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...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
SAGE Publishing
2010-11-01
|
| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1260/0263-6174.28.8-9.797 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1846097864498872320 |
|---|---|
| author | Claudia Prosenjak João M. Valente Nabais Carlos E. Laginhas Peter J.M. Carrott Manuela M.L. Ribeiro Carrott |
| author_facet | Claudia Prosenjak João M. Valente Nabais Carlos E. Laginhas Peter J.M. Carrott Manuela M.L. Ribeiro Carrott |
| author_sort | Claudia Prosenjak |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-f123a350f94242a1b530983d2a6e4aeb |
| institution | Kabale University |
| issn | 0263-6174 2048-4038 |
| language | English |
| publishDate | 2010-11-01 |
| publisher | SAGE Publishing |
| record_format | Article |
| series | Adsorption Science & Technology |
| spelling | doaj-art-f123a350f94242a1b530983d2a6e4aeb2025-01-02T02:58:58ZengSAGE PublishingAdsorption Science & Technology0263-61742048-40382010-11-012810.1260/0263-6174.28.8-9.797Simulations of Phenol Adsorption onto Activated Carbon and Carbon BlackClaudia Prosenjak0João M. Valente Nabais1Carlos E. Laginhas2Peter J.M. Carrott3Manuela M.L. Ribeiro Carrott4 Current address: Evonik Degussa GmbH, Rodenbacher Chaussee 4, D-63457 Hanau, Germany Centro de Química de Évora e Departamento de Química, Universidade de Évora, Escola de Ciências e Tecnologia, Rua Romão Ramalho n° 59, 7000-671 Évora, Portugal Centro de Química de Évora e Departamento de Química, Universidade de Évora, Escola de Ciências e Tecnologia, Rua Romão Ramalho n° 59, 7000-671 Évora, Portugal Centro de Química de Évora e Departamento de Química, Universidade de Évora, Escola de Ciências e Tecnologia, Rua Romão Ramalho n° 59, 7000-671 Évora, Portugal Centro de Química de Évora e Departamento de Química, Universidade de Évora, Escola de Ciências e Tecnologia, Rua Romão Ramalho n° 59, 7000-671 Évora, PortugalGrand 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.https://doi.org/10.1260/0263-6174.28.8-9.797 |
| spellingShingle | Claudia Prosenjak João M. Valente Nabais Carlos E. Laginhas Peter J.M. Carrott Manuela M.L. Ribeiro Carrott Simulations of Phenol Adsorption onto Activated Carbon and Carbon Black Adsorption Science & Technology |
| title | Simulations of Phenol Adsorption onto Activated Carbon and Carbon Black |
| title_full | Simulations of Phenol Adsorption onto Activated Carbon and Carbon Black |
| title_fullStr | Simulations of Phenol Adsorption onto Activated Carbon and Carbon Black |
| title_full_unstemmed | Simulations of Phenol Adsorption onto Activated Carbon and Carbon Black |
| title_short | Simulations of Phenol Adsorption onto Activated Carbon and Carbon Black |
| title_sort | simulations of phenol adsorption onto activated carbon and carbon black |
| url | https://doi.org/10.1260/0263-6174.28.8-9.797 |
| work_keys_str_mv | AT claudiaprosenjak simulationsofphenoladsorptionontoactivatedcarbonandcarbonblack AT joaomvalentenabais simulationsofphenoladsorptionontoactivatedcarbonandcarbonblack AT carloselaginhas simulationsofphenoladsorptionontoactivatedcarbonandcarbonblack AT peterjmcarrott simulationsofphenoladsorptionontoactivatedcarbonandcarbonblack AT manuelamlribeirocarrott simulationsofphenoladsorptionontoactivatedcarbonandcarbonblack |