The research focus of our group 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, our research group is engaged in employing QM/MM calculations to understand molecular level mechanism of biodegradation of ILs.
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.
Currently, we are working to add the potential map to speed up calculations for adsorption calculations in confined geometries. Download the latest version of the code from https://cassandra.nd.edu/