| Molecular Dynamics Simulation of Effect of Nano-SiO2 with Different Particle Sizes on Properties of EPDM |
| Received:October 12, 2022 Revised:October 12, 2022 |
| DOI：10.12136/j.issn.1000-890X.2024.03.0163 |
| Key Words: EPDM；nano-SiO2；particle size；molecular dynamics simulation |
| Author Name | Affiliation | E-mail | | HAN Xiaoying | Qingdao University of Science and Technology | Hxy15666355980@163.com | | WANG Zepeng* | Qingdao University of Science and Technology | wzp_ww1@126. com | | LI Xinyan | Qingdao University of Science and Technology | |
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| Abstract: |
| 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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