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

References:  Defective graphene as promising anode material for Na- and Ca-ion battery

Chemistry of Phase Boundary Motion

References: Atomistic Mechanisms of the Phase Boundary Evolution During Initial Lithiation into Crystalline Silicon

Nanotechnology for Medical Science

References: Aerosol Synthesis of Cargo-Filled Graphene Nanosacks

Electrical properties of crystalline materials

References:  Surface Terminated Germanene as Emerging Nanomaterials

Level-Set based damage model – Thick Level Set (TLS) Method (developed by Dr. Nicolas Moes)

References : Non-local Front Damage Model

Impact Mechanics of Aircraft Fan Blade

References: Extreme Loading of Aircraft Fan Blade

Homogenized characteristics of composites material made of fiber embedded in a matrix

References:  Homogenized characteristics of composites material made of fiber embedded in a matrix

Physics of Thin Film

References:  Wrinkling, Saddling and Wedging of Annular Bilayer

Physics of Fluid

References:  Numerical Simulations of an Airfoil in Turbulent Flow

Computational Physics

References: Molecular Simulation in Mechanics and Physics