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Issue 4, 2010
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Molecular dynamics simulation insight into the mechanism of phenol adsorption at low coverages from aqueous solutions on microporous carbons

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Abstract

MD simulation studies showing the influence of porosity and carbon surface oxidation on phenol adsorption from aqueous solutions on carbons are reported. Based on a realistic model of activated carbon, three carbon structures with gradually changed microporosity were created. Next, a different number of surface oxygen groups was introduced. The pores with diameters around 0.6 nm are optimal for phenol adsorption and after the introduction of surface oxygen functionalities, adsorption of phenol decreases (in accordance with experimental data) for all studied models. This decrease is caused by a pore blocking effect due to the saturation of surface oxygen groups by highly hydrogen-bounded water molecules.

Graphical abstract: Molecular dynamics simulation insight into the mechanism of phenol adsorption at low coverages from aqueous solutions on microporous carbons

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Publication details

The article was received on 22 Sep 2009, accepted on 10 Nov 2009 and first published on 27 Nov 2009


Article type: Communication
DOI: 10.1039/B919794J
Citation: Phys. Chem. Chem. Phys., 2010,12, 812-817
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    Molecular dynamics simulation insight into the mechanism of phenol adsorption at low coverages from aqueous solutions on microporous carbons

    A. P. Terzyk, P. A. Gauden, S. Furmaniak, R. P. Wesołowski and P. J. F. Harris, Phys. Chem. Chem. Phys., 2010, 12, 812
    DOI: 10.1039/B919794J

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