Transport coefficients for diffusivity

The diffusion model and the hydraulic permeation model differ decisively in their predictions of water content profiles and critical current densities. The origin of this discrepancy is the difference in the functions D (T) and /Cp (T). This point was illustrated in Eikerling et al., where both flux terms occurring in Equation (6.46) were converted into flux terms with gradients in water content (i.e., VA) as the driving force and effective transport coefficients for diffusion, A), and hydraulic permeation,... 

The transport of a sub-critical Lennard-Jones fluid in a cylindrical mesopore is investigated here, using a combination of equilibrium and non-equilibrium as well as dual control volume grand canonical molecular dynamics methods. It is shown that all three techniques yield the same value of the transport coefficient for diffusely reflecting pore walls, even in the presence of viscous transport. It is also demonstrated that the classical Knudsen mechanism is not manifested, and that a combination of viscous flow and momentum exchange at the pore wall governs the transport over a wide range of densities. 

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