Microstructure and Dynamic Properties Analyses of Hindered Phenol AO‐80/Nitrile‐Butadiene Rubber/Poly(vinyl chloride): A Molecular Simulation and Experimental Study

A combined study of experimental and molecular dynamics (MD) simulation methods is presented for hindered phenol AO‐80/nitrile‐butadiene rubber/poly(vinyl chloride) (AO‐80/NBR/PVC) composites with different AO‐80 contents to establish the microstructure‐damping property relations. MD simulation found that the AO‐80/NBR/PVC composite (abbreviated as AO‐80/NBVC) with an AO‐80 content of 99 phr had the largest hydrogen bonds (H‐bonds) and highest binding energy, indicating a good compatibility between NBR and AO‐80 and good damping performance of AO‐80/NBVC composites. Experimental results from SEM, DSC, and DMA were in good agreement with the MD simulation results. The tensile test results showed that the AO‐80/NBVC composite with an AO‐80 content of 99 phr had high tensile strength because of the strong H‐bonds of the composites and the disintegration and reintegration of the H‐bonds. The MD simulation technique proves to be a promising tool for the design and prediction of high damping properties of advanced composites in a microscopic view.