相关论文: Surface diffusion coefficients by thermodynamic in…

Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for…

For surface-mediated processes, such as on-surface synthesis, epitaxial growth and heterogeneous catalysis, a constant slope in the Arrhenius diagram of the corresponding rate of interest against inverse temperature, $\log R$ {\it vs}…

Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…

The friction coefficient of a particle can depend on its position as it does when the particle is near a wall. We formulate the dynamics of particles with such state-dependent friction coefficients in terms of a general Langevin equation…

In this paper, we consider a diffuse-interface gas-liquid two-phase flow model with inhomogeneous temperatures, in which we employ the Peng-Robinson equation of state and the temperature-dependent influence parameter instead of the van der…

The phenomenon of the glass transition is an unresolved problem of condensed matter physics. Its prominent feature, the super-Arrhenius temperature dependence of the transport coefficients remains a challenge to be described over the full…

The evolution of grain structures in materials is a complex and multiscale process that determines the material's final properties. Understanding the dynamics of grain growth is a key factor for controlling this process. We propose a…

One of the most fundamental quests in the physics of active matter concerns the existence of a comprehensive theory for its macroscopic properties, i.e. an ``active thermodynamics''. Here, we derive and experimentally verify key elements of…

We investigate the role of the form of the spatial diffusion coefficient in shock acceleration of fast particles. Referring to non-classical diffusion and using the results of numerical (hybrid) simulations tailored for the downstream shock…

Many important properties of granular fluids can be represented by a system of hard spheres with inelastic collisions. Traditional methods of nonequilibrium statistical mechanics are effective for analysis and description of the inelastic…

We extend an infrared-deformed soft-wall anti de-Sitter/QCD model at zero temperature to a model at finite temperature and perform hydrodynamics. To have the infalling boundary condition to make the hydrodynamic analysis possible, we treat…

Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…

Surface reconstructions of Au film on Pd(110) substrate are studied using a local Einstein approximation to quasiharmonic theory with the Sutton-Chen interatomic potential. Temperature dependent surface free energies for different coverages…

We present the results of a large scale molecular dynamics computer simulation in which we investigated the static and dynamic properties of a silica melt in the temperature range in which the viscosity of the system changes from O(10^-2)…

The diffusion of tungsten in {\alpha}-iron is important for the application of ferritic-iron alloys to thermal power plants. These data, over a wide temperature range across the Curie temperature, have been recently reported. We show that…

A complete thermodynamical analysis for a binary mixture of viscous Korteweg fluids with two velocities and two temperatures is developed. The constitutive functions are allowed to depend on the diffusion velocity and the specific internal…

In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…

While advances in computation are enabling finer grid resolutions in numerical weather prediction models, representing land-atmosphere exchange processes as a lower boundary condition remains a challenge. This partially results of the fact…

Recent experimental data on the diffusion coefficient of carbon in alpha-iron below liquid nitrogen temperature (LNT) question the classical approach to the observed temperature dependence. As the temperature is lowered below LNT, the…

The effective thermal diffusivity is evaluated for a two dimensional real solid and the real solid is modeled with periodic surface. The result contain the scale factor for the conformal transformation that flattens the surface. We find…