Alkylsilane-Functionalized Microporous and Mesoporous Materials: Molecular Simulation and Experimental Analysis of Gas Adsorption

Solid sorbents are considered as a potentially less-energy-intensive alternative to the use of liquids for the removal and separation of liquid and gaseous fluids. The control of the surface characteristics of porous inorganic materials via the deposition of an organic layer is of great interest for tailoring the properties of the sorbent. For instance, organic functionalization of traditional solid sorbents (micro- and mesoporous silica and silicates) allows tuning their surface properties, such as hydrophilicity or hydrophobicity and surface reactivity. However, the underlying mechanism of the sorption process in highly complex organic functionalized materials is not yet fully understood. This incomplete understanding limits the possibilities of designing optimal adsorbents for different applications increasing the interest in performing complementary experimental-simulation studies. In this work, the adsorption of N2 in alkylsilane-modified disordered mesoporous silica (silica gel 40) and crystalline a...