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Title: Simulations of phenol adsorption on activated carbon and carbon black
Authors: Prosenjak, Claudia
Valente Nabais, Joao
Laginhas, Carlos
Carrott, Peter
Carrott, Manuela
Keywords: simulation
activated carbon
carbon black
Issue Date: 2010
Publisher: Adsorption Science and Technology
Citation: Adsorption Science and Technology 28 (8/9) (2010) 797-806
Abstract: We use grand canonical Monte Carlo and molecular dynamics simulations to study the adsorption of phenol on carbon materials. Activated carbon is modelled by pore size distributions based on DFT methods; carbon black is represented by a single carbon slab with varying percentages of surface atoms removed. GCMC results for the adsorption from the corresponding gas phase gave reasonable agreement with experimental adsorption results. MD simulations, that studied the influence of the presence of water and surface roughness on the arrangement of the adsorbed phenol molecules, showed that the interaction between the adsorbed molecules is strongly influenced by the presence of water.
Type: article
Appears in Collections:CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica

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