Related papers: Early steps in the formation of the interface betw…
Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…
We present the first ab initio molecular dynamics study of collisions between metal-oxide clusters and surfaces. The resulting trajectories reveal that the internal degrees of freedom of the cluster play a defining role in collision…
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
Understanding the physical and chemical mechanisms occurring during the forming process and operation of an organic resistive memory device is a major issue for better performances. Various mechanisms were suggested in vertically stacked…
Globular Clusters (GCs) are generally treated as natural validators of simple stellar population (SSP) models. However, there are still some differences between real GCs and SSPs. In this work we use a direct $N$-body simulation code {\hf…
An overarching computational framework unifying several optical theories to describe the temporal evolution of gold nanoparticles (GNPs) during a seeded growth process is presented. To achieve this, we used the inexpensive and widely…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
In this paper, we present a simple and robust numerical method able to predict, with high accuracy, the photo-thermal effects occurring for a gold nanoparticles arrangement under externally applied strain. The physical system is numerically…
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…
Except serving as an excellent gift on proper occasions, gold finds applications in life sciences, particularly in diagnostics and therapeutics. These applications were made possible by gold nanoparticles, which differ drastically from…
We have developed models of metallic alloy glass forming ability based on newly computationally accessible features obtained from molecular dynamics simulations. In this work we showed that it is possible to increase the predictive value of…
Under various conditions of the growth process, when the presumably unconventional superconductor Sr$_2$RuO$_4$ (SRO) contains micro-inclusions of Ru metal, the superconducting critical temperature increases significantly. An STEM study…
This paper is devoted to present the results of creation of gold nanoparticles on titanium surface. We focused on the problem how to create gold nanoparticles on the titanium surface with defined particle size and distribution, which could…
A phase-field formulation is introduced to simulate quantitatively microstructural pattern formation in alloys. The thin-interface limit of this formulation yields a much less stringent restriction on the choice of interface thickness than…
Applying ac voltages, we trapped gold nanoparticles between microfabricated electrodes under well-defined conditions. We demonstrate that the nanoparticles can be controllably fused together to form homogeneous gold nanowires with…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
We used nonequilibrium molecular dynamics simulations to study the shear deformation of metallic composites composed of alternating layers of Cu and Au. Our simulations reveal the formation of "vortices" or "swirls" if the bimaterial…
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…