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We explore the influence of the nanoporous structure on the thermal relaxation of electrons and holes excited by ultrashort laser pulses ($\sim 7$ fs) in thin gold films. Plasmon decay into hot electron-hole pairs results in the generation…
The phonon thermal contribution to the melting temperature of nano-particles is inspected. The discrete summation of phonon states and its corresponding integration form as an approximation for a nano-particle or for a bulk system have been…
Understanding and mastering the mechanical properties of metallic nanoparticles is crucial for their use in a wide range of applications. In this context, we use atomic-scale (Molecular Dynamics) and continuous (Finite Elements)…
We theoretically investigate the interaction between a single molecule and a metallic nanoparticle. We develop a general quantum mechanical description for the calculation of the enhancement of radiative and non-radiative decay channels for…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Low temperature magnetic properties were investigated on the gold nano particles (GNP) with an average size of 11.5 nm, assembled with molecules of ruthenium complex (Ru0) and phenylboronic acid (B0) by the proton nuclear resonance (1H-NMR)…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
Fiber-reinforced composites (FRC) provide structural systems with unique features that appeal to various civilian and military sectors. Often, one needs to modulate the temperature field to achieve the intended functionalities (e.g.,…
The magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics (SD) simulations coupled to molecular dynamics (MD-SD), using a distance-dependent exchange interaction.…
We self-consistently derive a formalism that couples a Phase Field Crystal (PFC) density field to thermal transport. It yields a theory for non-uniform transient temperature and density evolution, and includes local latent heat release…
We develop a combined theoretical and experimental method for estimating the amount of heating that occurs in metallic nanoparticles that are being imaged in an electron microscope. We model the thermal transport between the nanoparticle…
Thermal conduction force plays a crucial role in manipulating the local thermal conductivity of crystals. However, due to the diffusive nature of thermal conduction, investigating the force effect is challenging. Recently, researchers have…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…
Phase-separated magnetic fluids provide a very strong magnetic response ($\mu>25$) in a liquid state material. Even small fields can cause a notable material response, but this depends on its properties, which are often difficult to…
The effect of temperature on two-dimensional plasmons in large-area AlGaN/GaN plasmonic crystals was studied experimentally. With the temperature increase the resonant plasmon frequency redshifts due to the strong temperature dependence of…
We present thermodynamic relationships between the free energy of the phase-field crystal (PFC) model and thermodynamic state variables for bulk phases under hydrostatic pressure. This relationship is derived based on the thermodynamic…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Experiments on the temperature and time dependence of the response function and the field cooled magnetisation of a Cu(Mn) spin glass at temperatures below the zero field spin glass temperature are used to explore the non-equilibrium nature…
Our group has recently developed a finite element model of a nanoparticle-mediated optical breakdown phenomena. Previously, this model was used to analyze the role of the nanoparticle morphology and the wavelength dependence of a…