|本期目录/Table of Contents|

[1]陶家粱,赵 晶,王世杰,等.纳米二氧化锆增强丁腈橡胶力学性能的分子动力学模拟[J].合成橡胶工业,2022,4:289-293.
　TAO Jia-liang,ZHAO Jing,WANG Shi-jie,et al.Molecular dynamics simulation of reinforcement of mechanical properties of nitrile rubber by adding nano-zirconia[J].China synthetic rubber industy,2022,4:289-293.
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纳米二氧化锆增强丁腈橡胶力学性能的分子动力学模拟(PDF)

《合成橡胶工业》[ISSN:1000-1255/CN:62-1036/TQ]

期数:
2022年4期
页码:
289-293
栏目:
出版日期:
2022-07-15

文章信息/Info

Title:
Molecular dynamics simulation of reinforcement of mechanical properties of nitrile rubber by adding nano-zirconia
文章编号:
1000-1255（2022）04-0289-05
作者:
陶家粱; 赵 晶; 王世杰; 崔剑征; 陈诗瑶
1.沈阳工业大学 机械工程学院，沈阳 10870；2.哈尔滨工业大学 航天科学与力学系，哈尔滨 150001； 3.锦西化工研究院有限公司,辽宁 葫芦岛 125000
Author(s):
TAO Jia-liang;  ZHAO Jing;  WANG Shi-jie;  CUI Jian-zheng;  CHEN Shi-yao
1. School of Mechanical and Engineering, Shenyang University of Technology, Shenyang 110870, China； 2. Department of Astronautics Science and Mechanics, Harbin Institute of Technology, Harbin 150001, China； 3. Jinxi Research Institute of Chemical Industry, Huludao 125000, China
关键词:
丁腈橡胶; 纳米二氧化锆; 力学性能; 分子动力学模拟
Keywords:
nitrile rubber;  nano-zirconia;  mechanical property;  molecular dynamics simulation
分类号:
TQ 333.7
DOI:
DOI:10.19908/j.cnki.ISSN1000-1255.2022.04.0289
文献标识码:
A
摘要:
采用分子动力学模拟的方法建立了纳米二氧化锆增强丁腈橡胶（NBR）复合材料的分子模型，对比分析了外部填充、原位填充以及原位填充且经过偶联化处理三种形态的二氧化锆对NBR力学性能的增强效果，从原子层面探讨了定子橡胶力学性能的内在增强机制。结果表明，相比于纯NBR，三种形态二氧化锆的引入均显著改善了NBR的力学性能。原位填充纳米二氧化锆的表面羟基与NBR形成氢键型偶极相互作用，表面活性偶联剂双-（3-三乙氧基硅烷丙基）四硫化物的加入进一步提供了与橡胶基质之间的化学桥接，从而大大提升了NBR基质的力学性能。与纯NBR体系相比，原位填充且经过偶联化处理的二氧化锆增强NBR的力学性能表现最佳，复合体系的杨氏模量、体积模量和剪切模量均提升得最多。通过界面结合能、非键合能、均方位移和扩散系数的计算，验证了纳米二氧化锆的添加改善了定子橡胶力学性能的结论。
Abstract:
The molecular model of nano-zirconia reinforced nitrile rubber （NBR） composite was established by molecular dynamics simulation. The reinforcement effects of three forms of nano-zirconia, namely, external filling, in-situ filling, and in-situ filling and coupling treatment on mechanical pro-perties of NBR were compared and analyzed, internal reinforcement mechanism of the mechanical properties of stator rubber was discussed from atomic level. The results showed that compared with pure NBR, the mechanical properties of NBR were significantly improved by introduction of three forms of nano-zirconia. The surface hydroxyl of in-situ filled nano-zirconia interacted with NBR to form hydrogen bond type dipole interaction. The addition of surfactant coupling agent bis-（3-triethoxysilane propyl） tetrasulfide further provided a chemical bridge with the rubber matrix, thus greatly improving the mechanical properties of NBR matrix. Compared with pure NBR system, the nano-zirconia filled in situ and treated by coupling had the best performance in enhancing the mechanical properties of NBR, and the young’s mo-dulus, volume modulus and shear modulus of the composite system were improved the most. The conclusion that the addition of nano-zirconia improved the mechanical properties of stator rubber was verified by calculating the interface binding energy, non-bond energy, mean square displacement and diffusion coefficients.

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备注/Memo

备注/Memo:
中央引导地方科技发展专项资金资助项目（2020 JH 6/10500016）；辽宁省科技重大专项（2019 JH 1/10100024）
更新日期/Last Update: 2022-07-15