Molecular-dynamics simulations of mechanical reinforcement in filled elastomers

A.V. Lyulin, D. Guseva, C. Batistakis, M.A.J. Michels

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic

Abstract

Np zzT coarse-grained molecular-dynamics computer simulations have been performed of a bead-rod polymer film confined between two crystalline substrates; the latter mimick the surfaces of the filler particles in a composite material. Different film thicknesses and different polymer-substrate interaction strengths have been simulated. The layer-resolved analysis of the polymer segmental orientational dynamics shows a tremendous slowing down of the mobility upon approach of the polymer-substrate interface, while the middle-layer monomer dynamics exhibits rather fast bulk-like behavior. Upon decreasing the film thickness the mobility gradients become overlapping. The polymer films were further deformed uniaxially perpendicular to the film, and their elastic moduli were extracted. A reinforcement was found compared to the bulk elasticity, increasing with decreasing film thickness (i.e., with an increase of the filler volume fraction) and with increasing strength of the adsorption to the substrates. We connect this effect with the slowing down of the segmental mobility in the proximity of the fillers.
Original languageEnglish
Title of host publicationDYFP Meeting: 16th International Conference on Deformation, Yield and Fractures on Polymers, March 29- April 2nd 2015, Kerkrade, Netherlands
EditorsJ.P. Gong, L.E. Govaert
Place of PublicationKerkrade
Publication statusPublished - 2015
Event16th International Conference on Deformation, Yield and Fracture of Polymers (DYFP 2015) - Rolduc Abbey, Kerkrade, Netherlands
Duration: 29 Mar 20152 Apr 2015
Conference number: 16
http://www.dyfp2015.tue.nl/scope.html#

Conference

Conference16th International Conference on Deformation, Yield and Fracture of Polymers (DYFP 2015)
Abbreviated titleDYFP 2015
CountryNetherlands
CityKerkrade
Period29/03/152/04/15
Internet address

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