Related papers: Self-diffusion and structural properties of confin…
Recently, we have proposed a new dynamic line on the phase diagram in the supercritical region. Crossing this line corresponds to the radical changes of the fluid properties. Here, we focus on the dynamics of model Lennard-Jones and…
We conduct molecular dynamics computer simulations of a system of Lennard-Jones particles, polydisperse in both size and mass, at a fixed density and temperature. We test for and quantify systematic changes in dynamical properties that…
A quasi-two-dimensional system of hard spheres strongly confined between two parallel plates is considered. The attention is focussed on the macroscopic self-diffusion process observed when the system is looked from above or from below. The…
We study the diffusive dynamics of a hard-sphere fluid confined between parallel smooth hard walls. The position-dependent diffusion coefficient normal to the walls is larger in regions of high local packing density. High density regions…
Domain growth during the kinetics of phase separation is studied following vapor-liquid transition in a single component Lennard-Jones fluid. Results are analyzed after appropriately mapping the continuum snapshots obtained from extensive…
We review understanding of kinetics of fluid phase separation in various space dimensions. Morphological differences, percolating or disconnected, based on overall composition in a binary liquid or density in a vapor-liquid system, have…
We show that the kinetic-theoretical self-diffusion coefficient of an atomic fluid plays the same role as the short-time self-diffusion coefficient D_S in a colloidal liquid, in the sense that the dynamic properties of the former, at times…
We present the results of a Molecular Dynamics computer simulation of a binary Lennard-Jones liquid confined in a narrow pore. The surface of the pore has an amorphous structure similar to that of the confined liquid. We find that the…
We consider a two-dimensional athermal binary mixture of Lennard-Jones particles with persistent random active forces. The liquid phase of this system for active forces exceeding a threshold value exhibits self-organization with long-range…
The interplay between the structure and dynamics of partially confined Lennard Jones (LJ) fluids, deep into the supercritical phase, is studied over a wide range of densities in the context of the Frenkel line (FL), which separates rigid…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
A new solution to the mono-dimensional diffusion equation for time-variable first kind boundary condition is presented where the time-variable function at the surface is derived proposing a surface saturation model. This solution may be…
We investigate finite-size effects on diffusion in confined fluids using molecular dynamics simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones fluid in slit pores without slip at the interface and show that…
Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining boundaries. We explore systems with featureless confining boundaries that treat…
The self-diffusion process in a dense liquid is influenced by collective particle movements. Extensive molecular dynamics simulations for liquid aluminium and rubidium evidence a crossover in the diffusion coefficient at about $1.4$ times…
One of the most controversial hypotheses for explaining the heterogeneous dynamics of glasses postulates the temporary coexistence of two phases characterized by a high and by a low diffusivity. In this scenario, two phases with different…
A general system of particles (of one or several species) on a one dimensional lattice with boundaries is considered. Two general behaviors of such systems are investigated. The stationary behavior of the system, and the dominant way of the…
Diffusion is often accompanied by a reaction or sorption which can induce temperature inhomogeneities. Monte Carlo simulations of Lennard-Jones atoms in zeolite NaCaA are reported with a hot zone presumed to be created by a reaction. Our…
Self-diffusion of a sphere in a network of rods is analyzed theoretically. Hydrodynamic interactions are taken into account according to the model of Dhont et al., under the assumption that $\ka << 1$ and $\bar{a}/L<<1$, where $1/\kappa$ is…
We study the dynamics of particles in a multi-component 2d Lennard-Jones (LJ) fluid in the limiting case where {\it all the particles are different} (APD). The equilibrium properties of this APD system were studied in our earlier work…