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We investigate interfacial properties between two highly incompatible polymers of different stiffness. The extensive Monte Carlo simulations of the binary polymer melt yield detailed interfacial profiles and the interfacial tension via an…
A scale bridging strategy based in molecular statics and molecular dynamics simulations in combination with transition state theory has been developed to determine the flow stress of Al-Cu alloy containing Guinier-Preston zones. The…
A mixture of spin-polarized light and heavy fermionic atoms on a finite size 2D optical lattice is considered at various temperatures and values of the coupling between the two atomic species. In the case, where the heavy atoms are immobile…
Selective adsorption in a two-dimensional model of a binary hard-disk mixture on patterned adhesive surfaces is studied using grand canonical Monte Carlo simulations. The two species have equal diameters and equal bulk chemical potentials,…
Integral equation theory calculations within the mean spherical approximation (MSA) and grand canonical Monte Carlo (MC) simulations are employed to study the phase behaviour of a symmetrical binary fluid mixture in the presence of a field…
Using atomistic Monte Carlo simulations, we investigated the impact of the interface on the structural properties of iron and copper (Fe/Cu) magnetic multilayers grown by Vorono\"i diagram. Interest in magnetic multilayers has recently…
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…
We use Monte Carlo and molecular dynamics simulations to study phase behavior and transport properties in a symmetric binary fluid where particles interact via Lennard-Jones potential. Our results for the critical behavior of collective…
Mechanical properties of engineering alloys are strongly correlated to their microstructural length scale. Diffusive insta- bilities of the Mullins-Sekerka type is one of the principal mechanisms through which the scale of the…
The challenge of increasing copper (Cu) resistivity with diminishing Cu interconnect dimensions in complementary metal-oxide-semiconductor (CMOS) transistors, along with the imperative for efficient electron transport paths to fulfill…
Many features of granular media can be modelled as a fluid of hard spheres with {\em inelastic} collisions. Under rapid flow conditions, the macroscopic behavior of grains can be described through hydrodynamic equations. At low-density, a…
Transport properties of asymmetric molecular structure are studied within the kinetic equation approach, taking into consideration the electron interaction in the self-consistent manner (SCF procedure). The device is made of a molecule…
The effect of different move sets on the folding kinetics of the Monte Carlo simulations is analysed based on the conformation-network and the temperature-dependent folding kinetics. A new scheme of implementing Metropolis algorithm is…
Monte-Carlo nuclear reaction and transport codes are widely used to devise accelerator-based nuclear physics experiments; at the same time, many experiments are performed to validate the Monte-Carlo codes, which can be used for the design…
An amorphous Ti50Ni25Cu25 alloy was produced by 19 h of mechanical alloying. Anomalous wide angle x-ray scattering data were collected at six energies and six total scattering factors were obtained. By considering the data collected at two…
Dynamic Monte Carlo simulations are used to study coupled transport (co-transport) through sub-nanometer-diameter pores. In this classic Hodgkin-Keynes mechanism, an ion species uses the large flux of an abundant ion species to move against…
This article reviews the basic computational techniques for carrying out multi-scale simulations using statistical methods, with the focus on simulations of epitaxial growth. First, the statistical-physics background behind Monte Carlo…
In plasma edge simulations, the behavior of neutral particles is often described by a Boltzmann--BGK equation. Solving this kinetic equation and estimating the moments of its solution are essential tasks, typically carried out using Monte…
This paper presents a class of one-dimensional cellular automata (CA) models on traffic flows, featuring nonlocal look-ahead interactions. We develop kinetic Monte Carlo (KMC) algorithms to simulate the dynamics. The standard KMC method can…
The microscopic theory of atomic diffusion kinetics is used for f.c.c. substitutional solid solutions. Within this approach, the short-range order relaxation is due to the atomic migration. Experimental data on the time dependence of…