相关论文: Surface diffusion coefficients by thermodynamic in…

Using Brownian molecular dynamics simulation, we study the surface dynamics near the reconstruction transition of W(100) via a model Hamiltonian. Results for the softening and broadening of the surface phonon spectrum near the transition…

An anisotropic random barrier model is presented, in which the transition probabilities in different directions have different probability density functions. At low temperatures, the anisotropic long--time diffusion coefficients, obtained…

Heat can generally transfer via thermal conduction, thermal radiation, and thermal convection. All the existing theories of transformation thermotics and optics can treat thermal conduction and thermal radiation, respectively.…

Molecular dynamics simulations of the interface structure in binary AgCu eutectic were performed by using the realistic EAM potential. In simulations, we examined such quantities as the time dependence of the total energy in the process of…

In this work we present a molecular dynamics simulation of a FFM experiment. The tip-sample interaction is studied by varying the normal force in the tip and the temperature of the surface. The friction force, cA, at zero load and the…

Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…

A non-equilibrium steady state can be characterized by a nonzero but stationary flux driven by a static external force. Under a weak external force, the drift velocity is difficult to detect because the drift motion is feeble and submerged…

We study the situation in which the distribution of temperature a body is due to its interaction with radiation. We consider the boundary value problem for the stationary radiative transfer equation under the assumption of the local…

The thermal and mechanical behaviors of powders are important for various additive manufacturing technologies. For powder bed fusion, capturing the temperature profile and the packing structure of the powders prior to melting is challenging…

We derive a distribution function for the position of a tagged active particle in a slowly varying in space external potential, in a system of interacting active particles. The tagged particle distribution has the form of the Boltzmann…

A particle with internal unobserved states diffusing in a force field will generally display effective advection-diffusion. The drift velocity is proportional to the mobility averaged over the internal states, or effective mobility, while…

Four results associated with the diffuse-interface model (DIM) for contact lines are reported in this paper. First, a boundary condition is derived, which states that the fluid near a solid wall must have a certain density $\rho_{0}$…

A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate…

We illustrate the analogue of the Unruh effect for a quantum system on the real line. Our derivation relies solely on basic elements of representation theory of the group of affine transformations without a notion of time or metric. Our…

The surface diffusion potential landscape plays an essential role in a number of physical and chemical processes such as self-assembly and catalysis. Diffusion energy barriers can be calculated theoretically for simple systems, but there is…

Lying-standing transitions in the first molecular monolayer at organic-inorganic interfaces strongly influence interface dipoles, energy-level alignment, and growth modes, yet their collective kinetics remain difficult to predict. Here, we…

Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated…

The rate of melting of a solid and the rate of deformation of the resulting melt due to capillary forces are comparable in additive manufacturing applications. This dynamic structural change of a melting solid is extremely challenging to…

We describe a fluctuating surface-current formulation of radiative heat transfer, applicable to arbitrary geometries, that directly exploits standard, efficient, and sophisticated techniques from the boundary-element method. We validate as…

Diffusion of atoms and molecules is a key process for the chemical evolution in the star forming regions of the interstellar medium. Accurate data on the mobility of many important interstellar species is however often not available and…