Porous materials molecular simulation calculations

We review a recently developed molecular-based approach for modeling mercury porosimetry. This approach is built on the use of a lattice model of the porous material microstructure and the use of mean-field density fiuictional theory (MF-DFT) calculations and Monte Carlo simulations to calculate the three-dimensional density distribution in the system. The lattice model exhibits a symmetry between the adsorption/desorption of a wetting fluids and intnision/extrusion of a nonwetting fiuid. In consequence, macroscopic approaches used previously to transform mercury porosimetry curves into gas adsorption iso erms are essentially exact in the context of the model. We illustrate the approach with some sample results for intrusion and extrusion in Vycor and controlled pore glass (CPG). 

Although a calculation of the uncertainty in the absolute amormt adsorbed is best suited for molecular simulation [4], such a calculation requires a detailed knowledge of the pore volume for porous materials or specific surface area for non-porous materials [5]. Despite the volume calculation omission, we believe that it is equally important to make an analysis of the uncertainty in the selected EoS as their selection impacts initially on the uncertainty in the specific surface excess amount and then on the uncertainty in the absolute specific amount adsorbed, due to their linear combination, Eq. (2). 

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