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We studied self-diffusion of small 2D Ni islands (consisting of up to 10 atoms) on Ni (111) surface using a self-learning kinetic Monte Carlo (SLKMC-II) method with an improved pattern-recognition scheme that allows inclusion of both fcc…
Large scale molecular dynamics and grand canonical Monte Carlo simulation techniques are used to study the behavior of the interdiffusion of a solvent into an entangled polymer matrix as the state of the polymer changes from a melt to a…
Grain boundary self-diffusion of $^{57}$Co, $^{51}$Cr, $^{59}$Fe and $^{54}$Mn in a coarse-grained, single-phase fcc CoCrFeMnNi high entropy alloy is measured in a wide temperature range of 643 to 1273~K in both C- and B-type kinetic…
We report on a comprehensive theory-simulation-experimental study of collective and self-diffusion in suspensions of charge-stabilized colloidal spheres. In simulation and theory, the spheres interact by a hard-core plus screened Coulomb…
Recently, the intrinsic sampling method has been developed in order to obtain, from molecular simulations, the intrinsic structure of the liquid-vapor interface that is presupposed in the classical capillary wave theory. Our purpose here is…
The need for improved engine efficiencies has motivated the development of high-pressure combustion systems, in which operating conditions achieve and exceed critical conditions. Associated with these conditions are strong variations in…
We have developed a microfluidic tool to measure the diffusion coefficient $D$ of solutes in an aqueous solution, by following the temporal relaxation of an initially steep concentration gradient in a microchannel. Our chip exploits…
We present inelastic neutron scattering measurements on liquid mercury at room temperature for wave numbers $q$ in the range 0.3 $< q <$ 7.0 \AA$^{-1}$. We find that the energy halfwidth of the incoherent part of the dynamic structure…
The hydrodynamics of the dense confining fuel shell is of great importance in defining the behaviour of the burning plasma and burn propagation regimes of inertial confinement fusion experiments. However, it is difficult to probe due to its…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The simulations are performed in slab-shaped boxes, where a cold…
This work investigates the impingement of a liquid microdroplet onto a glass substrate at different temperatures. A finite-element model is applied to simulate the transient fluid dynamics and heat transfer during the process. Results for…
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…
Diffusion of ions due to temperature gradients (known as thermal diffusion) in charged nanochannels is of interest in several engineering fields, including energy recovery and environmental protection. This paper presents a fundamental…
The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from…
We have used kinetic Monte Carlo (kMC) simulations of a lattice gas to study front fluctuations in the spreading of a non-volatile liquid droplet onto a solid substrate. Our results are consistent with a diffusive growth law for the radius…
Quasielastic neutron scattering (QENS) measurements combined with first principles based moleculardynamics calculations were conducted to study the dynamics of Li$^+$ ions in a solid-state electrolyte La$_{2/3-x}$Li$_{3x}$TiO$_{3}$ (LLTO)…
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.…
Evidence suggests that the transport rate of a passive particle at long timescales is enhanced due to interactions with the surrounding active ones in a size- and composition-dependent manner. Using a system of particles with different…