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Numerical computer algorithm for pore size distribution analysis of activated carbons based on local density functional theory
Author(s) -
Moosavi Elham S.,
Rezaei Nader,
Karimzadeh Ramin
Publication year - 2014
Publication title -
the canadian journal of chemical engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.404
H-Index - 67
eISSN - 1939-019X
pISSN - 0008-4034
DOI - 10.1002/cjce.22038
Subject(s) - density functional theory , adsorption , algorithm , activated carbon , software , materials science , distribution (mathematics) , molecule , carbon fibers , computer science , mathematics , biological system , computational chemistry , chemistry , mathematical analysis , organic chemistry , biology , composite number , programming language
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).