Studies on the degradation of elastomers and their prevention have become increasingly important in recent years because of stringent environmental conditions in many industrial applications. The reactive atomistic simulation was executed on a hydrogenated acrylonitrile-butadiene rubber (HNBR40) model compound composed of 40 monomer units. The reactive simulation was used to study the decomposition behavior of HNBR40, to visualize different pyrolysis products, and also to analyze the degradation mechanism of HNBR40. Ethylene, propylene, and acrylonitrile were observed as dominant products at lower temperature, and 1-butene was found at higher temperature. Pyrolysis–gas chromatography–mass spectrometry was used to verify the decomposition products obtained from the prediction of atomistic simulation. In this study, nanofillers, especially nanoclays and nanosilicas, were used to prevent degradation significantly. Restricted degradation by the nanofiller-reinforced rubber prolonged the durability. Furthermore, the reactive simulation was performed to understand thermal decomposition characteristics of the model compound in the presence of the nanofiller. The initial decomposition temperature, the final degradation temperature, and the rate of degradation improved to a great extent on the addition of the model nanosilica compound as obtained from the simulation studies. Moreover, the lifetime of nanoclay- and nanosilica-reinforced hydrogenated acrylonitrile–butadiene rubber was calculated by using thermogravimetric analysis, and its useful lifetime was compared with that of the pristine polymer in the application temperature range of 150 °C.

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