相关论文: Surface diffusion coefficients by thermodynamic in…
The self-diffusion process in a dense liquid is influenced by collective particle movements. Extensive molecular dynamics simulations for liquid aluminium and rubidium evidence a crossover in the diffusion coefficient at about $1.4$ times…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
Motivated by an experimental interest we investigate by the means of atomistic Molecular Dynamics simulation the ability of density-independent, empiric density-dependent, and recently proposed embedded-atom force fields for liquid mercury…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
The celebrated Sutherland-Einstein relation for systems at thermal equilibrium states that spread of trajectories of Brownian particles is an increasing function of temperature. Here, we scrutinize diffusion of underdamped Brownian motion…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
We present a class of models that describe self diffusion on several fcc(001) metal substrates within a common framework. The models are found to apply well for Cu(001), Ag(001), Au(001), Ni(001) and Pd(001).For each of these metals the…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
The activated surface diffusion of interacting adsorbates is described in terms of the so-called interacting single adsorbate approximation, which is applied to the diffusion of Na atoms on Cu(001) for coverages up to 20% in quasielastic He…
We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…
When the variations of surface temperature are measured both spatially and temporally, analytical expressions that correctly account for multi-dimensional transient conduction can be applied. To enhance the accessibility of these accurate…
Neutralization probabilities are presented for hyperthermal energy Na+ ions scattered from a Cu(001) crystal as a function of surface temperature and scattered velocity. A large enhancement in neutralization is observed as the temperature…
In this paper thermal conductivity and thermal diffusivity of a two layer system is examined from the theoretical point of view. We use the one dimensional heat diffusion equation with the appropriate solution in each layer and boundary…
We study the steady state of a stochastic particle system on a two-dimensional lattice, with particle influx, diffusion and desorption, and the formation of a dimer when particles meet. Surface processes are thermally activated, with…
We analyse the impact of temperature on the diffusion coefficient of an inertial Brownian particle moving in a symmetric periodic potential and driven by a symmetric time-periodic force. Recent studies have revealed the low friction regime…
Diffusion in a multidimensional energy surface with minima and barriers is a problem of importance in statistical mechanics and also has wide applications, such as protein folding. To understand it in such a system, we carry out theory and…
Cu2Se and Cu2S are excellent model systems of superionic conductors with large diffusion coefficients that have been reported to exhibit different solid-liquid-like Cu-ion diffusion. In this paper, we clarify the atomic dynamics of these…
We showed that quantum mechanical superposition can sustain in the process of ion transfer in protein membrane for a substantial period, in spite of the presence of the interactions with environmental modes of molecular vibration. The…
The temperature-dependent diffusion coefficients of interstitial helium atom in $\alpha$-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion…
Consider the linear Boltzmann equation of radiative transfer in a half-space, with constant scattering coefficient $\sigma$. Assume that, on the boundary of the half-space, the radiation intensity satisfies the Lambert (i.e. diffuse)…