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

Polymers

Gaio Paradossi³  Ivana Finelli³  Francesca Natali¹  Mark T. F. Telling² 

[1] CNR OGG and CRS-SOFT, c/o ILL, 6 Rue Jules Horowitz, BP 156-38042 Grenoble, France;E-Mail:;Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK;E-Mail:;Department of Chemical Sciences and Technologies, University of Rome Tor Vergata,Via della Ricerca Scientifica 000133 Rome, Italy; E-Mails:

关键词: hydrogel;    molecular modelling;    junction;    diffusion;    torsional dynamics;   

DOI  :  10.3390/polym3041805

来源: mdpi

【 摘 要 】

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 a temperature dependant increase of both hydrophilicity and mobility in these amphiphilic polymer networks.

【 授权许可】

CC BY   
© 2011 by the authors; licensee MDPI, Basel, Switzerland.