Research

Our research focuses on Electro-Chemo-Mechanics of materials for next-generation applications in energy storage, electronics, and multifunctional devices. The question driving our research concentrates on how the structure and chemistry of materials at the atomic/molecular level control their performance in practical applications. To address this, we employ various modeling and simulation methods ranging from Quantum Mechanical Methods (e.g., Density Functional Theory), Molecular Dynamics, Monte Carlo, Machine Learning, using massively parallel computing facilities.

Current Research

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 characterization:

* To study the effectiveness of graphene nanoparticles in drug delivery in biological system.

* Understanding the physiochemical interactions, bio-distribution 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.

Some selected Past Research

Electrochemistry of Energy Storage Materials