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

The 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 d max ), effective loss area (TA), glass transition temperature (T g ), and effective temperature region (DT)], were obtained by dynamic mechanical thermal analyses. Three intermolecular interaction parameters [the number of intermolecular hydrogen bonds (N HBs ), binding energy (E binding ), 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 (N HBs and E binding ) and damping parameters (tan d max and TA) (R 2 > 0.9; P < 0.001) were noted; FFV showed moderate linear correlations with damping parameters (R 2 < 0.9; P < 0.05); only E binding showed strong correlations with T g and DT (R 2 > 0.9; P < 0.001). Besides, after nondimensionalization, multivariate linear fitting equations based on intermolecular interaction parameters were developed to accurately predict damping parameters (R 2 > 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.

Fully Atomistic Molecular Dynamics Computation of Physico-Mechanical Properties of PB, PS, and SBS

“…Compared to the experimental data, the relative errors are of 0.33%, 2.29%, and 0.75% for PB, PS, and SBS, respectively. They are within acceptable error ranges [22]. This high agreement demonstrates that the validity of the present configurations, force field, and the simulation procedure.…”

Impact of Backbone Amide Substitution at the Meta- and Para-Positions on the Gas Barrier Properties of Polyimide

“…The aim of the procedure was to obtain a refined system that would relax at the experimental density of the amorphous polymer at 1 atm and 300 K. Finally, the cell was relaxed by consecutive NVT (at 300 K) and NPT dynamics (at 1 atm and 298 K) to ensure that a constant density has been reached. Two criteria were used to determine the equilibrium of the system: (1) The density of the system remained stable for a long time; (2) the fluctuation of energy was lower than 10% [ 23 ]. The plots of density and energy versus simulation time in the last NPT for PI systems are shown in Figures S1 and S2 , respectively.…”

High-Barrier Polyimide Containing Carbazole Moiety: Synthesis, Gas Barrier Properties, and Molecular Simulations

“…The aim of the procedure was to obtain a refined system that would relax at the experimental density of the amorphous polymer at 1 atm and 300 K. Finally, the cell was relaxed by consecutive NVT (at 300 K) and NPT dynamics (at 1 atm and 298 K) to ensure that a constant density has been reached. Two criteria were used to determine the equilibrium of the system: (1) The density of the system remained stable for a long time; (2) the fluctuation of energy was lower than 10 % [ 26 ]. The plots of density and energy versus simulation time in the last NPT for PI systems are shown in supporting information Figures S1 and S2 .…”