RESEARCH

Research Topics

Nuclear Materials

Nuclear Materials: Microstructure affects the thermal transport properties critical for nuclear fuel performance

Classical molecular dynamics simulations using serial and parallel HELL codes with empirical potentials

Solid Oxide Fuel Cells

Understand the structural and electronic changes during oxygen diffusion in solid oxide electrolytes

First principles density functional theory calculations and classical molecular dynamics simulations

Thermal Transport

When heat is transported by phonons in electric insulators and semiconductors, defects have a critical role on the thermal transport.

Molecular dynamic simulations usingphonon-scattering simulations model

Dielectric & Ferroelectric Materials

Thin film studies require a better understanding of substrate, surface and domain wall effects in ferroelectric properties

Classical molecular dynamics simulations using core-shell model

Tribology

Studying the properties of tribology is the study of friction, wear and lubrication of maerials

Classical molecular dynamics simulations using REBO and LJ potentials

Potential Development

The reliablity of molecular dynamics simulation results is depending on the inter- and intra- molecular or atomic potentials, the interactions between atoms or molecules.
Development of new empirical potentials.

Biomolecular Motor Proteins

Biotinylated microtubule filaments partially coated with streptavidin and gliding on surface-adhered kinesin motor proteins converge to form linear “nanowire” and circular “nanospool” structures.

Silicon

The purpose of this study is to understand of the mechanisms of regrowth in the amorphous material, and to determine why the presence of dopant atoms leads to faster recrystallization rates

HELL code is using with Tersoff potential for silicon