Related papers: Molecular Dynamics Study of Self-Diffusion in Zr
Deposition of smaller granular particles on a larger nucleus particle has been simulated in two-dimension using molecular dynamics method. Variation of sequences of velocity of deposited particles is conducted and reported in this work. The…
Implantation and diffusion of Zn dopant into bulk InP:S were performed. Zn concentration profiles were investigated by secondary ion mass spectrometry and capacitance-voltage method. We find that thermodynamic conditions of annealing…
First principles density functional theory (DFT) investigation of native interstitials and the associated self-diffusion mechanisms in {\alpha}-Cr2O3 reveals that interstitials are more mobile than vacancies of corresponding species. Cr…
Hot accretion flows contain collisionless plasmas that are believed to be capable of accelerating particles to very high energies, as a result of turbulence generated by the magnetorotational instability (MRI). We conduct unstratified…
Diffusion in coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants $D$ from molecular dynamics simulations. We find that $D$ for coulomb crystals with relatively soft-core $1/r$…
We study two types of intrinsic uncertainties, statistical errors and system size effects, in estimating shear viscosity via equilibrium molecular dynamics simulations and compare them with the corresponding uncertainties in evaluating the…
In this work, we present an extensive computational study on the Ziff-Gulari-Barshad (ZGB) model extended in order to include the spatial diffusion of oxygen atoms and carbon monoxide molecules, both adsorbed on the surface. In our…
The diffusion of a pulse of small grains in an horizontal rotating drum is studied through discrete elements methods simulations. We present a theoretical analysis of the diffusion process in a one-dimensional confined space in order to…
Using discrete element methods, we study numerically the dynamics of the size segregation process of binary particle mixtures in three-dimensional rotating drums, operated in the continuous flow regime. Particle rotations are included and…
Lattice Boltzmann models provide better understanding with mesoscopic eyesight on multi-component diffusion than macroscopic models. Based on the kinetic theory and starting from the He-Luo model, the state-of-the-art multi-component…
We report a molecular dynamics study of crystallization in highly asymmetric binary hard-sphere mixtures, in which the large spheres can form a crystal phase while the small ones remain disordered during the crystallization process of the…
For high- pressure nucleation experiments in upward diffusion cloud chamber, there is the great deviation of predictions of classical nucleation theory from experimental results; the discrepancy is more than 10 orders of magnitude of…
Although an intimate relation between entropy and diffusion has been advocated for many years and even seems to have been verified in theory and experiments, a quantitatively reliable study, and any derivation of an algebraic relation…
The self-diffusion phenomenon in a two-dimensional dusty plasma at extremely strong (effective) magnetic fields is studied experimentally and by means of molecular dynamics simulations. In the experiment the high magnetic field is…
There are indications of formation of a thermalized medium in high multiplicity pp collisions at LHC energy. It is possible that such a medium may reach high enough energy density/temperature so that a transient stage of quark-gluon plasma,…
Mathematical models describing the spatial spreading and invasion of populations of biological cells are often developed in a continuum modelling framework using reaction-diffusion equations. While continuum models based on linear diffusion…
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the Effective Potential Theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
We study segregation of a binary mixture of similarly charged particles under shear using particle-based simulations. We simulate particle dynamics using a discrete-element model including electrostatic interactions and find that particles…
The diffusivity of tagged particles is demonstrated to be heterogeneous on time scales comparable to or less than the structural relaxation time %taking place at the interparticle distance in a highly supercooled liquid via 3D molecular…