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

Abstract

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.

Study on epoxy modification of HVBR and damping performance of EHVBR/hindered phenol hybrids

“…The effective damping temperature range from the tanδ versus temperature curves is a measure of the energy and can be used as a damping index. The larger the effective damping temperature range, the better the damping properties of material …”

“…During recent years, some studies have been devoted to organic hybrids consisting of polymer matrix and small molecules and found that the introduction of the hindered phenol tetrakis [methylene‐3‐(3‐5‐ditert‐butyl‐4‐hydroxyphenyl) propionyloxy]methane (AO‐60) and 3,9‐bis{1,1‐dimethyl‐2[β‐(3‐tert‐butyl‐4‐hydroxy ‐5‐methylphenyl)propionyloxy]ethyl}‐2,4,8,10‐tetraoxaspiro(5,5)undecane (AO‐80) into polar polymer matrix, such as nitrile butadiene rubber (NBR), polyacrylate rubber (ACM), chlorinated butyl rubber (CIIR), and so forth, could effectively improve the damping properties of the composites due to the interaction of the intermolecular hydrogen bonds between polymer matrix and hindered phenol molecules. The formation and destruction of hydrogen bonds under alternating stress may cause high energy dissipation, which can remarkably increase the damping peak values of the matrix and adjust the position of the damping peak within great ranges, and both AO‐60 and AO‐80 were antioxidants and stabilizers that have to be added anyway; therefore, it is considered as a promising method to improve the damping properties of polar polymers.…”

The Relationship between Specific Structure and Gas Permeability of Bromobutyl Rubber: A Combination of Experiments and Molecular Simulations

“…The Visualizer, Amorphous Cell, Forcite, Sorption, Dmol3, and Synthia modules of MS were applied. The interatomic interactions were computed based on condensed‐phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field . Corresponding relevant simulation parameters are listed in Table 2 .…”

4,4′‐Methylenebis(2,6‐di‐t‐butylphenol) as filler in high‐damping chlorinated polyethylene composites

“…In recent years, a number of small molecules have been used as additive into CPE to obtain composites with better properties. Tetrakis‐[methylene‐3‐(3‐5‐di‐tert‐butyl‐4‐hydroxyphenyl)propionyloxy]methane (AO‐60), triethylene glycol bis[3‐(3‐ tert ‐butyl‐4‐hydroxy‐5‐methylphenyl)propionyloxy] (AO‐70), 3,9‐bis [1,1‐dimethyl‐2{β‐(3‐ tert ‐butyl‐4‐hydroxy‐5‐methylphenyl)propionyloxy}‐ethyl]‐2,4,8,10‐tetraoxaspiro[5,5]‐undecane (AO‐80), and 2,2′‐methylenebis(6‐t‐butyl‐4‐methyl‐phenol) (AO‐2246) can improve the damping property of CPE and other polar polymers, such natural rubber, polyurethane elastomer, and nitrile‐butadiene rubber . Particularly, Wu et al .…”