Simulations of Phenol Adsorption onto Activated Carbon and Carbon Black
Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations have been used to study the adsorption of phenol onto carbon materials. Activated carbon was modelled in terms of its pore-size distribution based on DFT methods, while carbon black was represented by a single carbon slab wit...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
SAGE Publishing
2010-11-01
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| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1260/0263-6174.28.8-9.797 |
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| Summary: | Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations have been used to study the adsorption of phenol onto carbon materials. Activated carbon was modelled in terms of its pore-size distribution based on DFT methods, while carbon black was represented by a single carbon slab with varying percentages of surface atoms removed. GCMC results for adsorption from the corresponding gas phase were in 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 was strongly influenced by the presence of water. |
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| ISSN: | 0263-6174 2048-4038 |