The Influence of Structure on Mechanical Properties of Filler Networks Via Coarse-Grained Modeling

• Published in: Macromolecular theory and simulations 2014-07, Vol.23 (6), p.373-382
• Main Authors: Xi, He, Hentschke, Reinhard
• Format: Article
• Language: English
• Subjects: Agglomerates; Alloys; Coarsening; Computer simulation; Elastomers; filler network; Fillers; Mechanical properties; Networks; Reduction; simulation; Storage modulus
• ISSN: 1022-1344; 1521-3919
• DOI: 10.1002/mats.201400009

We extend a previously introduced coarse‐grained computer model for the simulation of the amplitude and frequency dependence of dynamic moduli in filled elastomers. An algorithm is developed, which allows the generation of close to realistic filler structures. The latter significantly influences the compounds mechanical properties, in particular above a certain threshold concentration, where the mixing process causes the formation of a spanning filler network. Its basic units are “unbreakable” aggregates consisting of primary filler particles. The aggregates form, by comparison, loosely bound agglomerates, which in turn form the network largely responsible for the final compound's mechanical properties. We study the breakup of the network on the level of the agglomerates under mechanical stress and the attendant reduction of the storage modulus including its relation to the network structure. A coarse‐grained model for the simulation of dynamic moduli in filled elastomers is developed, allowing the generation of close to realistic filler structures. The breakup of the network on the level of the agglomerates under mechanical stress and the attendant reduction of the storage modulus including its relation to the network structure are studied.