Cristin-resultat-ID: 1108472
Sist endret: 17. november 2014, 07:08
NVI-rapporteringsår: 2014
Resultat
Vitenskapelig artikkel
2014

Oxygen transport in amino-functionalized polyhedral oligomeric silsesquioxanes (POSS)

Bidragsytere:
  • Sylvie Neyertz
  • Praveena Gopalan
  • Philippe Brachet
  • Per Alexander Kristiansen
  • Ferdinand Männle og
  • David Brown

Tidsskrift

Soft Materials
ISSN 1539-445X
e-ISSN 1539-4468
NVI-nivå 1

Om resultatet

Vitenskapelig artikkel
Publiseringsår: 2014
Publisert online: 2013
Trykket: 2014
Volum: 12
Hefte: 1
Sider: 113 - 123

Importkilder

Isi-ID: 000328509300013
Scopus-ID: 2-s2.0-84881321440

Beskrivelse Beskrivelse

Tittel

Oxygen transport in amino-functionalized polyhedral oligomeric silsesquioxanes (POSS)

Sammendrag

The transport properties of oxygen in three amino-functionalized cubic polyhedral oligomeric silsesquioxanes (POSS) have been studied using classical mol. dynamics (MD) simulations over a timescale long enough to reach the Fickian regime for diffusion. An amt. of O2 corresponding to an applied pressure of 3 bars was inserted into mol. models of hybrid org./inorg. POSS with the chem. compn. (RSiO3/2)8, which differed by the end-groups of their org. pendant chains, i.e., R = -(CH2)3-NH-CO-X with X = -C6H4OH, -C6H5 or -C6H11. The oxygen ... POSS energies were found to be small with respect to the POSS... POSS interactions. The O2 mols. permeate the org. phase and move through combinations of oscillations within available free vols. in the matrixes and occasional jumping events. Gas mobility was more restricted in the system with the salicylic end-group and the largest hydrogen-bond network, whereas it was enhanced in the system with the cyclohexyl end-group. The most energetically-favorable sites for O2 insertion were either in the vicinity of the silica cages or close to the rings of the chain end-groups. On the other hand, the amide and hydroxyls groups engaging in H-bonds were less energetically favorable. This confirms that H-bonding networks are a hindrance for O2 transport in such systems.

Bidragsytere

Sylvie Neyertz

  • Tilknyttet:
    Forfatter
    ved Université Savoie Mont Blanc

Praveena Gopalan

  • Tilknyttet:
    Forfatter
    ved Université Savoie Mont Blanc

Philippe Brachet

  • Tilknyttet:
    Forfatter
    ved Materialer og nanoteknologi ved SINTEF AS

Per Alexander Kristiansen

  • Tilknyttet:
    Forfatter
    ved Materialer og nanoteknologi ved SINTEF AS

Ferdinand Männle

  • Tilknyttet:
    Forfatter
    ved Materialer og nanoteknologi ved SINTEF AS
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