Related papers: Dynamics near the Surface Reconstruction of W(100)
The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from…
A high-fidelity simulation of the shock/transitional boundary layer interaction caused by a 15-degrees axisymmetrical compression ramp is performed at a freestream Mach number of 5 and a transitional Reynolds number. The inlet of the…
The collective structure of atomic nuclei intermediate between spherical and quadrupole deformed structure presents challenges to theoretical understanding. However, models have recently been proposed in terms of potentials which are soft…
${}^3$He beam spin-echo experiments have been used to study surface morphology, molecular and atomic surface diffusion, phonon dispersions, phason dispersions and phase transitions of ionic liquids. However, the interactions between…
Unlike equilibrium systems, active matter is not governed by the conventional laws of thermodynamics. Through a series of analytic calculations and Langevin dynamics simulations, we explore how systems cross over from equilibrium to active…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
Nonlinear stochastic differential equations generating signals with 1/f spectrum have been used so far to describe socio-economical systems. In this paper we consider the motion of a Brownian particle in an inhomogeneous environment such…
We study the dynamics of the contact between a pair of surfaces (with properties designed to mimic ruthenium) via molecular dynamics simulations. In particular, we study the contact between a ruthenium surface with a single nanoasperity and…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
The sublimation/deposition process at a solid sphere of argon into its vapor in the presence of helium as a background gas is modeled applying the linearized Boltzmann equation, in which the McCormack model is employed for the collisional…
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and…
The energy dependence of the spectral fluctuations in the interacting boson model (IBM) and its connections to the mean-field structures have been analyzed through adopting two statistical measures, the nearest neighbor level spacing…
We consider a model of active Brownian agents interacting via a harmonic attractive potential in a two-dimensional system in the presence of noise. By numerical simulations, we show that this model possesses a noise-induced transition…
We have performed molecular dynamic simulations of a Martensitic bcc->hcp transformation in a homogeneous system. The system evolves into three Martensitic variants, sharing a common nearest neighbor vector along a bcc <111> direction, plus…
The energy spectrum, spectral density and phase diagrams have been obtained for two-sublattice hard-core boson model in frames of random phase approximation approach. Reconstruction of boson spectrum at the change of temperature, chemical…
When a fluid surface adheres to a substrate, the location of the contact line adjusts in order to minimize the overall energy. This adhesion balance implies boundary conditions which depend on the characteristic surface deformation…
Using a Brownian dynamics simulation, we numerically studied the interaction of DNA with histone and proposed an octamer-rotation model to describe the process of nucleosome formation. Nucleosome disruption under stretching was also…
We study the stochastic dynamics of a two-level quantum system interacting with a stochastic magnetic field, and a single frequency electromagnetic field, with and without making the rotating wave approximation (RWA). The transformation to…
The dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…