Molecular dynamics (MD) simulations were carried out to elucidate the dynamic behavior of water confined in poly(vinyl alcohol), PVA, hydrogels. Model topology is supported by experimental network parameters, and simulation results are compared to an incoherent quasielastic neutron scattering (QENS) investigation carried out on PVA hydrogels. (1) From the QENS dynamic scattering law (part I), (1) a random jump model was adopted for the description of water diffusion to extract a microscopic diffusion coefficient and a residence time between two "jumps". In the present work, consistently with this framework, water diffusion parameters as diffusion coefficients and residence times have been evaluated using the mean square displacement of water in a time window of 10 ps and the time autocorrelation function of water hydrogen bonds. The calculated parameters are in good agreement with the experimental ones, giving confidence to this approach. Further developments are in progress to take into account a more realistic description of hydrogel structure in the molecular dynamics simulations.

Chiessi, E., Cavalieri, F., Paradossi, G. (2005). Supercooled water in PVA matrixes. II. A molecular dynamics simulation study and comparison with QENS results. JOURNAL OF PHYSICAL CHEMISTRY. B, MATERIALS, SURFACES, INTERFACES, & BIOPHYSICAL, 109(16), 8091-8096 [10.1021/jp044807f].

Supercooled water in PVA matrixes. II. A molecular dynamics simulation study and comparison with QENS results

CHIESSI, ESTER;CAVALIERI, FRANCESCA;PARADOSSI, GAIO
2005-01-01

Abstract

Molecular dynamics (MD) simulations were carried out to elucidate the dynamic behavior of water confined in poly(vinyl alcohol), PVA, hydrogels. Model topology is supported by experimental network parameters, and simulation results are compared to an incoherent quasielastic neutron scattering (QENS) investigation carried out on PVA hydrogels. (1) From the QENS dynamic scattering law (part I), (1) a random jump model was adopted for the description of water diffusion to extract a microscopic diffusion coefficient and a residence time between two "jumps". In the present work, consistently with this framework, water diffusion parameters as diffusion coefficients and residence times have been evaluated using the mean square displacement of water in a time window of 10 ps and the time autocorrelation function of water hydrogen bonds. The calculated parameters are in good agreement with the experimental ones, giving confidence to this approach. Further developments are in progress to take into account a more realistic description of hydrogel structure in the molecular dynamics simulations.
2005
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/02 - CHIMICA FISICA
English
Computer simulation; Diffusion; Hydrogels; Hydrogen bonds; Molecular dynamics simulations; Neutron scattering; Polyvinyl alcohols; Supercooling; Synchrotrons; Hydrogen bond interactions; Polymer networks; Quasielastic neutron scattering (QENS); X-ray synchrotrons; Water
Chiessi, E., Cavalieri, F., Paradossi, G. (2005). Supercooled water in PVA matrixes. II. A molecular dynamics simulation study and comparison with QENS results. JOURNAL OF PHYSICAL CHEMISTRY. B, MATERIALS, SURFACES, INTERFACES, & BIOPHYSICAL, 109(16), 8091-8096 [10.1021/jp044807f].
Chiessi, E; Cavalieri, F; Paradossi, G
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/38229
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