Abstract
The main goal of the present study was to produce insights from the atomistic modeling into the structural changes in elastomer-based polymer nanocomposites caused by the surface modifications of the filler particles, and by the crosslinking of the participating polymer matrix. The fully atomistic molecular-dynamics computer simulations of crosslinked (1,4) cis-polyisoprene (PI) films capped by amorphous silica substrates was set-up, in the presence of realistic coupling and covering agents. The PI film stratified structure has been studied in the proximity of the corresponding glass transition, by varying the degree of crosslinking and the PI film thickness. Some monomer ordering induced by the pristine (bare) silica disappeared almost completely in films with modified surfaces. The average monomer density increased with degree of crosslinking. As compared with PI bulk, the glass-transition temperature was slightly larger for highly crosslinked PI films with bare silica and surfaces with coupling agents, and increased with increasing confinement.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Journal of Polymer Science Part B: Polymer Physics
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
