Related papers: Self diffusion and binary Maxwell-Stefan diffusion…
Self- and binary Maxwell-Stefan diffusion coefficients were determined by equilibrium molecular dynamics simulations with the Green-Kubo method. This study covers self-diffusion coefficients at liquid states for eight pure fluids, i.e.…
Shear and bulk viscosity and thermal conductivity for argon, krypton, xenon, and methane and the binary mixtures argon+krypton and argon+methane were determined by equilibrium molecular dynamics with the Green-Kubo method. The fluids were…
The linear response description for impurity diffusion in a granular fluid undergoing homogeneous cooling is developed in the preceeding paper. The formally exact Einstein and Green-Kubo expressions for the self-diffusion coefficient are…
We study a kinetic model for non-reactive mixtures of monatomic gases with hard-sphere cross-sections under isothermal condition. By considering a diffusive scaling of the kinetic model and using the method of moments, we formally obtain…
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 present a method to measure the binary diffusion coefficient of mercury atoms in a gas at room temperature and low pressure. It is based on the measurement of the longitudinal spin relaxation of optically pumped mercury-199 atoms in a…
We study the diffusion of tracers (self-diffusion) in a homogeneously cooling gas of dissipative particles, using the Green-Kubo relation and the Chapman-Enskog approach. The dissipative particle collisions are described by the coefficient…
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity, and thermal conductivity for 38 different dipolar two-center Lennard-Jones fluids along the bubble…
We present a systematic study of the self-diffusion coefficient for a fluid of particles interacting via the square-well pair potential by means of molecular dynamics simulations in the canonical (N,V,T) ensemble. The discrete nature of the…
In this article we deduce a mathematical model of Maxwell-Stefan type for a reactive mixture of polyatomic gases with a continuous structure of internal energy. The equations of the model are derived in the diffusive limit of a kinetic…
In this work, we have estimated self diffusion coefficients along with the binary diffusion coefficients of mixtures of alkane (methane, ethane, propane and n-butane) in SPC/E water(H$_2$O). Molecular dynamics study of a binary mixture of…
The paper studies a higher-order diffusion model of Maxwell-Stefan kind. The model is based upon higher-order moment equations of kinetic theory of mixtures, which include viscous dissipation in the model. Governing equations are analyzed…
In this paper we perform a formal asymptotic analysis on a kinetic model for reactive mixtures in order to derive a reaction-diffusion system of Maxwell-Stefan type. More specifically, we start from the kinetic model of simple reacting…
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…
This paper explores the mathematical formulations of Fick and Maxwell-Stefan diffusion in the context of polymer electrolyte membrane fuel cell cathode gas diffusion layers. Formulations of diffusion combined with mass-averaged Darcy flow…
A symmetrical binary, A+B Lennard-Jones mixture is studied by a combination of semi-grandcanonical Monte Carlo (SGMC) and Molecular Dynamics (MD) methods near a liquid-liquid critical temperature $T_c$. Choosing equal chemical potentials…
The applicability of theories describing the kinetic evolution of fluid mixtures depends on the underlying physical assumptions. The Maxwell-Stefan equations, widely used for miscible fluids, express forces depending on coupled fluxes. They…
Much effort has been put into developing theories for dense fluids, as a result of these efforts many theories work for a certain type of particle or in a certain concentration regime. Rosenfeld proposed a dependence of the self-diffusion…
We present tables for self-diffusion coefficients of the Lennard-Jones liquids and gases for various model formulas in the modified free volume theory of diffusion in the case of reduced temperatures $T^{\ast}=6.0$, 4.0, 1.3, 1.0, 0.8, 0.7…
We consider the system of Maxwell-Stefan equations which describe multicomponent diffusive fluxes in non-dilute solutions or gas mixtures. We apply the Perron-Frobenius theorem to the irreducible and quasi-positive matrix which governs the…