Research

Developing frameworks to connect atomic-level insights with continuum-scale behavior in complex systems.

• Atomistic-to-continuum modeling of thermochemical and electrochemical systems
• Bridging methods: Density Functional Theory (DFT), Molecular Dynamics (MD), Classical Density Functional Theory (cDFT), and Dynamic Density Functional Theory (DDFT)
• Coupling thermodynamics, kinetics, and transport across scales
• Physics-Informed Neural Networks (PINNs) for solving multi-physics PDEs in non-equilibrium systems

Accelerating discovery and understanding using AI-driven techniques grounded in physical principles.

• Development of machine learning interatomic potentials (MLIPs)
• Development  Physics-informed neural networks (PINNs) for modeling coupled transport-reaction phenomena
• Active learning strategies for materials design in molten salt and SOECs environments
• Surrogate modeling for rapid screening of high-dimensional materials spaces

Mechanistic modeling of corrosion processes and material stability in harsh ionic environments.

• Modeling corrosion in molten chlorides and fluorides under operational conditions
• Predicting thermophysical properties, impurities impact, and interfacial reaction kinetics
• Designing and screening corrosion-resistant High-entropy alloys (HEAs) using DFT and ML
• PINNs for capturing reactive transport in corrosion layers and electrolyte interfaces

Integrating materials modeling with device-level performance to enhance efficiency and durability.

• Multi-physics modeling of electrochemical-thermal behavior in SOECs
• Predictive modeling of degradation pathways and microstructural evolution (Phase Field Model)
• Optimization of performance and lifetime under transient operating conditions
• PINNs for coupled electrochemical-mechanical modeling and impedance analysis

Advancing the theoretical foundations and applications of cDFT to model complex electrochemical environments at the nanoscale.

• Development of classical density functional theory (cDFT) for inhomogeneous ionic fluids and electrolyte mixtures
• Extension of cDFT to incorporate steric, electrostatic, and dispersion interactions relevant to confined and reactive interfaces
• Coupling cDFT with Poisson–Nernst–Planck and modified Poisson–Boltzmann models for electrochemical transport
• Integration of cDFT into dynamic formalisms (DDFT) for time-dependent interfacial phenomena and electrokinetic