Related papers: Atomic mechanisms of self-diffusion in amorphous s…
A new asymptotic theory is proposed for the peripheral sub- and above-barrier transfer $A$($x$, $y$)$B$ reaction within the three-body ($A$, $a$ and $y$) model, where $ x$= $y$ + $a$, $B$= $A$ + $a$ and $ a$ is a transferred particle. In…
We study the quantum diffusion in quasiperiodic tight-binding models in one, two, and three dimensions. First, we investigate a class of one-dimensional quasiperiodic chains, in which the atoms are coupled by weak and strong bonds aligned…
We develop a long-time moving window framework using Molecular Dynamics (MD) to model shock wave propagation through a one-dimensional chain of atoms. The domain is divided into a purely atomistic "window" region containing the shock wave…
It has been shown in experiments that self-climb of prismatic dislocation loops by pipe diffusion plays important roles in their dynamical behaviors, e.g., coarsening of prismatic loops upon annealing, as well as the physical and mechanical…
Catalytically active macromolecules are envisioned as key building blocks in development of artificial nanomotors. However, theory and experiments report conflicting findings regarding their dynamics. The lack of consensus is mostly caused…
The mean-squared displacement (MSD) is an averaged quantity widely used to assess anomalous diffusion. In many cases, such as molecular motors with finite processivity, dynamics of the system of interest produce trajectories of varying…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
Nuclear liquid-gas phase transitions are investigated in the framework of static antisymmetrized molecular dynamics (static AMD) model under either a constant volume or a constant pressure. A deuteron quadrupole momentum fluctuation…
The self-diffusion coefficient of a granular gas in the homogeneous cooling state is analyzed near the shearing instability. Using mode-coupling theory, it is shown that the coefficient diverges logarithmically as the instability is…
A consolidated mathematical formulation of the spherically symmetric mass-transfer problem is presented, with the quasi-stationary approximating equations derived from a perturbation point of view for the leading-order effect. For the…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
The behavior of a confined spherical symmetric anomalous fluid under high external pressure was studied with Molecular Dynamics simulations. The fluid is modeled by a ore-softened potential with two characteristic length scales, which in…
Major drawback of studying diffusion in multi-component systems is the lack of suitable techniques to estimate the diffusion parameters. In this study, a generalized treatment to determine the intrinsic diffusion coefficients in…
The dynamics of a coupled two-component nonequilibrium system is examined by means of continuum field theory representing the corresponding master equation. Particles of species A may perform hopping processes only when particles of…
Symmetric couplings among aggregates of $n$ chromophores increase the transfer rate of excitons by a factor $n^2$, a quantum mechanical phenomenon called "supertransfer." In this work we demonstrate how supertransfer effects induced by…
We study a system of interacting particles in a periodically moving external potential, within the simplest possible description of paradigmatic symmetric exclusion process on a ring. The model describes diffusion of hardcore particles…
It is widely accepted in the materials modeling community that defect-free realistic networks of amorphous silicon cannot be prepared by quenching from a molten state of silicon using classical or ab initio molecular-dynamics (MD)…
In this paper we use density-functional theory calculations to analyze both the stability and diffusion of Cu adatoms near and on the H-passivated Si(001) surface. Two different Cu sources are considered: depositing Cu from vacuum, and…
We propose a unified diffusion-mobility relation which quantifies both quantum and classical levels of understanding on electron dynamics in ordered and disordered materials. This attempt overcomes the inability of classical Einstein…
We discuss dynamical aspects of an asymmetric version of assisted diffusion of hard core particles on a ring studied by G. I. Menon {\it et al.} in J. Stat Phys. {\bf 86}, 1237 (1997). The asymmetry brings in phenomena like kinematic waves…