Monte Carlo simulations, mercury

Monte Carlo simulations of mercury extraction have been carried out on square (35,39-41) and cubic (42) networks. So far, however, universal... 

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). 

Equations (44) and (46) take into account the overlapping of the neck and void radius distribution. However, these equations have been derived employing the assumptions similar to those used in the mean-field approximation in statistical physics. In particular, Eqs. (44) and (46) ignore the effect of pore-size correlations on mercury intrusion. The latter effect has been recently studied in detail by Tsakiroglou and Payatakes (4J) employing the Monte Carlo method. Simulations were made on a square lattice... 

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