Abstract:This contribution compares experimental nitrogen adsorption isotherms with molecular simulation results on effective non-porous silica models. A Molecular Dynamic (MD) annealing temperature scheme was adopted for the formulation of three samples of the solid surface. By means of Grand Canonical Monte Carlo (GCMC) simulations, nitrogen adsorption isotherms were obtained for each sample, with charged and uncharged nitrogen molecules, and compared with relevant experimental data. Following comparison of the exper… Show more
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