| 不同粒径纳米二氧化硅对三元乙丙橡胶性能影响的分子动力学模拟 |
| Molecular Dynamics Simulation of Effect of Nano-SiO2 with Different Particle Sizes on Properties of EPDM |
| 投稿时间：2022-10-12 修订日期：2022-10-12 |
| DOI：10.12136/j.issn.1000-890X.2024.03.0163 |
| 中文关键词: 三元乙丙橡胶 纳米二氧化硅 粒径 分子动力学模拟 |
| 英文关键词: EPDM nano-SiO2 particle size molecular dynamics simulation |
| 基金项目:山东省自然科学基金资助项目（ZR2019MEM050） |
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| 中文摘要: |
| 运用Materials Studio 9.0软件构建三元乙丙橡胶（EPDM）模型和纳米二氧化硅（SiO2）粒径分别为1.2，1.5，1.8和2.0 nm的纳米SiO2/EPDM复合材料模型，分析纳米SiO2对纳米SiO2/EPDM复合材料在高压低温（100 MPa/230 K）条件下的微观结构及力学性能的影响。结果表明：与EPDM相比，填充不同粒径纳米SiO2的复合材料的玻璃化温度（Tg）都有不同程度升高，其中纳米SiO2粒径为1.2 nm的复合材料的Tg比EPDM高5 K；复合材料的微观结构发生改变，均方位移和自由体积分数都有所减小，减幅随纳米SiO2粒径的减小而增大，内聚能密度均有所增大，增幅随纳米SiO2粒径的减小而增大，但纳米SiO2粒径对复合材料的全原子径向分布函数影响不大；复合材料的力学性能提高，提高幅度随纳米SiO2粒径的增大而减小，纳米SiO2粒径为1.2 nm时，复合材料的体积模量增大5.98%，剪切模量增大198.00%，弹性模量增大34.65%。 |
| 英文摘要: |
| The model of ethylene propylene diene rubber（EPDM） and the models of nano-silica（SiO2）/EPDM composites with nano-SiO2 particle sizes of 1.2，1.5，1.8 and 2.0 nm were constructed by using Materials Studio 9.0 software，and the effects of nano-SiO2 on the microstructures and mechanical properties of nano-SiO2/EPDM composites under high pressure and low temperature（100 MPa/230 or 240 K） conditions.The results showed that compared with that of EPDM，the glass transition temperature（Tg） of the composites filled with nano-SiO2 of different particle sizes increased to varying degrees，and the Tg of the composite with nano-SiO2 particle sizes of 1.2 nm was 5 K higher than that of EPDM.The microstructures of the composites were changed，the mean square displacements and fractional free volumes decreased，and the decrease amplitudes increased with the decrease of nano-SiO2 particle sizes.The cohesive energy densities were improved，and the increase amplitudes increased with the decrease of nano-SiO2 particle sizes.But nano-SiO2 particle sizes had little effect on the all-atom radial distribution functions of the composites.The mechanical properties of the composites were improved，and the improvement amplitudes decreased with the increase of nano-SiO2 particle sizes.When nano-SiO2 particle size was 1.2 nm，the bulk modulus of the composite increased by 5.98%，the shear modulus increased by 198.00%，and the elastic modulus increased by 34.65%. |
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