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Simulations of phenol adsorption on activated carbon and carbon black
Prosenjak, Claudia; Valente Nabais, Joao; Laginhas, Carlos; Carrott, Peter; Carrott, ManuelaWe 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...
A theoretical approach for the description of phenol removal by novel activated...
Valente Nabais, Joao; Prosenjak, Claudia; Laginhas, Carlos; Carrott, Peter; Carrott, ManuelaThe adsorption of phenol for the removal of this toxic compound has been investigated in many experimental studies whereas the simulation studies are scarce, especially comparisons with experimental data. This work aims to give deeper insight into the adsorption of phenol using GCMC and MD simulation. Carbon black is used as a reference material and comparison with experimental data for the carbon black and act...
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