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The presence of dynamical heterogeneities, i.e. nanometer-scale regions containing molecules rearranging cooperatively at very different rates compared to the bulk, is increasingly being recognized as crucial in our understanding of the…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
The present-day nanodevice dimensions continuously shrink, with the aim to prolong Moore's law. As downsizing meticulously persists, undesirable dynamic defects, which cause low-frequency noise and structural instability, play detrimental…
Quantum-mechanical molecular-dynamics simulations are carried out to explore possible precursor states of nano-polycrystalline diamond, a novel ultra-hard material produced directly from graphite. Large-scale simulation with 10^5 atoms is…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
High biocompatibility, variable size ranging from ~ 5 nm, stable luminescence from its color centers and simple carbon chemistry for biomolecule grafting make nanodiamond (ND) particles an attractive alternative to molecular dyes for…
Nano structures, namely, nano rings and nanoparticles, comprising two dimensional, crystalline gold atomic discs were produced on a sapphire substrate. Nano rings revealed several remarkable properties, namely, an apparent spatial…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
A kinetic Monte Carlo approach is applied to study physical mechanisms responsible for the breakup of nanowires with the diamond cubic crystal structure into a chain of nanoparticles discovered in preceding experiments on Silicon nanowires.…
The inherently weak nonlinear optical response of bulk materials remains a fundamental limitation in advancing photonic technologies. Nanophotonics addresses this challenge by tailoring the size and morphology of nanostructures to…
Tribological properties of materials play an important role in engineering applications. Up to now, a number of experimental studies have identified correlations between tribological parameters and the mechanical response. Using molecular…
Gold-Silver (Au-Ag) core-shell nanostructures are gaining importance in stretchable electronics where high tensile and fatigue resistance is of paramount importance. This work proposes the parameterization of a modified embedded atomic…
Electro-hydrodynamic phenomena in liquid crystals constitute an old but still very active research area. The reason is that these phenomena play the key role in various applications of liquid crystals and due to the general interest of…
Stabilizing gold nanoparticles with tunable surface composition via reactive metal support interactions under ambient conditions remains a significant challenge. We discovered that a reactive glass metal interaction (RGMI) under ambient…
We report, through experimental observations and computer simulations, that atomic lattice interlocking can determine whether an object rolls or slides on a surface. We have quantitatively manipulated carbon nanotubes (CNTs) on a variety of…
The remaining dynamical degrees of freedom of molecular fluids confined into capillaries of nano to sub-nanometer diameter are of fundamental relevance for future developments in the field of nanofluidics. These properties cannot be simply…
Nanoporous metals allow for tailoring composition and surface-to-volume ratio, both aspects critical for applications in catalysis. Here, Ag70Au30 (2 at. %) films with a face-centered cubic structure were deposited at 400{\deg}C, either…
Transmission electron microscopy (TEM) study on morphological changes in gold nanostructures deposited on Si (100) upon annealing under different vacuum conditions has been reported. Au thin films of thickness ~2.0 nm were deposited under…
Using molecular dynamics simulations, we study the impact of physisorbing adsorbates on the structural and mechanical evolution of gold nanowires (AuNWs) undergoing elongation. We used various adsorbate models in our simulations, with each…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…