Determination of the effective gas diffusivity of a porous composite medium from the three-dimensional reconstruction of its microstructure

The present work describes a procedure to calculate the effective diffusivity of a porous composite medium from the three-dimensional reconstruction of its microstructure. We perform Monte Carlo simulations based on the mean-square displacement method on numerical models of composite materials microstructures. First, computations of the effective diffusivity in the bulk diffusion regime account for the effect of the tortuosity of the geometry on gas diffusion. The Bruggeman equation, which is often used in the literature to relate the effective diffusivity to the porosity of the structure, appears to be inaccurate for porosities ε<0.40. A more accurate correlation for this range of porosities is provided based on the results of our simulations. Second, the Bosanquet equation, which accounts for the effect of pore confinement on gas diffusion, is validated provided that the definition of the Knudsen number is based on the appropriate characteristic length. The procedure to calculate this characteristic length is demonstrated for analytical geometries. However, in practice, geometries obtained from experimental measurements are discrete. For discrete geometries, we show the effect of the resolution of the geometry on the accuracy of the calculation of the effective diffusivity and other properties of the porous material. In addition, the tesselation of solid surfaces affects the calculation of the chord-length distribution regardless of the resolution. This hinders the accurate estimation of the characteristic length necessary to compute the Knudsen number and the effective diffusivity.