Tuning Nanoparticles and Mesoporous Materials Using Simulated Acoustic Vibrations

Nanoparticles and mesoporous materials are commonly used in chemistry for catalysis, nano-medicine and photo-catalysis. These structures, specifically CeO2 and TiO2 excel at donating oxy-gen atoms, which is why they're commonly used in catalysis. Monitoring the rate at which these particles vibrate is quite difficult, although it can be seen and tested via simulation. Simulating en-ergy via irradiation allows the particle to vibrate, which emits a frequency, similar to how we hear sound. This frequency can be thought of as an acoustic wave, where one atom in the nanoparticle hits another creating a wave of energy giving off differing frequencies. These frequencies can then be used to describe the nanoparticle or mesoporous material via Fourier transform, the Fourier plot that has the most peaks shows more imperfections in the particle, which can be used to tune the particles or check to see if there are crystallographic defects which can then be changed or poten-tially modified. Smaller nanoparticles were seen to have a higher frequency; this shows it is easier to remove oxygen from smaller nanoparticles due to overall interactions between atoms, which could be due to weaker overall bonding, the displacement of bonds, coordination and surface bonding along the planes.