Alejandro Prada

Atomistic simulations have been conducted to study the thermal response of FeCuCrCoNi high entropy alloy nanoparticles as a function of size.

The morphological changes induced in metal nanoparticles by the interaction with laser pulses have an important impact on their optical response. In this work, by means of an atomistic model, we have studied the formation of cavities in spherical silver nanoparticles embedded in amorphous silica using one or more femtosecond laser pulses. The model allows us to identify the different processes that lead to cavity formation and how they affect the variation of the aspect ratio, i.e., the relationship between the size of the cavity and that of the metallic sphere. The model is used to explain experiments revealing the conditions necessary to produce hollow metal nanoparticles. New information on hollow nanoparticle formation both in single shot and multiple shot regimes is reported. The atomistic model in combination with an optical model constitutes a tool to tune the properties of hollow nanoparticles, as shown in this paper. This way, we can achieve a fine control over the aspect ratio and, thus, about the localized surface plasmon resonance of the hollow nanoparticles.

In this contribution, we present a study of the mechanical properties of porous nanoshells measured with a nanoindentation technique. Porous nanoshells with hollow designs can present attractive mechanical properties, as observed in hollow nanoshells, but coupled with the unique mechanical behavior of porous materials. Porous nanoshells display mechanical properties that are dependent on shell porosity. Our results show that, under smaller porosity values, deformation is closely related to the one observed for polycrystalline and single-crystalline nanoshells involving dislocation activity. When porosity in the nanoparticle is increased, plastic deformation was mediated by grain boundary sliding instead of dislocation activity. Additionally, porosity suppresses dislocation activity and decreases nanoparticle strength, but allows for significant strain hardening under strains as high as 0.4. On the other hand, Young’s modulus decreases with the increase in nanoshell porosity, in agreement with the established theories of porous materials. However, we found no quantitative agreement between conventional models applied to obtain the Young’s modulus of porous materials.

Climate change is leading us to search for new materials that allow a more sustainable environmental situation in the long term. Poly(lactic acid) (PLA) has been proposed as a substitute for traditional plastics due to its high biodegradability. Various components have been added to improve their mechanical, thermal, and barrier properties. The modification of the PLA barrier properties by introducing nanoparticles with different shapes is an important aspect to control the molecular diffusion of oxygen and other gas compounds. In this work, we have described changes in oxygen diffusion by introducing nanoparticles of different shapes through molecular dynamics simulations. Our model illustrates that the existence of curved surfaces and the deposition of PLA around them by short chains generate small holes where oxygen accumulates, forming clusters and reducing their mobility. From the several considered shapes, the sphere is the most suitable structure to improve the barrier properties of the PLA.

Metallic hollow nanoparticles exhibit interesting optical properties that can be controlled by geometrical parameters. Irradiation with femtosecond laser pulses has emerged recently as a valuable tool for reshaping and size modification of plasmonic metal nanoparticles, thereby enabling the synthesis of nanostructures with unique morphologies. In this Letter, we use classical molecular dynamics simulations to investigate the solid-to-hollow conversion of gold nanoparticles upon femtosecond laser irradiation. Here, we suggest an efficient method for producing hollow nanoparticles under certain specific conditions, namely that the particles should be heated to a maximum temperature between 2500 and 3500 K, followed by a fast quenching to room temperature, with cooling rates lower than 120 ps. Therefore, we describe the experimental conditions for efficiently producing hollow nanoparticles, opening a broad range of possibilities for applications in key areas, such as energy storage and catalysis.