Unraveling the influence of surface functionalities on gas Physisorption: A comprehensive study on SBA-15 nanoporous material from Monte Carlo simulation for improved Textural-Energetic characterization.

In this study, we conducted experimental and Monte Carlo simulation studies in the grand canonical ensemble (GCMC) to investigate the role of molecular orientation and surface heterogeneity on the adsorption of N2 at 77 K. Our research focused on a series of ordered nanoporous materials (SBA-15) with varying degrees of oxygen functionalities. Specifically, we examined the effects of surface heterogeneity on the calculation of pore size distribution (PSD) and the Brunauer-Emmett-Teller (BET) area of porous materials. To provide a comprehensive perspective, we compared our results with three levels of surface oxidation, including a pristine case without any surface oxidation. The results from both our experimental and simulation data reveal the importance of chemical heterogeneity in determining equilibrium properties such as molecular packing within the pores, differential enthalpies of adsorption, and N2 orientation distribution. Our findings suggest that accurate characterization of surface heterogeneity is crucial for understanding gas adsorption in nanoporous materials and for developing better models for predicting their performance in various applications. Moreover, our simulations revealed substantial changes in the molecular orientation of adsorbate particles with increasing surface heterogeneity. This insight provides valuable information about the behavior of molecules within the nanoporous materials, further enhancing our understanding of the complex adsorption processes in these systems.

Calorimetry by immersion into liquid nitrogen and liquid argon: a better way to determine the internal surface area of micropores.

The aim of this work is to assess the internal surface area of a set of samples (either carbons or oxides, either porous or nonporous, either microporous or mesoporous) by microcalorimetry via immersion into liquid nitrogen or argon. We have made use of an isothermal, heat-flux microcalorimeter, initially designed and built in our laboratory for the sake of gas adsorption experiments at 77 or 87 K. It seems that immersion calorimetry into liquid nitrogen and argon makes it possible to go one step further in the determination of the internal surface area of micropores.