A Molecular Dynamics Simulation Study on the Relationship between Intermolecular Interaction and Damping Parameters of Irganox-1035/NBR Composites
The damping mechanism of phenol(3,5-bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid thiodi-2,1-ethanediyl ester(Irganox-1035))/nitrile-butadiene rubber(NBR)hybrids was studied by combining experiments,computer simulations and linear regression 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.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(DMTA).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)were noted; FFV showed moderate linear correlations with damping parameters(R2 < 0.9); only Ebinding showed strong correlations with Tg and ΔT(R2 > 0.9).Besides,after nondimensionalization,multivariate linear fitting equations based on intermolecular interaction parameters were developed to accurately predict damping parameters(R2 > 0.98).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.
Jing Zhu Xiuying Zhao Chao Yin Li Liu Sizhu Wu
State Key Laboratory of Organic-Inorganic Composites,Beijing University of Chemical Technology,Beijing 100029,P. R. China
国内会议
第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)
太原
英文
53-57
2018-05-01（万方平台首次上网日期，不代表论文的发表时间）