橡胶拉伸行为的分子动力学模拟

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（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有很大的关联性。;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（TPI）and butadiene rubber（BR）was simulated by molecular dynamics method to investigate the change of the stress-strain，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 wer basically consistent，while the BR molecular model showed a greater stress response than the former two，and the tensile properties of rubber were highly correlated with the fluidity of the atoms in the molecules