橡胶拉伸行为的分子动力学模拟

Molecular Dynamics Simulation on Tensile Behavior of Rubber

采用分子动力学方法,在相同的全原子模型、聚合度及温度和压力条件下,对天然橡胶(NR)、杜仲橡胶[反式-1,4-异戊二烯橡胶(TPI)]和顺丁橡胶(BR)分子模型的拉伸行为进行模拟,研究拉伸过程中分子模型的应力-应变、能量、均方位移和均方回转半径的变化。结果表明:NR分子模型与TPI分子模型的拉伸性能基本一致,BR分子模型的应力响应较前两者更大;橡胶的拉伸性能与其分子中原子的流动性关联性很大。

Under the same all-atomic model,degree of polymerization,temperature and pressure,the tensile behavior of the molecular model of natural rubber(NR),gutta percha[trans-1,4-polyisoprene(TPI)] and butadiene rubber(BR)was simulated by molecular dynamics method to investigate the change of the stress-strain relationship,energy,mean square displacement and mean square radius of gyration. The results showed that,the tensile properties of NR molecular model and TPI molecular model were basically the same, while the BR molecular model showed a greater stress response than the former two ones,and the tensile properties of rubber were highly correlated with the fluidity of the atoms in the molecules.