Combination of small angle neutron scattering data and mesoscopic simulation techniques as a tool for the structural characterization and prediction of properties of bi-phasic media

Abstract

A powerful, versatile methodology based on the combination of small angle neutron scattering (SANS) with mesoscopic simulation techniques is developed in an effort to relate in a sufficiently accurate manner the structure of biphasic media to their macroscopic physicochemical (equilibrium and dynamic) properties. Appropriate mathematical transformation of SANS spectra provides valuable information about the disordered geometry of a wide range of biphasic materials spanning from typical porous materials (Vycor porous glass, silica gel, alumina membrane) to complex biological tissues (stratum corneum), in terms of the corresponding autocorrelation function. Digital reconstruction (stochastic or process-based) is employed to generate two- or three-dimensional binary images of the respective structures, on the basis of the statistical properties obtained from the SANS spectra of the original materials. The resulting reconstructed domains are further used for the simulation of equilibrium (sorption) and dynamic (diffusion and permeation) processes, addressing the most common applications of the materials under consideration.