Molecular dynamics simulation of the impact of the surface topology of carbon black on the mechanical properties of elastomer nanocomposites

炭黑 弹性体 材料科学 复合材料 天然橡胶 分子动力学 纳米复合材料 碳纤维 粒子(生态学) 复合数 化学 计算化学 海洋学 地质学
作者
Ziyi Zhang,Yue Fang,Qionghai Chen,Pengwei Duan,Xiaohui Wu,Liqun Zhang,Wenjie Wu,Jun Liu
出处
期刊:Physical Chemistry Chemical Physics [Royal Society of Chemistry]
卷期号:25 (7): 5602-5612 被引量:10
标识
DOI:10.1039/d2cp04996a
摘要

Carbon black has always played a pivotal role in reinforcing elastomers because it remarkably improves the mechanical properties. The reinforcing effect of carbon black is influenced by its grades, which mainly depend on the difference in the structure of the carbon black particles. Despite many traditional experiments on the performance of carbon black composites, there has been less emphasis on reinforcement mechanisms due to the challenges associated with unraveling the intermolecular interactions. In this paper, a coarse grained molecular dynamics simulation was employed to examine the relationship between the morphology of the carbon black particles and the mechanical properties of the elastomer nanocomposites. Specifically, three different morphological carbon black nanoparticle models, including the smooth particle model, rough particle model, and the rough ellipsoid model, were constructed first. We then focused on investigating the changes of the mechanical properties by systematically varying the filling fraction of the carbon black particles, and the strength of the interfacial interaction between the filler and the rubber. The results indicated that the surface roughness and the filler's shape had a significant impact on the mechanical properties of the filled rubber models. The mechanical enhancement effect of the rough ellipsoidal carbon black is around 50-400% higher than that of the smooth carbon black, and the stronger the interfacial interactions, the more pronounced the enhancement. In addition, the rough ellipsoid filled system has low hysteresis, low permanent deformation, and high fatigue resistance. In general, this work explores the strengthening mechanism of carbon black on the elastomer at the molecular level and generates new insight into the design and fabrication of novel reinforcing fillers.
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