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

摘要

Chemically cross-linked polymer networks of poly(vinyl alcohol)/poly(methacrylate)udform monolitic hydrogels and microgels suitable for biomedical applications, such asudin situ tissue replacement and drug delivery. In this work, molecular dynamics (MD)udsimulation and incoherent neutron scattering methods are used to study the local polymeruddynamics and the polymer induced modification of water properties in poly(vinyludalcohol)/poly(methacrylate) hydrogels. This information is particularly relevant when theuddiffusion of metabolites and drugs is a requirement for the polymer microgel functionality.udMD simulations of an atomic detailed model of the junction domain at the experimentaludhydration degree were carried out at 283, 293 and 313 K. The polymer-water interaction,udthe polymer connectivity and the water dynamics were investigated as a function ofudtemperature. Simulation results are compared with findings of elastic and quasi-elastic incoherent neutron scattering measurements, experimental approaches which sample theudsame space-time window of MD simulations. This combined analysis shows a supercooledudwater component and a temperature dependant increase of both hydrophilicity and mobilityudin these amphiphilic polymer networks.