Related papers: Molecular Dynamics Study of Self-Diffusion in Zr
The point defect thermodynamics in a general family of binary compounds, including B2 compounds as a specific representative, are classified by way of two non-trivial energy parameters. The scheme is applied to published ab initio defect…
First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta=1/16 and 1/2…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
The dynamics and chemistry of protostellar disks are likely to be intricately linked, with dynamical processes altering the chemical composition, and chemistry, in turn, controlling the ionization structure and hence the ability of the…
Calibration of the uncertain Arrhenius diffusion parameters for quantifying mixing rates in Zr-Al nanolaminate foils was performed in a Bayesian setting [Vohra et al., 2014]. The parameters were inferred in a low temperature regime…
The diffusion of particles trapped in long narrow channels occurs predominantly in one dimension. Here, molecular dynamics simulation is used to study the inertial dynamics of two-dimensional hard disks, confined to long, narrow,…
We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their…
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.…
The migration of point defects and formation of spin defects in 3C-SiC were investigated using molecular dynamics simulations, with migration barriers obtained from Nudged Elastic Band (NEB) calculations and finite temperature diffusivities…
We present an effective stochastic advection-diffusion-reaction (SADR) model that explains incomplete mixing typically observed in transport with bimolecular reactions. Unlike traditional advection-dispersion-reaction models, the SADR model…
The linear response description for impurity diffusion in a granular fluid undergoing homogeneous cooling is developed in the preceeding paper. The formally exact Einstein and Green-Kubo expressions for the self-diffusion coefficient are…
We propose a computational procedure for creating a stable equilibrium triple junction (TJ) with controlled grain misorientations. We apply this procedure to construct a TJ between a {\Sigma}5(210) grain boundary (GB) and two general…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
Yeh and Hummer's simplified estimation method has often been adopted to obtain diffusion coefficients for solute molecules using molecular dynamic simulation. However, the simplified formula is not necessarily valid when a small basic cell…
The experimental data in the literature for the hcp phase of the Mg-Al-Zn ternary system have been critically reviewed. Based on the concentration profiles from the literature, the diffusion coefficients have been re-extracted using the…
Recent experiments with rotational diffusion of a probe in a vibrated granular media revealed a rich scenario, ranging from the dilute gas to the dense liquid with cage effects and an unexpected superdiffusive behavior at large times. Here…
The mechanism of diffusion in supercooled liquids is investigated from the potential energy landscape point of view, with emphasis on the crossover from high- to low-T dynamics. Molecular dynamics simulations with a time dependent mapping…
We consider the lateral diffusion of a protein interacting with the curvature of the membrane. The interaction energy is minimized if the particle is at a membrane position with a certain curvature that agrees with the spontaneous curvature…
Convection is ubiquitous in stellar and planetary interiors where it likely plays an integral role in the generation of magnetic fields. As the interiors of these objects remain hidden from direct observation, numerical models of convection…
Grain boundary (GB) diffusion in polycrystalline materials is a physical phenomenon of great fundamental interest and practical significance. Although the accelerated ("short circuit") atomic transport along GBs has been known for decades,…