Our current research interests are in the area of modeling of energy storage systems such as rechargeable batteries, mechanics and electronics of nanomaterials (e.g., graphene) and other two-dimensional materials such as Transition Metal Dichalcogenides (TMDs), modeling of imperfections in crystalline materials, and nanomaterials for biological problems.
Modeling of Energy Storage Systems:
Understanding and computational modeling of different phenomena in Lithium and other ion batteries (Sodium, Calcium): diffusion mechanism, interface fracture, phase-boundary motion, Solid-Electrolyte-Interface (SEI) formation. Two-dimensional nanomaterials such as graphene, Transition Metal Dichalcogenides (TMDs) e.g., MoS2, WS2 for high-capacity energy storage applications. The design of cost-effective, stable, environmentally benign NCA type cathode materials.
Mechanics and Electronics of Nanomaterials:
Fracture, Friction, Thermal characteristics of nanomaterials. Mechanics of heterostructures of nanomaterials. In-phase growth, Valleytronics of TMD materials. Computational design of antioxidant, defect-free TMD materials.
Modeling of Imperfections in Crystalline Materials:
Atomistic and molecular modeling of dislocation. Phase field modeling of grain-boundary, crystal growth problems.
Nanomaterials for Biological Problems:
Nanomaterials (e.g. graphene) for drug-delivery applications. The interface of nanomaterials with biological cells.
Nanoparticles in pathophysiological diseases and characterisation:
* To study the effectiveness of graphene nanoparticles in drug delivery in biological system
* Understanding the physiochemical interactions, biodistribution of nano particle in biological systems
* To study the role of graphene nanoparticles tagged with commercially available drugs for treatment of human pathophysiological diseases like arthritis, inflammation etc
