Molecular Modeling of Frictional Fracture Kinetics of Polymer Composites Using F4K20 as an Example

IF 0.5 4区工程技术 Q4 ENGINEERING, MECHANICAL Journal of Friction and Wear Pub Date : 2023-03-13 DOI:10.3103/S1068366622060095

Li Syanshun, E. B. Sedakova

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引用次数: 1

Abstract—

The influence of dispersed filler in the form of foundry coke on the wear resistance of polytetrafluoroethylene-based composite has been studied by the method of molecular dynamics. The application of this method made it possible to investigate the causes of increasing the wear resistance of the polymer composite at the molecular level. Two-layer molecular models of PTFE and its composite F4K20, consisting of 80 vol % PTFE + 20 vol % foundry coke were made. Computer simulation of wear product separation from two zones located in the tribocontact area has been performed. Differences in values of energy values of intermolecular interaction depending on the initial position of the separated molecules are shown. It was found that the energy value of intermolecular interaction determined by simulating the surface fracture of F4K20 is more than 30% higher than that determined for PTFE. The calculation of internal friction force in models of PTFE and F4K20 has been carried out. It was found that the internal friction force calculated at the molecular level in F4K20 is significantly higher than the same parameter calculated for PTFE. Visualization of the fracture process of the constructed models was carried out. It is noted that only PTFE molecules are observed when molecules are separated from the surface of both models. If the fracture process of F4K20 includes the near-surface region, the separation of foundry coke molecules is additionally initiated. As a result of the investigations a numerical estimation of change of characteristics of intermolecular interaction with the introduction of a filler into polymer resulting in more than two degrees increased wear resistance of PTFE-based composites is given, which is noted by many researchers. The research results can be used for the development of new composite materials including nanocomposites.

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聚合物复合材料摩擦断裂动力学的分子模拟——以F4K20为例

摘要:采用分子动力学方法研究了以铸造焦形式分散填料对聚四氟乙烯基复合材料耐磨性的影响。该方法的应用使得在分子水平上研究提高聚合物复合材料耐磨性的原因成为可能。制备了PTFE及其复合材料F4K20的两层分子模型，F4K20由80 vol % PTFE + 20 vol %铸造焦组成。对位于摩擦接触区两个区域的磨损产物分离进行了计算机模拟。分子间相互作用的能量值的差异取决于分离分子的初始位置。结果表明，模拟F4K20表面断裂得到的分子间相互作用能量值比模拟PTFE得到的分子间相互作用能量值高30%以上。对聚四氟乙烯和F4K20模型进行了内摩擦力计算。结果表明，F4K20在分子水平上计算的内摩擦力明显高于PTFE。对所构建模型的断裂过程进行了可视化处理。值得注意的是，当分子从两种模型的表面分离时，只观察到PTFE分子。如果F4K20的断裂过程包含近表面区域，则会额外启动铸造焦分子的分离。研究结果表明，在聚合物中加入填料后，分子间相互作用特性的变化会使ptfe基复合材料的耐磨性提高2度以上，这一结果引起了许多研究者的注意。研究结果可用于纳米复合材料等新型复合材料的开发。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Friction and Wear ENGINEERING, MECHANICAL-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

1.50

自引率

28.60%

发文量

审稿时长

6-12 weeks

期刊介绍： Journal of Friction and Wear is intended to bring together researchers and practitioners working in tribology. It provides novel information on science, practice, and technology of lubrication, wear prevention, and friction control. Papers cover tribological problems of physics, chemistry, materials science, and mechanical engineering, discussing issues from a fundamental or technological point of view.