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Polymers 2011, 3(4), 1805-1832; doi:10.3390/polym3041805

Polymer and Water Dynamics in Poly(vinyl alcohol)/Poly(methacrylate) Networks. A Molecular Dynamics Simulation and Incoherent Neutron Scattering Investigation

1, 2
1 Department of Chemical Sciences and Technologies, University of Rome Tor Vergata, Via della Ricerca Scientifica 000133 Rome, Italy 2 CNR OGG and CRS-SOFT, c/o ILL, 6 Rue Jules Horowitz, BP 156-38042 Grenoble, France 3 Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK 4 ISIS Facility, STFC, Rutherford Appleton Laboratory, Chilton, OX11 OQX, UK
* Author to whom correspondence should be addressed.
Received: 11 August 2011 / Revised: 20 September 2011 / Accepted: 13 October 2011 / Published: 17 October 2011
(This article belongs to the Special Issue Polymer Nanogels and Microgels)
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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 carried out at 283, 293 and 313 K. The polymer-water interaction, the polymer connectivity and the water dynamics were investigated as a function of temperature. Simulation results are compared with findings of elastic and quasi-elastic incoherent neutron scattering measurements, experimental approaches which sample the same space-time window of MD simulations. This combined analysis shows a supercooled water component and an increase of hydrophilicity and mobility with temperature of these amphiphilic polymer networks.
Keywords: hydrogel; molecular modelling; junction; diffusion; torsional dynamics hydrogel; molecular modelling; junction; diffusion; torsional dynamics
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Paradossi, G.; Finelli, I.; Natali, F.; Telling, M.T.F.; Chiessi, E. Polymer and Water Dynamics in Poly(vinyl alcohol)/Poly(methacrylate) Networks. A Molecular Dynamics Simulation and Incoherent Neutron Scattering Investigation. Polymers 2011, 3, 1805-1832.

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