Computational Modeling and Simulations for Connecting Chemistry, Transport and Phase Transitions in nano-to-microscale
- Chemistry under Extreme Conditions
- First-principles kinetics of gas-phase and condensed-phases reactions
- Transition state theory and RRKM Rate Constants
- Reactive molecular dynamics
- Coarse-graining of reactive simulations
- Shock and Shear Flow in Solid and Liquids using MD Simulations
- Atomistic-to-continuum connection in reactive flow
- Electrochemical Reactions
- DFT calculation of surface chemical pathways under anodic and cathodic conditions
- MD simulation of transport near electrode surface
- Multiphysics model of electrochemical process
- Dissolution and passivation of oxide layers in implantable sensors
- Evolutionary Search of Phase diagram and Crystal Structures
- High-throughput DFT screening of formation enthalpy and electronic structure
- Compounds and crystal structure search
- Comparing results with Materials Genome databases
- Hierarchical theoretical methods for uncertainty quantification
- Catalysis and Energy Storage
- Hydrogen storage systems and catalytic cycles
- DFT screening of phases
- Nanoscale evolution of surface alloys and dealloying dynamics
- Design of Coatings and Fluids using Atomistic Simulations
- Molecular dynamics for anti-icing coatings
- Fluids for tribological applications
- Adhesive performance and debonding mechanisms
- Simulations of anti-corrosion smart coataings and additives
