2011
DOI: 10.1260/0263-6174.29.4.357 View full text |Buy / Rent full text
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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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“…Characterization by nitrogen adsorption at 77 K was performed as described elsewhere . Methylcyclohexane (>99%, Aldrich) and n -pentane (99%, Lab-Scan) were the selected VOCs, outgassed in vacuum by repeated freeze–thaw cycles prior to the determination of the isotherms.…”
Section: Methodsmentioning
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“…Characterization by nitrogen adsorption at 77 K was performed as described elsewhere . Methylcyclohexane (>99%, Aldrich) and n -pentane (99%, Lab-Scan) were the selected VOCs, outgassed in vacuum by repeated freeze–thaw cycles prior to the determination of the isotherms.…”
Section: Methodsmentioning
“…Recently, we compared experimental nitrogen adsorption isotherms to molecular simulation results on effective nonporous silica models . A molecular dynamic (MD) annealing temperature scheme was used for the formulation of different samples of the amorphous silica (a similar methodology based on Monte Carlo annealing can also be implemented) .…”
Section: Methodsmentioning
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