| Molecular Dynamics Simulation Study on Effect of Acrylonitrile Contents on Properties of NBR |
| Received:October 14, 2024 Revised:October 14, 2024 |
| DOI：10.12136/j.issn.1000-890X.2025.11.0812 |
| Key Words: NBR；acrylonitrile；microstructure；mechanical property；molecular dynamics simulation |
| Author Name | Affiliation | E-mail | | DING Lei* | Systems Engineering Research Institute，China Stage Shipbuilding Corporation Limited | 1547831537@qq.com | | DING Xiaodong | Systems Engineering Research Institute，China Stage Shipbuilding Corporation Limited | |
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| Abstract: |
| 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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