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Title
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Numerical Computer Algorithm for Pore Size Distribution Analysis of Activated Carbons Based on Local Density Functional Theory
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Type
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JournalPaper
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Keywords
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density functional theory, pore size distribution, activated carbon, numerical algorithm
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Abstract
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A numerical computer algorithm is presented here using local density functional theory (DFT) to analyze pore size distribution (PSD) of activated carbons. Density profiles of adsorbate molecules in adsorbent pores are calculated, and then the adsorbent's PSD is characterized accordingly. Considering that most available DFT‐based software programs report only the PSD results, details of DFT solution procedure is investigated and represented as a numerical algorithm here for the first time. PSD of a granular activated carbon (HD4000) was calculated based on the proposed algorithm, the result of which indicates a similar trend and behaviour with that obtained by DFT PLUS software of Micromeritics ASAP 2010. Also, the activated carbon isotherm evaluated by the proposed algorithm fit the experimental data with a higher accuracy than that estimated by DFT PLUS at lower relative pressures (<0.001).
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Researchers
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Ramin Karimzadeh (Third Researcher), Elham Sadat Moosavi (First Researcher)
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