In this work, we propose a general approach for modeling mass transfer and reaction of dilute solute(s) in incompressible three-phase flows by introducing a collision operator in lattice Boltzmann (LB) method. An LB equation was used to simulate the solute dynamics among three different fluids, in which the newly expanded collision operator was used to depict the interface behavior of dilute so...

We investigate a coupling between the compressible Navier–Stokes–Fourier system and the full Maxwell-Stefan equations. This model describes the motion of chemically reacting heat-conducting gaseous mixture. The viscosity coefficients are density-dependent functions vanishing on vacuum and the internal pressure depends on species concentrations. By several levels of approximation we prove the gl...

A multiple-relaxation-time discrete Boltzmann model (DBM) is proposed for multicomponent mixtures, where compressible, hydrodynamic, and thermodynamic nonequilibrium effects are taken into account. It allows the specific heat ratio Prandtl number to be adjustable, suitable both low high speed fluid flows. From physical side, besides being consistent with Navier-Stokes equations, Fick's law Stef...

Transients have utmost importance in the lifetime and performance degradation of PEM fuel cells. Recent studies show that cyclic transients can induce hygro-thermal fatigue. In particular, the amount of water in the membrane varies significantly during transients, and determines the ionic conductivity and the structural properties of the membrane. In this work, we present three-dimensional time...

The design and development of many separation and catalytic process technologies require a proper quantitative description of diffusion of mixtures of guest molecules within porous crystalline materials. This tutorial review presents a unified, phenomenological description of diffusion inside meso- and micro-porous structures. In meso-porous materials, with pore sizes 2 nm < d(p) < 50 nm, there...

Cadmium(II) is a toxic hazardous cation, whose presence in the environment causes great concern because of its bioaccumulation in organisms and bioamplification along food chain. Hence, the removal of cadmium compounds from industrial waters and wastewaters is particularly essential, which requires intensive experimental and modelling studies to deal with the problem. In this work, the ion exch...

In the preceding companion article, we reported high-temperature molecular dynamics (MD) simulations to trace single-molecule as well as collective mean square displacements over a range of temperatures (6001500 K) and loadings (infinite dilution to four benzenes per supercage) to evaluate respectively the selfdiffusivities and cooperative (alternatively Maxwell-Stefan) diffusivities of benzene...

The accuracy and complexity of solving multicomponent gaseous diffusion using the detailed multicomponent equations, the Stefan-Maxwell equations, and two commonly used approximate equations have been examined in a two part study. Part I examined the equations in a basic study with specified inputs in which the results are applicable for many applications. Part II addressed the application of t...