Heterogeneity of activated carbons in adsorption of phenols from aqueous solutions—Comparison of experimental isotherm data and simulation predictions |
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Authors: | P Podko?cielny K Nieszporek |
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Institution: | Faculty of Chemistry, Department of Theoretical Chemistry, Maria Curie-Sk?odowska University, pl. M. Curie-Sk?odowskiej 3, 20-031 Lublin, Poland |
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Abstract: | Surface heterogeneity of activated carbons is usually characterized by adsorption energy distribution (AED) functions which can be estimated from the experimental adsorption isotherms by inverting integral equation. The experimental data of phenol adsorption from aqueous solution on activated carbons prepared from polyacrylonitrile (PAN) and polyethylene terephthalate (PET) have been taken from literature. AED functions for phenol adsorption, generated by application of regularization method have been verified. The Grand Canonical Monte Carlo (GCMC) simulation technique has been used as verification tool. The definitive stage of verification was comparison of experimental adsorption data and those obtained by utilization GCMC simulations. Necessary information for performing of simulations has been provided by parameters of AED functions calculated by regularization method. |
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Keywords: | Computer simulation Grand Canonical Monte Carlo Liquid-phase adsorption Activated carbon Phenol Dubinin-Astakhov equation |
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