Competitive Hydrogen-Bonding Interactions in Modified Polymer Membranes: A Density Functional Theory Investigation (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Competitive Hydrogen-Bonding Interactions in Modified Polymer Membranes: A Density Functional Theory Investigation (Articolo in rivista) (literal)

Anno

• 2009-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1021/jp900228z (literal)

Alternative label

• De Luca, G.; Gugliuzza, A.; Drioli, E. (2009)
  Competitive Hydrogen-Bonding Interactions in Modified Polymer Membranes: A Density Functional Theory Investigation
  in The journal of physical chemistry. B
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• De Luca, G.; Gugliuzza, A.; Drioli, E. (literal)

Pagina inizio

• 5473 (literal)

Pagina fine

• 5477 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://pubs.acs.org/journal/jpcbfk (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 113 (literal)

Rivista

• ?The ?journal of physical chemistry. B (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 5 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 16 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#descrizioneSinteticaDelProdotto

• Articolo su rivista scientifica internazionale ad alta rilevanza (literal)

Note

• Scopu (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Research Institute on Membrane Technology (ITM-CNR) Department of Chemical Engineering and Materials, UniVersity of Calabria, Via P. Bucci, I-87030 Rende (CS), Italy (literal)

Titolo

• Competitive Hydrogen-Bonding Interactions in Modified Polymer Membranes: A Density Functional Theory Investigation (literal)

Abstract

• The subject of this work is the density functional theory (DFT) investigation of competitive hydrogen-bonding interactions that occur in modified block poly(ether/amide) (PEBAX) membranes. Previously, an evaluation of hydrogen-bonding interactions occurring between N-ethyl-o,p-toluensulfonamide (KET) modifiers was performed to establish the role of these interactions in affinity processes when the modifier is dissolved in PEBAX matrixes. However, some issues related to polymer-polymer (host-host) and modifier-polymer (host-guest) interactions were not analyzed from a theoretical point of view in the previous analysis. Here, a comparative computational analysis of these intermolecular interactions is discussed. New insights into the role of hydrogen bonding in domino processes are provided. Calculations in solvent and in vacuum have been done, yielding indications about the change in the availability of the polar groups of the polymer, which is considered to be partially responsible for the enhanced hydrophilicity of the membranes. This study can open the way to the construction of new predictive quantum modeling approaches for designing improved modifiers, enabling the optimization of polymer membrane performance. (literal)

Prodotto di

• Preparazione di membrane polimeriche, inorganiche e catalitiche (PM.P02.007.003) (Modulo)
• Institute on membrane technology (ITM) (Istituto)

Autore CNR

• ENRICO DRIOLI (Unità di personale esterno)
• ANNAROSA GUGLIUZZA (Persona)
• GIORGIO DE LUCA (Persona)

Insieme di parole chiave

• Keywords of "Competitive Hydrogen-Bonding Interactions in Modified Polymer Membranes: A Density Functional Theory Investigation" (Insieme di parole chiave)

Incoming links:

Prodotto

• Institute on membrane technology (ITM) (Istituto)
• Preparazione di membrane polimeriche, inorganiche e catalitiche (PM.P02.007.003) (Modulo)

Autore CNR di

• GIORGIO DE LUCA (Persona)
• ANNAROSA GUGLIUZZA (Persona)
• ENRICO DRIOLI (Unità di personale esterno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• ?The ?journal of physical chemistry. B (Rivista)

Insieme di parole chiave di

• Keywords of "Competitive Hydrogen-Bonding Interactions in Modified Polymer Membranes: A Density Functional Theory Investigation" (Insieme di parole chiave)