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. (Chemical Equation Presented).