English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/113234
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

Penetration barrier of water through graphynes' pores: First-principles predictions and force field optimization

AutorBartolomei, Massimiliano ; Carmona-Novillo, Estela ; Hernández, Marta I. ; Campos-Martínez, José ; Pirani, Fernando; Giorgi, Giacomo; Yamashita, Koichi
Palabras clavePorous materials
Graphdiyne
Nanofiltration
Water purification
Ab initio calculations
Graphyne
Fecha de publicación5-feb-2014
EditorAmerican Chemical Society
CitaciónJournal of Physical Chemistry Letters 5: 751- 755 (2014)
ResumenGraphynes are novel two-dimensional carbon-based materials that have been proposed as molecular filters, especially for water purification technologies. We carry out first-principles electronic structure calculations at the MP2C level of theory to assess the interaction between water and graphyne, graphdiyne, and graphtriyne pores. The computed penetration barriers suggest that water transport is unfeasible through graphyne while being unimpeded for graphtriyne. For graphdiyne, with a pore size almost matching that of water, a low barrier is found that in turn disappears if an active hydrogen bond with an additional water molecule on the opposite side of the opening is considered. Thus, in contrast with previous determinations, our results do not exclude graphdiyne as a promising membrane for water filtration. In fact, present calculations lead to water permeation probabilities that are 2 orders of magnitude larger than estimations based on common force fields. A new pair potential for the water-carbon noncovalent component of the interaction is proposed for molecular dynamics simulations involving graphdiyne and water. © 2014 American Chemical Society.
Descripción5 pags.; 3 figs.
Versión del editorhttp://dx.doi.org/10.1021/jz4026563 | J
URIhttp://hdl.handle.net/10261/113234
DOI10.1021/jz4026563 | J
Identificadoresdoi: 10.1021/jz4026563
issn: 1948-7185
Aparece en las colecciones: (CFMAC-IFF) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
accesoRestringido.pdf15,38 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.