Macroscopic mechanical properties of elastomer nano-composites via molecular and analytical modelling

This work is motivated by the desire to predict tire performance parameter changes, e.g. changes in rolling resistance, in relation to alterations in the chemical composition of rubber recipes. The bridging of scales between the molecular and the macroscopic domain is achieved by interlacing molecular simulations with an analytical model. The latter is an extension of a previous model of the Payne effect in filled elastomers, based on the assertion of a self-similar filler network existing below a certain length scale. In this article an extended model describing , the loss modulus divided by the storage modulus of the material, is developed. is a common and useful laboratory indicator for rubber performance parameters in the tire industry, like rolling resistance or wet grip. The model developed here allows to understand , either in terms of temperature or in terms of strain amplitude, and its dependence on filler particle size, filler loading or filler type. All parameters in the model possess clear physical meaning. The particular appeal of the final expression for is its ability to relate chemical detail, which enters into the model via independent molecular modeling calculations, to the aforementioned macroscopic tire performance parameters.