Related papers: Study of Oxygen Diffusion and Clustering in Silico…
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
The diffusive motion of a colloidal particle trapped inside a small cavity filled with fluid is reduced by hydrodynamic interactions with the confining walls. In this work, we study these wall effects on a spherical particle entrapped in a…
This paper offers a study of oxygen dissolution into a solid, and its consequences on the mechanical behaviour of the material. In fact, mechanical strains strongly influence the oxidation processes and may be, in some materials,…
Deposits of dipolar particles are investigated by means of extensive Monte Carlo simulations. We found that the effect of the interactions is described by an initial, non-universal, scaling regime characterized by orientationally ordered…
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provides model systems where tunneling can be studied under…
Extensive numerical simulation are reported for the structure and dynamics of large clusters on metal(100) surfaces. Different types of perimeter hopping processes makes center-of-mass of the cluster to follow a a random walk trajectory.…
Recent cutting-edge experiments have provided {\it in situ} structure characterization and measurements of the pressure ($P$), density ($\bar{\rho}$) and temperature ($T$) of shock compressed silicon in the 100 GPa range of pressures and…
We calculated the influence of surface tension on the barriers of oxygen ionic conductivity in nanograin ceramics. Activation energy of oxygen ions diffusion via oxygen vacancies which were considered as the dilatational centers was…
The optical properties of clusters with metallic spherical particles embedded in an insulating matrix are studied. A theoretical approach is proposed for the calculation of the macroscopic dielectric response for a collection of spheres at…
We present a simple model to describe the lowest-subbands surface scattering in locally oxidized silicon nanowires grown in the [110] direction. To this end, we employ an atomistically scaled effective mass model projected from a…
Results from a large set of hydrodynamical SPH simulations of galaxy clusters in a flat LCDM cosmology are used to investigate the metal enrichment and heating of the ICM. The physical modeling of the gas includes radiative cooling, star…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
Aims: We systematically explore a plausible subset of the parameter space involving effective temperatures and metallicities of the ionizing stellar sources, the effects of the hardening of their radiation by surrounding leaky HII regions…
Excitons in a complex organic molecular crystal were studied by inelastic x-ray scattering (IXS) for the first time. The dynamic dielectric response function is measured over a large momentum transfer region, from which an exciton…
We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under dynamic changes. The slow changes under thermal equilibrium are provided in a companion, Part I…
The temperature dependence of the real and imaginary parts of magnetic susceptibility of YBa2Cu3O7-{\delta} superconducting thin films were researched at the electron irradiation with the energy of 2{\cdot}10<4> eV in the magnetic field of…
Influence of surrounding matter on the properties of clusters is considered by an approach combining the methods of statistical and quantum mechanics. A cluster is treated as a bound N-particle system and surrounding matter as thermostat.…
Experiment, theory, and simulation are employed to understand the dispersion of colloidal particles in a periodic array of oscillating harmonic traps generated by optical tweezers. In the presence of trap oscillation, a non-monotonic and…
We investigate the phenomenon of turbulent thermal diffusion of inertial solid particles in laboratory experiments with convective turbulence forced by one or two oscillating grids in the air. Turbulent thermal diffusion causes a…
The function of many membrane-enclosed intracellular structures relies on release of diffusing particles that exit through narrow pores or channels in the membrane. The rate of release varies with pore size, density, and length of the…