Catalysis

Ab initio molecular dynamics simulation technique is a promising tool to study various properties of vibrational spectra, X-ray spectra, free energy, entropy, etc. even at high temperatures. With the harmonic phonon model, all interatomic forces are treated as purely harmonic so that the equilibrium distance between atoms is independent of temperature.

Nanostructures (particularly with sizes below 10 nm) are inherently challenging to characterize on the atomic scale, due to broadening which occurs in diffraction-based characterization methods, and the high concentration of surface defects and energy-minimization effects. Characterization challenges compound when investigating nanoscale actinide oxides, such as uranium oxide, due to radioactive sample constraints and rich electronic structure which can potentially stabilize a wide range of crystallographic arrangements.