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In this paper a lattice model for diffusional transport of particles in the interphase cell nucleus is proposed. Dense networks of chromatin fibers are created by three different methods: randomly distributed, non-interconnected obstacles,…
The dynamics of desorption from a submonolayer of adsorbed atoms or ions are significantly influenced by the absence or presence of lateral diffusion of the adsorbed particles. When diffusion is present, the adsorbate configuration is…
We report a study of the phase behavior of multiple-occupancy crystals through simulation. We argue that in order to reproduce the equilibrium behavior of such crystals it is essential to treat the number of lattice sites as a constraining…
The lattice gas model for adsorption of alkaline elements on W(112) surface is studied by Monte Carlo simulations. The model includes dipole--dipole interaction as well as long-range indirect interaction. The numerical results show that…
The earlier-suggested master equation approach is used to develop the consistent statistical theory of diffusion in alloys using the five-frequency model of FCC alloys as an example. Expressions for the Onsager coefficients in terms of…
The diffusive exchange of 30 trace elements during the interaction of natural mafic and silicic alkaline melts was experimentally studied at conditions relevant to shallow magmatic systems. In detail, a set of 12 diffusion couple…
Using molecular dynamics simulations we investigate the finite-size dependence of the dynamical properties of a diatomic supercooled liquid. The simplicity of the molecule permits us to access the microsecond time scale. We find that the…
While kinetic Monte Carlo simulations can provide long-time simulations of the dynamics of physical and chemical systems, it is not yet possible in general to identify the inverse Monte Carlo attempt frequency with a physical timescale.…
This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface and interface applications. We will…
Accurate prediction of vacancy migration energy barriers, $\Delta E_a$, in multi-component alloys is extremely challenging yet critical for the development of diffusional transformation kinetics needed to model alloy behavior in many…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
MAX phases have attracted increased attention due to their unique combination of ceramic and metallic properties. Point-defects are known to play a vital role in the structural, electronic and transport properties of alloys in general and…
We present detailed evolutionary calculations focused on the evolution of intermediate mass stars with 3 Msun < M < 9 Msun of metallicity typical of the Large Magellanic Cloud (LMC), i.e. Z=0.008. We compare carefully the models calculated…
The earlier-developed ab initio model and the kinetic Monte Carlo method (KMCM) are used to simulate precipitation in a number of iron-copper alloys with different copper concentrations x and temperatures T. The same simulations are also…
Using a 2D lattice model, we conduct Monte Carlo simulations of micellar aggregation of linear-chain amphiphiles having two solvophilic head groups. In the context of this simple model, we quantify how the amphiphile architecture influences…
We investigate the mobility of structural defects, adatoms, and defect-adatom combinations in self-supporting graphene subjected to keV ion irradiation. In the first scenario, homogeneous irradiation using 20 keV Ar$^+$ ions at a dose of $3…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
To understand the mechanisms by which Fe and Cr additions increase the corrosion rate of irradiated Zr alloys, a combination of experimental (atom probe tomography, x-ray diffraction and thermoelectric power measurements) and modelling…
Manipulating point defects for tailored macroscopic properties remains a formidable challenge in materials science. This study demonstrates a proof-of-principle for a universal law involving element Mn, significantly enhancing vacancy…
Based on the parameters from published ab-inito theoretical and experimental studies, and combining Molecular Dynamics (MD) and kinetic Monte Carlo (KMC) simulations, a framework of multi-scale modeling is developed to investigate the…