A Molecular Dynamics Simulation Study on the Relationship between Hydrogen Bond and Damping Properties of AO-70/NBR Composites

Abstract

This work was try to study the number and types of hydrogen bonds (H-bonds) formed in hindered phenol AO-70/nitrile butadiene rubber (NBR) composites and their contributions to the damping properties by molecular dynamic (MD) simulation and experimental methods. MD simulation results showed that there were four types of H-bonds, namely, type A (AO-70) –OH...NC– (NBR) H-bonds in AO-70/NBR composites, type B (AO-70) –OH...O=C– (AO-70) H-bonds, type C (AO-70) –OH...OH–(AO-70) and D (AO-70) –OH...O–C– (AO-70) H-bonds, what's more, type A and type B H-Bonds formed more easily than others. Fourier transform infrared spectroscopy (FTIR) confirmed the existence of H-bonds. Meanwhile, the AO-70/NBR composites with AO-70 content of 109 phr had the largest number of H-bonds, smallest fractional free volume (FFV) and resulting in the optimistic damping performance of the composites.