Related papers: Self-diffusion and binary Maxwell-Stefan diffusion…
To the present day, the Beenakker-Mazur (BM) method is the most comprehensive statistical physics approach to the calculation of short-time transport properties of colloidal suspensions. A revised version of the BM method with an improved…
This work describes three diffuse-interface methods for the simulation of immiscible, compressible multiphase fluid flows and elastic-plastic deformation in solids. The first method is the localized-artificial-diffusivity approach of Cook…
We develop a formally exact technique for obtaining steady-state distributions of non-interacting active Brownian particles in a variety of systems. Our technique draws on results from the theory of two-way diffusion equations to solve the…
We consider an energy conserving linear dynamics that we perturb by a Glauber dynamics with random site dependent intensity. We prove hydrodynamic limits for this non-reversible system in random media. The diffusion coefficient turns out to…
In this work, we have calculated self-diffusion and shear viscosity, two of the most important transport properties, of the spherical square-well (SW) fluid interacting with potential range $\lambda = 1.5 \, \sigma$. To this end, we have…
The viscosity and self-diffusion constant of particle-based mesoscale hydrodynamic methods, multi-particle collision dynamics (MPC) and dissipative particle dynamics (DPD), are investigated, both with and without angular-momentum…
We develop finite element methods for coupling the steady-state Onsager--Stefan--Maxwell equations to compressible Stokes flow. These equations describe multicomponent flow at low Reynolds number, where a mixture of different chemical…
The aim of this work is to propose a provably convergent finite volume scheme for the so-called Stefan-Maxwell model, which describes the evolution of the composition of a multi-component mixture and reads as a cross-diffusion system. The…
Solid-liquid friction plays a key role in nanofluidic systems. Yet, despite decades of method development to quantify solid-liquid friction using molecular dynamics (MD) simulations, an accurate and widely applicable method is still…
We perform Brownian dynamics simulations for studying the self-diffusion in two-dimensional (2D) dusty plasma liquids, in terms of both mean-square displacement and velocity autocorrelation function (VAF). Super-diffusion of charged dust…
We have shown in a recent contribution [J. Phys. Chem.B 127, 7983-7987 (2023)] that for molecular dynamics (MD) simulations of isotropic fluids based on orthorhombic periodic boundary conditions with "magic" box length ratios of…
Molecular dynamics computer simulation has been used to compute the self-diffusion coefficient, and shear viscosity of soft-sphere fluids, in which the particles interact through the soft-sphere or inverse power pair potential. The…
A procedure is presented to estimate the diffusion coefficient of a uniform patch of argon gas in a uniform background of helium gas. Molecular Dynamics (MD) simulations of the two gases interacting through the Lennard-Jones potential are…
A diffusive lattice gas is characterized by the diffusion coefficient depending only on the density. The Green-Kubo formula for diffusivity can be represented as a variational formula, but even when the equilibrium properties of a lattice…
The self-diffusion process of a hard sphere fluid confined by two parallel plates separated by a distance on the order of the particle diameter is studied. The starting point is a closed kinetic equation for the distribution function that…
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…
We study two types of intrinsic uncertainties, statistical errors and system size effects, in estimating shear viscosity via equilibrium molecular dynamics simulations and compare them with the corresponding uncertainties in evaluating the…
High Froude-number flows become self-aerated when the destabilizing effect of turbulence overcomes gravity and surface tension forces. Traditionally, the resulting air concentration profile has been explained using single-layer approaches…
In this work, a new algorithm is proposed to compute single particle (infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics simulations through the estimation of the thermophoretic force that applies on a solute…
Major drawback of studying diffusion in multi-component systems is the lack of suitable techniques to estimate the diffusion parameters. In this study, a generalized treatment to determine the intrinsic diffusion coefficients in…