Related papers: Self-diffusion and binary Maxwell-Stefan diffusion…
Characterization of composite materials, whose properties vary in space over microscopic scales, has become a problem of broad interdisciplinary interest. In particular, estimation of the inhomogeneous transport coefficients, e.g. the…
We investigate three different methods for systematically approximating the diffusion coefficient of a deterministic random walk on the line which contains dynamical correlations that change irregularly under parameter variation. Capturing…
Yeh and Hummer's simplified estimation method has often been adopted to obtain diffusion coefficients for solute molecules using molecular dynamic simulation. However, the simplified formula is not necessarily valid when a small basic cell…
When applied to binary solutions, thermal gradients lead to the generation of concentration-gradients and thus to inhomogeneous systems. While being known for more than 150 years, the molecular origins for this phenomenon are still debated,…
We investigate the concentration dependence of surfactant diffusion in wormlike micellar solutions using dissipative particle dynamics simulations. The simulations show that the self-diffusion coefficient of surfactants exhibits a…
We propose a computational method to simulate anomalous self-diffusion in a simple liquid. The method is based on a molecular dynamics simulation on which we impose the following two conditions: firstly, the inter-particle interaction is…
The semi-analytical wall boundary conditions present a mathematically rigorous framework to prescribe the influence of solid walls in SPH for fluid flows. In this paper they are investigated with respect to the skew-adjoint property which…
In this work, we study an inverse problem of recovering a space-time dependent diffusion coefficient in the subdiffusion model from the distributed observation, where the mathematical model involves a Djrbashian-Caputo fractional derivative…
The weak-strong uniqueness for Maxwell--Stefan systems and some generalized systems is proved. The corresponding parabolic cross-diffusion equations are considered in a bounded domain with no-flux boundary conditions. The key points of the…
We study the dynamics of a self-propelled particle advected by a steady laminar flow. The persistent motion of the self-propelled particle is described by an active Ornstein-Uhlenbeck process. We focus on the diffusivity properties of the…
Continuum fluid dynamic models based on the Navier-Stokes equations have previously been used to simulate granular media undergoing fluid-like shearing. These models, however, typically fail to predict the flow behaviour in confined…
A variety of enhanced statistical and numerical methods are now routinely used to extract comprehensible and relevant thermodynamic information from the vast amount of complex, high-dimensional data obtained from intensive molecular…
Predicting diffusion coefficients in mixtures is crucial for many applications, as experimental data remain scarce, and machine learning (ML) offers promising alternatives to established semi-empirical models. Among ML models, matrix…
We show that a Galilean invariant version of fluid dynamics can be derived by the methods of statistical dynamics using Maxwell's balance equations. The basic equation is non-local, and might replace Boltzmann's equation if the latter turns…
Context. The diffusion of volatile species on amorphous solid water ice affects the chemistry on dust grains in the interstellar medium as well as the trapping of gases enriching planetary atmospheres or present in cometary material. Aims.…
In this article we study the numerical approximation of a variable coefficient fractional diffusion equation. Using a change of variable, the variable coefficient fractional diffusion equation is transformed into a constant coefficient…
Molecular Dynamics simulations of Valine in water and their binary mixtures ($N_{Val}$ =0.003 \& $N_{water}$=0.997, $N$ representing the mole fraction) have been accomplished at temperatures 293.20 K, 303.20 K, 313.20 K, 323.20 K, and…
The Boltzmann equation for $d$-dimensional inelastic Maxwell models is considered to determine the collisional moments of second, third and fourth degree in a granular binary mixture. These collisional moments are exactly evaluated in terms…
The bare diffusion coefficient is given as the time integral of the peculiar velocity autocorrelation function or PVACF and this result is different from the well known Green-Kubo formula. The bare diffusion coefficient characterizes the…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…