Related papers: Computer simulation study of nanoscale size parahy…
Recently-reported data suggest that bubble nucleation on surfaces with nano-sized features (cavities and posts) may occur close to the thermodynamic saturation temperature. However, according to the traditional theory of heterogeneous…
Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…
Ab initio molecular dynamics is used to study deformations of sodium clusters at temperatures $500\cdots 1100$ K. Open-shell Na$_{14}$ cluster has two shape isomers, prolate and oblate, in the liquid state. The deformation is stabilized by…
The low-temperature properties of one and two layers of parahydrogen adsorbed on graphite are investigated theoretically through Quantum Monte Carlo simulations. We adopt a microscopic model that explicitly includes the corrugation of the…
The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_142, whose atoms are distributed in two (surface and inner)…
The thermodynamic and structural properties of (NH$_4$Cl)$_n$ clusters, n=3-10 are studied. Using the method of simulated annealing, the geometries of several isomers for each cluster size are examined. Jump-walking Monte Carlo simulations…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
Measuring inelastic rates with partial wave resolution requires temperatures close to a Kelvin or below, even for the lightest molecule. In a recent experiment Perreault et al. [1] studied collisional relaxation of excited HD molecules in…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
(Abridged) We present a series of decaying turbulence simulations that represent a cluster-forming clump within a molecular cloud, investigating the role of magnetic fields on the formation of potential star-forming cores. We present an…
We have included the chemical rate network responsible for the formation of molecular Hydrogen in the N-body hydrodynamic code, Hydra, in order to study the formation of the first cosmological at redshifts between 10 and 50. We have tested…
We have performed a series of N-body/hydrodynamical (TreeSPH) simulations of clusters and groups of galaxies, selected from cosmological N-body simulations within a $\Lambda$CDM framework: these objects have been re-simulated at higher…
Quantum thermodynamics aims at extending standard thermodynamics and non-equilibrium statistical physics to systems with sizes well below the thermodynamic limit. A rapidly evolving research field, which promises to change our understanding…
Controlled assembly of single-crystal, colloidal maghemite nanoparticles is facilitated via a high-temperature polyol-based pathway. Structural characterization shows that size-tunable nanoclusters of 50 and 86 nm diameters (D), with high…
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…
Using quantum equations of motion for interacting bosons, stochastic molecular dynamics simulations with quantized momenta are performed for Lennard-Jones helium-4. The viscosity of the quantum liquid is significantly less than that of the…
Monodisperse ensembles of particles that have cluster crystalline phases at low temperatures can model a number of physical systems, such as vortices in type-1.5 superconductors, colloidal suspensions and cold atoms. In this work we study a…
There is accumulating evidence for the presence of complex molecules, including carbon-bearing and organic molecules, in the interstellar medium. Much of this evidence comes to us from studies of chemical composition, photo- and…
X-ray diffraction experiments show that solid 4He grown in aerogel is highly polycrystalline, with a hcp crystal structure (as in bulk) and a crystallite size of approximately 100 nm. In contrast to the expectation that the highly…
We perform three dimensional hydrodynamical simulations of a moving substructure in a cluster of galaxies. We investigate dynamical evolution of the intracluster medium (ICM) in and around the substructure moving radially in the larger…