My primary research interests focus on the modeling and simulation of materials using classical molecular dynamics (MD) and Density Functional Theory (DFT) techniques for various applications related to energy and the environment. I also incorporate machine learning techniques to enhance the efficiency and accuracy of materials predictions, enabling faster discovery and optimization of materials properties. My specific research interests are detailed below:
Computational design and prediction of novel materials for rechargeable batteries, bio- and gas sensing, heterogeneous catalysis, and electronic device applications
Heterogeneous catalysis for alkane activation on mixed metal oxides and perovskites
Structure-property analysis, phase transformations, electronic, mechanical, and diffusion analysis in 2D materials and high entropy alloys
Fundamental physical and chemical property studies of pristine and defective two-dimensional (2D) materials, functional materials, and van der Waals heterostructures
Interatomic potential development for classical MD simulations
Machine learning approaches for materials discovery and property prediction using data from high-throughput simulations and experiments
1. Materials for renewable energy application: One of the biggest challenges of this century is the energy challenge, developing cleaner and sustainable energy. Over the past few years, the search for alternative and environmentally friendly energy sources such as solar cells, wind power, hydroelectric power, etc. have been intensively explored. 2D materials "beyond graphene" draw much attention for the application of Lithium-ion battery (LIB) anode materials because of its high storage capacity, good conductivity, a low diffusion energy barrier for metal ions and a little structural change when metal atoms are adsorbed. My research focused on the renewable energy application of various pristine and defective 2D materials by utilizing molecular dynamics and density functional theory simulations.
2. Bio and Gas sensing in 2D Materials: 2D Materials have some superior properties to their bulk counterparts including excellent physicochemical properties and high surface reactivity. Understanding how the architecture of a layered material affects its properties is crucial for pursuing commercially viable products. Understanding the interactions between toxic gas molecules (CO2, NO2, SO2, CO, NO, NO2, NH3, N2O) and biomolecules (glucose, Ribonucleic acids (RNA), dopamine) and 2D materials and nanostructures is key for their use in sensing applications.
3. Design of Novel 2D materials: Discovery of graphene and its astonishing properties have given birth to a new class of materials known as “2D materials”. Two-dimensional materials are substances with a thickness of a few nanometres or less. Motivated by the success of graphene, alternative layered and non-layered 2D materials have become the focus of intense research due to their unique physical and chemical properties. My research is focused on the design of new 2D materials for numerous applications.
4. Structural, Electronic and Mechanical properties of 2D materials: An understanding of the temperature-dependent physical properties of materials is a prerequisite for advanced device-fabrication technology. The information about the electronic and mechanical stability of materials could be highly useful for the design of integrated electronic devices, batteries, and aerospace components.
5. Solid-state batteries and ionic liquid electrolytes:
A multidisciplinary approach to solving the complex problems related to solid-state batteries and ionic liquids (IL) electrolytes, which are presently considered among the most attractive materials for the development of advanced and safer lithium-ion batteries (LIBs).