Quantitative relationships between intermolecular interaction and damping parameters of irganox‐1035/NBR hybrids: A combination of experiments, molecular dynamics simulations, and linear regression analyses

Abstract

ABSTRACTThe damping mechanism of phenol(3,5‐bis(1,1‐dimethylethyl)‐4‐hydroxybenzenepropanoic acid thiodi‐2,1‐ethanediyl ester, abbreviated as Irganox‐1035)/nitrile‐butadiene rubber hybrids was studied by combining experiments, computer simulations, and linear regression analyses. Four important damping parameters [loss peak (tan δmax), effective loss area (TA), glass transition temperature (Tg), and effective temperature region (ΔT)], were obtained by dynamic mechanical thermal analyses. Three intermolecular interaction parameters [the number of intermolecular hydrogen bonds (NHBs), binding energy (Ebinding), and fractional free volume (FFV)], were calculated by molecular dynamics simulations. Using linear regression analyses, the quantitative relationships between the intermolecular interaction and damping parameters were investigated. Linear and significant relationships between intermolecular interactions (NHBs and Ebinding) and damping parameters (tan δmax and TA) (R2 > 0.9; P < 0.001) were noted; FFV showed moderate linear correlations with damping parameters (R2 < 0.9; P < 0.05); only Ebinding showed strong correlations with Tg and ΔT (R2 > 0.9; P < 0.001). Besides, after nondimensionalization, multivariate linear fitting equations based on intermolecular interaction parameters were developed to accurately predict damping parameters (R2 > 0.98, P < 0.001). These studies were expected to provide the useful information in understanding the damping mechanism and to attempt a quantitative tool for designing high damping materials. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 46202.