Molecular dynamics simulations of nanomaterials

Fundamentals of molecular dynamics for nanomaterial systems

Force field selection and validation for nanomaterial MD

Large-scale parallel MD simulations of nanostructures

MD studies of mechanical properties of nanomaterials

Thermal transport modeling in nanomaterials via MD

MD simulations of nanomaterial surface interactions

Reactive MD for chemical processes in nanomaterials

MD studies of nanomaterial phase transitions

Tribology and wear at nanomaterial interfaces via MD

Solvation and aggregation dynamics of nanoparticles

Defect dynamics and irradiation effects in MD simulations

MD-guided design of nanocomposite interfaces