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- W60403100 abstract "We present an impioved method, based upon nonlocal density functional theory, for determining the pore size distribution (PSD) of microporous materials from adsorption measurements. The analysis method is applied to adsorption data for nitrogen on porous carbon. The PSDs obtained using nonlocal theory are compared to PSDs calculated from the Kelvin equation and from the Horvath-Kawazoe method. Our results indicate that nonlocal theory provides a much more accurate interpretation of the PSD than previous methods have accorded, particularly for highly microporous sorbents. Neither the Kelvin equation nor the Horvath-Kawazoe method adequately reproduces the low pressure region of the carbon isotherm, while nonlocal theory gives a quantitatively accurate fit over the full range of the isotherm. Nonlocal theory predictions of pore filling pressures also compare favorably with Gibbs ensemble Monte Carlo simulation results. In a second study, we report preliminary results of an investigation of adsorption hysteresis in porous networks. We apply a new simulation technique, grand canonical molecular dynamics, to examine adsorption in a simplified model network. It is observed that the potential gradient at the junction between two pores of different width imposes a barrier to diffusion, preventing adsorption within a pore that would otherwise fill. The permutation of pore widths from the external surface to the internal pore space affects the observed uptake, particularly in microporous networks with strong solid-fluid forces." @default.
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- W60403100 date "1994-01-01" @default.
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- W60403100 title "Pore Size Distribution Analysis and Networking: Studies of Microporous Sorbents" @default.
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- W60403100 doi "https://doi.org/10.1016/s0167-2991(08)63064-5" @default.
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