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- W2045146213 abstract "The adsorption of N2 on the surface of, and within, a C60 face-centered cubic crystal has been studied using a hierarchical approach. First, an ab initio potential between N2 and C60 is obtained from a recently developed quantum mechanical hybrid method, and then the adsorption behavior is predicted using Monte Carlo simulation. On the crystal surface, N2 adsorption isotherm at 77.3 K is of type II. The adsorption simulated with the ab initio potential is slightly greater than that with the empirical Steele potential derived from experimental N2 adsorption on planar graphite, and both are in fairly good agreement with measured results. With increasing pressure, N2 molecules are found to sequentially occupy three favorable sites: the octahedral sites, the tetrahedral sites, and the top of C60 molecules. Finally multiple layers form and wetting occurs as the bulk N2 saturation pressure is reached. The isosteric heat of adsorption exhibits two maxima and finally approaches the enthalpy of vaporization of bulk N2. Within the crystal, the N2 adsorption isotherm at 77.3 K is of type I, and the use of ab initio potential leads to significantly greater adsorption than the Steele potential. N2 molecules are observed to intercalate only the octahedral sites, and the isosteric heat of adsorption is nearly a constant. As in our previous work of N2 and O2 adsorption in the C168 schwarzite (Jiang et al. J. Phys. Chem. B 2004, 108, 9852), this work demonstrates the importance of an accurate adsorbate−adsorbent interaction potential in the determination of gas adsorption behavior." @default.
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- W2045146213 date "2005-02-18" @default.
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- W2045146213 title "Hierarchical Modeling N2 Adsorption on the Surface of and within a C60 Crystal: From Quantum Mechanics to Molecular Simulation" @default.
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- W2045146213 doi "https://doi.org/10.1021/jp0479567" @default.
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