Polymer and Water Dynamics in Poly(vinyl alcohol)Poly(methacrylate) Networks. A Molecular Dynamics Simulation and Incoherent Neutron Scattering Investigation 英文参考文献.docVIP
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Polymer and Water Dynamics in Poly(vinyl alcohol)Poly(methacrylate) Networks. A Molecular Dynamics Simulation and Incoherent Neutron Scattering Investigation 英文参考文献
Polymers 2011, 3, 1805-1832; doi:10.3390/polym3041805
OPEN ACCESS
polymers
ISSN 2073-4360
/journal/polymers
Article
Polymer and Water Dynamics in
Poly(vinyl alcohol)/Poly(methacrylate) Networks.
A Molecular Dynamics Simulation and Incoherent Neutron
Scattering Investigation
Gaio Paradossi 1, Ivana Finelli 1, Francesca Natali 2, Mark T. F. Telling 3,4 and Ester Chiessi 1,*
1
Department of Chemical Sciences and Technologies, University of Rome Tor Vergata,
Via della Ricerca Scientifica 000133 Rome, Italy; E-Mails: gaio.paradossi@uniroma2.it (G.P.);
ivana.finelli@ uniroma2.it (I.F.)
2
CNR OGG and CRS-SOFT, c/o ILL, 6 Rue Jules Horowitz, BP 156-38042 Grenoble, France;
E-Mail: natali@ill.fr (F.N.)
3
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK;
E-Mail: mark.telling@materials.ox.ac.uk (M.T.F.T.)
4
ISIS Facility, STFC, Rutherford Appleton Laboratory, Chilton, OX11 OQX, UK;
E-Mail: mark.telling@stfc.ac.uk (M.T.F.T.)
* Author to whom correspondence should be addressed; E-Mail: ester.chiessi@uniroma2.it;
Tel.: +39-06-7259-4462; Fax: +39-06-7259-4328.
Received: 11 August 2011; in revised form: 20 September 2011 / Accepted: 13 October 2011 /
Published: 17 October 2011
Abstract: Chemically cross-linked polymer networks of poly(vinyl alcohol)/poly(methacrylate)
form monolitic hydrogels and microgels suitable for biomedical applications, such as
in situ tissue replacement and drug delivery. In this work, molecular dynamics (MD)
simulation and incoherent neutron scattering methods are used to study the local polymer
dynamics and the polymer induced modification of water properties in poly(vinyl
alcohol)/poly(methacrylate) hydrogels. This information is particularly relevant when the
diffusion of metabolites and drugs is a requirement for the polymer microgel functionality.
MD simulations of an atomic detailed model of the junction domain at the experimental
hydration degree were ca
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