Related papers: Surface diffusion coefficients by thermodynamic in…
We study the non-Arrhenius behavior of surface diffusion near the second-order phase transition boundary of an adsorbate layer. In contrast to expectations based on macroscopic thermodynamic effects, we show that this behavior can be…
We present a position Langevin equation for overdamped particle motion on rough two-dimensional surfaces. A Brownian Dynamics algorithm is suggested to evolve this equation numerically, allowing for the prediction of effective (projected)…
Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes depend critically on temperature and gas pressure. To link…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
Within the model of self-consistent connection of quasi-Rayleigh wave with adsorbed atoms, a method of constructing a new class of radiometric sensors of the temperature and concentration of adsorbed atoms on the surface acoustic waves is…
Flame propagation through a non-volatile solid-fuel suspension is studied using a simplified, time-dependent numerical model that considers the influence of both diffusional and kinetic rates on the particle combustion process. It is…
A quantum Markovian activated atom-surface diffusion model with interacting adsorbates is proposed for the intermediate scattering function, which is shown to be complex-valued and factorizable into a classical-like and a quantum-mechanical…
Relating thermodynamic and kinetic properties is a conceptual challenge with many practical benefits. Here, based on first principles, we derive a rigorous inequality relating the entropy and the dynamic propagator of particle…
In this work, a new algorithm is proposed to compute single particle (infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics simulations through the estimation of the thermophoretic force that applies on a solute…
We consider the propagation of a flame front in a solid medium with a periodic structure. The model is governed by a free boundary system for the pair" temperature-front. "The front's normal velocity depends on the temperature via a…
Theoretical continuum models that describe the formation of patterns on surfaces of targets undergoing ion-beam sputtering, are based on Sigmund's formula, which describes the spatial distribution of the energy deposited by the ion. For…
In these proceedings, we compute the heavy quark momentum diffusion coefficient using QCD effective kinetic theory for a plasma going through the bottom-up thermalization scenario until approximate hydrodynamization. This transport…
Particle diffusion in rotating drums is studied via computer simulations using a full 3-D model which does not involve any arbitrary input parameters. The diffusion coefficient for single-component systems agree qualitatively with previous…
A detailed description of the statistical distribution of thermal vacancies near the melting point is presented, using copper as an example. As the temperature is increased, the average number of thermal vacancies generated by atoms…
Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 11 to 6, in qualitative agreement with…
A non-equilibrium thermodynamics model able to analyze the combined effect of diffusion and adsorption in porous materials is proposed. The model considers the coupled dynamics of the diffusive phase, described by a diffusion type equation,…
This work presents a general thermodynamic approach to describe particle diffusion on a lattice, a model used to study transport processes in solids and on surfaces. By treating each lattice site as an open thermodynamic system, the effects…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
We present a study of static and frequency-dependent diffusion with anisotropic thermally activated transition rates in a two-dimensional bond percolation system. The approach accounts for temperature effects on diffusion coefficients in…