| 丙烯腈含量对丁腈橡胶性能影响的分子动力学模拟研究 |
| Molecular Dynamics Simulation Study on Effect of Acrylonitrile Contents on Properties of NBR |
| 投稿时间：2024-10-14 修订日期：2024-10-14 |
| DOI：10.12136/j.issn.1000-890X.2025.11.0812 |
| 中文关键词: 丁腈橡胶 丙烯腈 微观结构 力学性能 分子动力学模拟 |
| 英文关键词: NBR acrylonitrile microstructure mechanical property molecular dynamics simulation |
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| 中文摘要: |
| 基于OPLS力场，利用全原子分子动力学模拟研究丙烯腈含量对丁腈橡胶（NBR）微观结构、动力学性质和力学性能的影响。结果表明：随着丙烯腈含量的增大，NBR分子链之间的相互作用力增大，分子链段堆积更加紧密，分子链的均方回转半径和均方末端距先增大后减小，均方位移减小，分子链段的运动能力下降，NBR的密度增大，玻璃化转变温度升高，拉伸应力和弹性模量增大；当丙烯腈含量超过33.3%后，NBR的拉伸应力和弹性模量急剧增大，力学性能显著提高。 |
| 英文摘要: |
| Based on the OPLS force field，the effect of acrylonitrile contents on the microstructures，dynamic properties and mechanical properties of nitrile rubber（NBR） was studied using full atomic molecular dynamics simulation.The results showed that with the increase of acrylonitrile content，the interaction force between NBR molecular chains increased，the molecular chain segments were more tightly packed，the mean-square radius of gyration and mean-square end-to-end distance of NBR molecular chain increased at first and then decreased，the mean-square displacement decreased，the mobility of chain segments was reduced，the density of NBR increased，the glass transition temperature was improved，and the tensile stress and elastic modulus increased.When the acrylonitrile content was greater than 33.3%，the tensile stress and elastic modulus of NBR increased sharply，mechanical properties were significantly improved. |
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