Research
Below summarized are my current research projects. For more information, feel free to drop me a line.
Force-field development
Force fields are the functional relationship between potential energy and atomic positions which enable inexpensive evaluation of multidimensional potential energy surface (PES). Classical force fields have been used for more than two decades but they limitations in handling complex PES of high dimensional systems due to the ‘simple’ functional form, human expertise, prior knowledge of functional forms, and ad hoc fitting constants. Neural Network Potentials (NNP) have highly nonlinear functional form, making it general and flexible allowing a very accurate representation of reference data from electronic structure calculations. All types of atomic interactions can be described without bias at the same level of accuracy with lesser human expertise and higher opportunities of automation.
My work involves the development of classical reactive and non-reactive force fields for chemical reaction modeling, phonon transport simulations, etc. Recently, I have been involved in the development of E(3)-equivariant interatomic potentials for complex electrolyte-electrode systems.
Materials Design and Discovery
One major challenge impeding the technological advancements in myriad applications is the materials challenge. For example, in energy storage devices like rechargeable batteries and super-capacitors, there is a need for materials with simultaneously high energy and high power storage density. MXenes have shown tremendous potential in this regard. Since their initial discovery, many compositional and structural variations of the two-dimensional MXenes (Mn+1XnTx) have been proposed and synthesized. Each has distinct structural, electronic, and electrochemical properties. Here, instead of varying the “M” metal atom site as has mostly commonly been done, we study varying the “X” site atoms, substituting carbons for combinations of boron, carbon, and nitrogen.
Using high-throughput density functional theory (DFT) enabled by an efficient and reproducible workflow, we obtain and analyze stable structures and resultant electronic properties of all combinations of these elements including for all common terminations (“T”). My goal is to use this automated workflow to discover novel materials to advance a variety of technological applications.
Computational Spectroscopy
Spectroscopic techniques that non-invasively probe atomic/molecular systems to investigate their structure, properties, and dynamics are steadily growing. However, the accompanied growth in sophistication of these methods makes it challenging to interpret spectroscopic results without the help of computational chemistry. Computational spectroscopy, a derivative of quantum chemistry has the potential to provide predictions of spectroscopy, as well as in developing generalized benchmarked models and simulations for researchers with no access to expensive and sophisticated experimental tools.
My research is focused on computational characterization of nanosized systems which essentially are simulations of Wide angle X-ray Scattering (WAXS), Infrared (IR) Spectroscopy, X-ray absorption near edge structure (XANES), and scanning transmission electron microscopy (STEM) coupled with electron energy loss spectroscopy (EELS). I am looking to collaborate with experimentalists to explore deeper theoretical insights to their experimental data.