Related papers: Data-driven simulation and characterisation of gol…
The melting temperature is important for materials design because of its relationship with thermal stability, synthesis, and processing conditions. Current empirical and computational melting point estimation techniques are limited in…
Molecular dynamics simulations show that gold clusters with about 600--3000 atoms crystallize into a Mackay icosahedron upon cooling from the liquid. A detailed surface analysis shows that the facets on the surface of the Mackay icosahedral…
The femtosecond evolution of the electronic temperature of laser-excited gold nanoparticles is measured, by means of ultrafast time-resolved photoemission spectroscopy induced by extreme-ultraviolet radiation pulses. The temperature of the…
Solid-state nanofoaming experiments are conducted on two PMMA grades of markedly different molecular weight using CO$_2$ as the blowing agent. The sensitivity of porosity to foaming time and foaming temperature is measured. Also, the…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
Surface structure affects the growth, shape and properties of nanoparticles. In wet chemical syntheses, metal additives and surfactants are used to modify surfaces and guide nanocrystal growth. To understand this process, it is critical to…
An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…
We review the development of ultrafast electron nanocrystallography as a method for investigating structural dynamics for nanoscale materials and interfaces. Its sensitivity and resolution are demonstrated in the studies of surface melting…
Machine learning algorithms have recently emerged as a tool to generate force fields which display accuracies approaching the ones of the ab-initio calculations they are trained on, but are much faster to compute. The enhanced computational…
We consider patchy gold nanoparticles decorated by liquid crystalline ligands. The cases of two, three, four and six symmetrically arranged patches of ligands are discussed, as well as the cases of their equatorial and uniform arrangement.…
The factors controlling the size and morphology of nanoparticles have so far been poorly understood. Data-driven techniques are an exciting avenue to explore this field through the identification of trends and correlations in data. However,…
DNA melting and hybridization is a fundamental biological process as well as a crucial step in many modern biotechnology applications. DNA confined on surfaces exhibits different behavior from that in free solutions. The system of…
Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling…
This study presents the results of atomistic structural characterisation of 3.7 nm diameter gold nanoparticles (NP) coated with polymer polyethylene glycol (PEG)-based ligands of different lengths (containing $2-14$ monomers) and solvated…
At the nanoscale, materials exhibit unique properties that differ greatly from those of the bulk state. In the case of Ag$_x$Pt$_{1-x}$ nanoalloys, we aimed to study the solid-liquid transition of nanoparticles of different sizes and…
We report a molecular dynamics simulation of melting of tungsten (W) nanoparticles. The modified embedded atom method (MEAM) interatomic potentials are used to describe the interaction between tungsten atoms. The melting temperature of…
The current miniaturization of electronic devices raises many questions about the properties of various materials at nanometre-scales. Recent molecular dynamics computer simulations have shown that small finite nanowires of gold exist as…
The ultrafast laser-induced solid-liquid phase transition in metals is still not clearly understood and its accurate quantitative description remains a challenge. Here we systematically investigated, both experimentally and theoretically,…
Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…
Characterizing the melting behaviour of monometallic nanoparticles is a great challenge from both the experimental and the theoretical point of view. To this end, we disclose a universal signature based on the cluster's pair distribution…