A topologically extended model of a chemically cross-linked hydrogel of poly(vinyl alcohol) (PVA) at high hydration degree has been developed for a molecular dynamics simulation with atomic detail at 323 K. The analysis of the 5 ns trajectory discloses structural and dynamic aspects of polymer solvation and elucidates the water hydrogen bonding and diffusion in the network. The features of local polymer dynamics indicate that PVA mobility is not affected by structural constraints of chemical junctions at the investigated cross-linking density, with a prevailing dumping effect due to water interaction. Simulation results are validated by a favorable comparison with findings of an incoherent quasi-elastic neutron scattering study of the same hydrogel system.

Chiessi, E., Cavalieri, F., Paradossi, G. (2007). Water and polymer dynamics in chemically cross-linked hydrogels of poly(vinyl alcohol): A molecular dynamics simulation study. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, 111(11), 2820-2827 [10.1021/jp0671143].

Water and polymer dynamics in chemically cross-linked hydrogels of poly(vinyl alcohol): A molecular dynamics simulation study

CHIESSI, ESTER;CAVALIERI, FRANCESCA;PARADOSSI, GAIO
2007-01-01

Abstract

A topologically extended model of a chemically cross-linked hydrogel of poly(vinyl alcohol) (PVA) at high hydration degree has been developed for a molecular dynamics simulation with atomic detail at 323 K. The analysis of the 5 ns trajectory discloses structural and dynamic aspects of polymer solvation and elucidates the water hydrogen bonding and diffusion in the network. The features of local polymer dynamics indicate that PVA mobility is not affected by structural constraints of chemical junctions at the investigated cross-linking density, with a prevailing dumping effect due to water interaction. Simulation results are validated by a favorable comparison with findings of an incoherent quasi-elastic neutron scattering study of the same hydrogel system.
2007
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/02 - CHIMICA FISICA
English
Computer simulation; Crosslinking; Hydrogels; Molecular dynamics simulations; Neutron scattering; Chemical junctions; Polymer dynamics; Polymer solvation; Polyvinyl alcohols; water; computer simulation; Molecular Structure
Chiessi, E., Cavalieri, F., Paradossi, G. (2007). Water and polymer dynamics in chemically cross-linked hydrogels of poly(vinyl alcohol): A molecular dynamics simulation study. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, 111(11), 2820-2827 [10.1021/jp0671143].
Chiessi, E; Cavalieri, F; Paradossi, G
Articolo su rivista
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/35155
Citazioni
  • ???jsp.display-item.citation.pmc??? 7
  • Scopus 93
  • ???jsp.display-item.citation.isi??? 90
social impact