J. K. Shah and E. J. Maginn, “State of hydrophobic and hydrophilic ionic liquids in aqueous solutions: Are the ions fully dissociated?”, Journal of Physical Chemistry B, 117, 12556-12566 (2013).
A. S. Paluch, C. A. Vitter, J. K. Shah and E. J. Maginn, “ A comparison of the solvation thermodynamics of amino acid analgoues in water, 1-octanol, and 1-n-alkyl-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids by molecular simulation”, Journal of Chemical Physics, 137, 184504 (2012).
E. D. Hazelbaker, S. Budhathoki, A. Kathiar, J. K. Shah, E. J. Maginn, S. Vasenkov, “Combined application of high-field diffusion NMR and molecular dynamics simulations to study dynamics in a mixture of carbon dioxide and an imidazolium-based ionic liquid”, Journal of Physical Chemistry B, 116, 9141 (2012).
J. K. Shah and E. J. Maginn, “A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules”, Journal of Chemical Physics, 135, 134121 (2011).
S. Merchant, J. K. Shah and D. Asthagiri, “Water coordination structure and the excess free energy of the liquid”, Journal of Chemical Physics, 134, 124514 (2011).
J. K. Shah and E. J. Maginn, “Molecular dynamics investigation of biomimetic ionic liquids”, Fluid Phase Equilibria, 294, 197-205 (2010).