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By combining molecular dynamics simulations with experiment, the effect of acrylonitrile content on the compatibility and damping properties were investigated in the AO-60/nitrile-butadiene rubber composites.

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A combined study of molecular dynamics (MD) simulation, experimental, and linear regression analysis method is presented for hindered phenol of 3,9‐bis[1,1‐dimethyl‐2‐{b‐(3‐tertbutyl‐4‐hydroxy‐5‐methylphenyl)propionyloxy}ethyl]‐2,4,8,10‐tetraoxaspiro‐[5,5]‐undecane (AO‐80)/nitrile‐butadiene rubber/linear phenolic resin (AO‐80/NBR/PR) composites with different AO‐80 contents to quantitatively establish the relations between microstructure and damping performance. The number of hydrogen bonds (NHBs), the fractional free volume (FFV), and the binding energy (Ebinding) of AO‐80/NBR/PR composites with different AO‐80 content are calculated by MD simulation from the microscopic scale. Damping parameters, including the loss factor peak (tan δmax) and the loss peak area (TA) (tan δ > 0.3), are obtained by dynamic mechanical analysis from macroscopic scale. The quantitative relationships between microstructure parameters (NHBs, Ebinding, and FFV) and macroscopic damping properties (tan δmax and TA) are obtained by linear regression analysis. This research is expected to provide a theoretical guidance for improving the damping performance of rubber‐based organic hybrid composites.

Rubber damping materials are widely used in electronics, electrical and other fields because of their unique viscoelasticity. How to prepare high-damping materials and prevent small molecule migration has attracted much attention. Antioxidant 4010NA was successfully grafted onto graphene oxide (GO) to prepare an anti-migration antioxidant (GO-4010NA). A combined molecular dynamics (MD) simulation and experimental study is presented to investigate the effects of small molecules 4010NA, GO, and GO-4010NA on the compatibility and damping properties of nitrile-butadiene rubber (NBR) composites. Differential scanning calorimetry (DSC) results showed that both 4010NA and GO-4010NA had good compatibility with the NBR matrix, and the Tg of GO-4010NA/NBR composite was improved. Dynamic mechanical analysis (DMA) data showed that the addition of GO-4010NA increased the damping performance of NBR than that of the addition of 4010NA. Molecular dynamics (MD) simulation results show GO-4010NA/NBR composites have the smallest free volume fraction (FFV) and the largest binding energy. GO-4010NA has a strong interaction with NBR due to the forming of hydrogen bonds (H-bonds). Grafting 4010NA onto GO not only inhibits the migration of 4010NA but also improves the damping property of NBR matrixes. This study provides new insights into GO grafted small molecules and the design of high-damping composites.

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.