Related papers: Transport phenomena and microscopic structure in p…
Molecular dynamics simulations of miscible and partially miscible binary Lennard--Jones mixtures are used to study the dynamics and thermodynamics of vapor condensation onto a non-volatile liquid drop in the canonical ensemble. When the…
A theoretical investigation of quantum-transport phenomena in mesoscopic systems is presented. In particular, a generalization to ``open systems'' of the well-known semiconductor Bloch equations is proposed. The presence of spatial boundary…
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity,and thermal conductivity for 30 different quadrupolar two-center Lennard-Jones fluids along the bubble…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-atom type. They were developed in preceding work using…
We study nonequilibrium steady states of the one-dimensional discrete nonlinear Schroedinger equation. This system can be regarded as a minimal model for stationary transport of bosonic particles like photons in layered media or cold atoms…
Transport coefficients associated with the mass flux of a binary mixture of Maxwell molecules under uniform shear flow are exactly determined from the Boltzmann kinetic equation. A normal solution is obtained via a Chapman--Enskog-like…
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…
Monte Carlo simulations within the grand canonical ensemble are used to explore the liquid-vapour coexistence curve and critical point properties of the Lennard-Jones fluid. Attention is focused on the joint distribution of density and…
We perform Monte-Carlo simulations to analyse the structure and microscopic dynamics of a viscous Lennard-Jones liquid coupled to a quenched reference configuration of the same liquid. The coupling between the two replicas is introduced via…
The nonequilibrium dynamics of a binary Lennard-Jones mixture in a simple shear flow is investigated by means of molecular dynamics simulations. The range of temperature investigated covers both the liquid, supercooled and glassy states,…
The Boltzmann equation for inelastic Maxwell models is used to determine the Navier-Stokes transport coefficients of a granular binary mixture in $d$ dimensions. The Chapman-Enskog method is applied to solve the Boltzmann equation for…
Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system. These structure factors are used as input data to solve numerically the wave-vector…
Results from the state-of-the-art molecular dynamics simulations are presented for both equilibrium and nonequilibrium dynamics following vapor-liquid transition in a single component Lennard-Jones system. We have fixed the overall density…
We have performed non-equilibrium dynamics simulations of a binary Lennard-Jones mixture in which an external force is applied on a single tagged particle. For the diffusive properties of this particle parallel to the force superdiffusive…
We characterize steady-state static and dynamic properties in a broad class of mass transport processes on a periodic hypercubic lattice of volume $L^d$, where both mass and {\it center-of-mass} (CoM) remain conserved and detailed balance…
With the objective of demonstrating usefulness of thermostats in the study of dynamic critical phenomena in fluids, we present results for transport properties in a binary Lennard-Jones fluid that exhibits liquid-liquid phase transition.…
Detailed calculations of the transport coefficients of a recently introduced particle-based model for fluid dynamics with a non-ideal equation of state are presented. Excluded volume interactions are modeled by means of biased stochastic…
Kinetically constrained models (KCMs) have gained much interest as models that assign the origins of interesting dynamic properties of supercooled liquids to dynamical facilitation mechanisms that have been revealed in many expreiments and…
We present the results of a numerical investigation of charged-particle transport across a synthesized magnetic configuration composed of a constant homogeneous background field and a multiscale perturbation component simulating an effect…