Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process
Density functional theory calculations using B3LYP/3-21G level of theory have been implemented on 6 carbon nanotubes (CNTs) structures (3 zigzag and 3 armchair CNTs) to study the energetics of the reverse osmosis during water desalination process. Calculations of the band gap, interaction energy, hi...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2013-01-01
|
| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/813592 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832556155018149888 |
|---|---|
| author | Loay A. Elalfy Walid M. I. Hassan Wael N. Akl |
| author_facet | Loay A. Elalfy Walid M. I. Hassan Wael N. Akl |
| author_sort | Loay A. Elalfy |
| collection | DOAJ |
| description | Density functional theory calculations using B3LYP/3-21G level of theory have been implemented on 6 carbon nanotubes (CNTs) structures (3 zigzag and 3 armchair CNTs) to study the energetics of the reverse osmosis during water desalination process. Calculations of the band gap, interaction energy, highest occupied molecular orbital, lowest unoccupied molecular orbital, electronegativity, hardness, and pressure of the system are discussed. The calculations showed that the water molecule that exists inside the CNT is about 2-3 Å away from its wall. The calculations have proven that the zigzag CNTs are more efficient for reverse osmosis water desalination process than armchair CNTs as the reverse osmosis process requires pressure of approximately 200 MPa for armchair CNTs, which is consistent with the values used in molecular dynamics simulations, while that needed when using zigzag CNTs was in the order of 60 MPa. |
| format | Article |
| id | doaj-art-aee7f3244b034b269d5086ae757e63bd |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-aee7f3244b034b269d5086ae757e63bd2025-02-03T05:46:14ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/813592813592Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination ProcessLoay A. Elalfy0Walid M. I. Hassan1Wael N. Akl2Center for Nanotechnology, Nile University, B2, Smart Village, Km 28 Cairo-Alex Desert Road, Cairo 12677, EgyptDepartment of Chemistry, Faculty of Science, Cairo University, Cairo 12613, EgyptCenter for Nanotechnology, Nile University, B2, Smart Village, Km 28 Cairo-Alex Desert Road, Cairo 12677, EgyptDensity functional theory calculations using B3LYP/3-21G level of theory have been implemented on 6 carbon nanotubes (CNTs) structures (3 zigzag and 3 armchair CNTs) to study the energetics of the reverse osmosis during water desalination process. Calculations of the band gap, interaction energy, highest occupied molecular orbital, lowest unoccupied molecular orbital, electronegativity, hardness, and pressure of the system are discussed. The calculations showed that the water molecule that exists inside the CNT is about 2-3 Å away from its wall. The calculations have proven that the zigzag CNTs are more efficient for reverse osmosis water desalination process than armchair CNTs as the reverse osmosis process requires pressure of approximately 200 MPa for armchair CNTs, which is consistent with the values used in molecular dynamics simulations, while that needed when using zigzag CNTs was in the order of 60 MPa.http://dx.doi.org/10.1155/2013/813592 |
| spellingShingle | Loay A. Elalfy Walid M. I. Hassan Wael N. Akl Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process Journal of Chemistry |
| title | Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process |
| title_full | Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process |
| title_fullStr | Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process |
| title_full_unstemmed | Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process |
| title_short | Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process |
| title_sort | ab initio density functional theory investigation of the interaction between carbon nanotubes and water molecules during water desalination process |
| url | http://dx.doi.org/10.1155/2013/813592 |
| work_keys_str_mv | AT loayaelalfy abinitiodensityfunctionaltheoryinvestigationoftheinteractionbetweencarbonnanotubesandwatermoleculesduringwaterdesalinationprocess AT walidmihassan abinitiodensityfunctionaltheoryinvestigationoftheinteractionbetweencarbonnanotubesandwatermoleculesduringwaterdesalinationprocess AT waelnakl abinitiodensityfunctionaltheoryinvestigationoftheinteractionbetweencarbonnanotubesandwatermoleculesduringwaterdesalinationprocess |