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(351k) Characterization ?-Alumina Porosity By Monte Carlo Slit-Pore Kernel

Lucena, S. M. P. - Presenter, Universidade Federal do Ceará
Pereira, A., Universidade Federal do Ceara
Vasconcelos, R., Universidade Federal do Ceara
Oliveira, J. C., Universidade Federal do Ceara
Despite its importance in the area of catalysis and adsorption, γ-alumina does not have a specific kernel for its characterization. We report adsorption isotherms of nitrogenat 77 K in γ-alumina calculated using Grand Canonical Monte Carlo method. Nitrogen molecules were represented by a single-site model and γ-alumina was modeled as a limited collection of individual slit-shaped pores. Validated forcefield parameters for alumina-nitrogen interaction were applied. Adsorption analysis of specific individual pores is also presented. Our collection was able to reproduce the experimental isotherm of a porous γ-alumina sample. When compared to models based on cylindric-shaped pores or on DFT calculations, our model performed better, especially at very low-pressure range (P/P0 < 10-2) where the adsorption in the micropores is more significant. We also found that the microporous volumes of γ-alumina were systematically underestimated by existing methods.