A Grand Canonical Monte-Carlo Simulation of the textural, Mechanical and Adsorption Properties of Faujasite zeolite carbon replica

In this work, we present a Grand Canonical Monte-Carlo simulation results for the adsorption of carbon vapour in the pores of faujasite zeolite (in its siliceous form). The carboncarbon interactions are described within the frame of a Tight Binding approach (fourth momentum’s method) while the carbon-zeolite interactions are modelled using a PN-TrAZ physisorption potential. Siliceous faujasite allows obtaining a 3D connected porous material. The intrinsic stability of such carbon nanostructures was also investigated after removal of the inorganic phase, for there mechanical properties, and there gas adsorption properties. We also have shown that the replica hydrostatic mechanical properties are much better compared to the zeolite and with a very low density. The comparison of the calculated structure factor with experimental studies has given a criterium to characterize the perfect replica. Therefore, we calculated the pore size distribution (PSD) offering to experiments a precision more.