文章摘要

文章信息/Info

Title:: Effect of modified nano-silica on mechanical properties of natural rubber: Experiment and molecular simulation

文章编号:: 1000-1255（2024）03-0262-06

作者:: 杨子凡1; 王晶1; 2; 陈梦寒1; 徐颖淑1; 贾红兵1; 1. 南京理工大学软化学和功能材料教育部重点实验室，南京 210094； 2. 常州机电职业技术学院模具技术学院，江苏常州213164

Author(s):: YANG Zi-fan1; WANG Jing1; 2; CHEN Meng-han1; XU Ying-shu1; JIA Hong-bing1*; 1. Key Laboratory of Soft Chemistry and Functional Materials of Ministry of Education, Nanjing University of Science and Technology, Nanjing 210094, China; 2. Institute of Mold Technology, Changzhou Vocational Institute of Mechatronic Technology, Changzhou 213164, China

关键词:: 纳米二氧化硅; 1-烯丙基-3-甲基咪唑氯盐; 改性; 天然橡胶; 分子模拟; 力学性能; 结合能

Keywords:: -

分类号:: -

DOI:: DOI:10.19908/j.cnki.ISSN1000-1255.2024.03.0269

文献标识码:: -

摘要:: 分别使用1-烯丙基-3-甲基咪唑氯盐（AMI）改性前与改性后的纳米二氧化硅（AMI-二氧化硅）对天然橡胶（NR）进行增强，并通过实验与分子模拟相结合的方式探究了2种NR纳米复合材料的力学性能和结合能。结果表明，AMI-二氧化硅对NR的增强效果更好；AMI-二氧化硅在NR中的分散性更好，有效接触面积更大，更有利于应力传递，因此AMI-二氧化硅/NR纳米复合材料的力学性能更好。

Abstract:: Nano-silica was a non-toxic and biocompatible inorganic filler, which could endow rubber with excellent tensile strength, thermal stability, and abrasion resistance［1］. How-ever, the rich polar groups of silanol in nano-silica reduced its compatibility with the matrix, so the modification of nano-silica was a necessary condition for the improvement of the mechanical properties of the composites.　Molecular dynamics (MD) simulation had become a new way to study the microstructure, properties, and mechanism of materials. The microscopic information of polymer matrix compo-sites was obtained by MD simulation to further predict its macroscopic properties. In this work, nano-silica/natural rubber (NR) nanocomposites were prepared by modifying nano-silica with 1-allyl-3-methylimidazolium chloride (AMI). By combining experiment and MD simulation, the enhancement mechanism of mechanical properties of AMI-silica on NR was articulated at the molecular level. The typical formulation of nanocomposites was rubber 100 phr (mass, similarly hereinafter), nano-silica or AMI-silica 30 phr, antioxidant RD 1.4 phr, antioxidant 4010 NA 1.4 phr, ZnO 5 phr, stearic acid 2 phr, coumarone resin 2 phr, accelerator NS 1.2 phr, and sulfur 2.4 phr.　In MD simulation, binding energy (Ebinding) was calculated through equation (1)［2］: Ebinding=-(Etotal－Efiller－Ematrix), (1)Where Etotal was the total energy of the system; Efiller was the energy of the filler; Ematrix was the energy of the rubber matrix. Ebinding of nano-silica/NR and AMI-silica/NR nanocomposites were calculated using MD simulation and the calculation results were lis-ted in Table 1. It was reported that the Ebinding between nano-silica and matrix depended on the contact area between them［3］. After modified by AMI, the dispersion of nano-silica in NR matrix became better, which increased the effective contact area between AMI-silica and NR matrix, resulting in the increase of Ebinding of AMI-silica/NR nanocomposite.Table 1 Tensile strength of NR, nano-silica/NR and AMI-silica/NR nanocomposites and Ebinding of nano-silica/NR and AMI-silica/NR nanocomposites■　It was also found from Table 1 that compared with NR, the tensile strength of nano-silica/NR nanocomposite was decreased by 33%, which was attributed to the agglomeration of nano-silica in NR. However, the tensile strength of AMI-silica/NR nanocomposite was 35% higher than that of NR. The hydrogen bonding interaction between silanol groups on the surface of nano-silica and AMI reduced the size of nano-silica aggregates and improved the dispersion of nano-silica, which was consistent with the MD simulation result of Ebinding［4］. Furthermore, the increase of effective contact area between AMI-silica and NR was beneficial to stress transfer, which made the mechanical properties of AMI-silica/NR nanocomposite improved significantly.

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

文章信息/Info

参考文献/References

备注/Memo

常用功能

导航/Navigate

工具/Tools

统计/Statistics