Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process
Joint Authors
Hassan, Walid M. I.
Elalfy, Loay A.
Akl, Wael N.
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-11-05
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Elalfy, Loay A.& Hassan, Walid M. I.& Akl, Wael N.. 2013. Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-6.
https://search.emarefa.net/detail/BIM-500122
Modern Language Association (MLA)
Elalfy, Loay A.…[et al.]. Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process. Journal of Chemistry No. 2013 (2013), pp.1-6.
https://search.emarefa.net/detail/BIM-500122
American Medical Association (AMA)
Elalfy, Loay A.& Hassan, Walid M. I.& Akl, Wael N.. Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process. Journal of Chemistry. 2013. Vol. 2013, no. 2013, pp.1-6.
https://search.emarefa.net/detail/BIM-500122
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-500122