Thermal-Oxidation Aging Protection Mechanism of Antioxidants in Natural Rubber:A Molecular Simulation Study
In the work,antioxidants 6PPD,7PPD,and OPPD were chosen to study the factors influencing the antioxidants for the thermal-oxidative aging of natural rubber(NR)by the quantum mechanics(QM)method and molecular dynamics(MD)simulation.For the three antioxidants and NR,the free energy of the hydrogen dissociation reaction at 298 K(ΔG298 K)was determined by QM method.The result indicates the active hydrogen radicals from N-H bonds in three antioxidant could effectively compete in that from C-H bonds in NR to lower the thermal-oxidative aging rate of NR.Besides,using MD simulation,the physical factors such as the mobility and solubility of the antioxidant in NR was characterized by the mean square displacement(MSD)and the solubility parameter(δ)respectively.Through the simulation results of the above two parameters,we obtained the conclusion that the physical stabilityand solubility of 7PPDin NRwere best.
natural rubber thermo-oxidative aging antioxidant molecular simulation
Guangjuan Li Kaiqiang Luo Ling Lu 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
46-52
2018-05-01（万方平台首次上网日期，不代表论文的发表时间）