Fluorinated Polyphthalazine Ether Ketone Polymers with Self-Lubricating Function: Experiments and Molecular Dynamics Simulations

作者：Qingguang Bao, Yulu Li, Ning Wang, Shan Cheng, Jingyao Feng, Bing Wang, Fanghua Yang, Wenzhi Li, Nan Li, Xigao Jian · 发表于：ACS Applied Polymer Materials · 年份：2025 · DOI：10.1021/acsapm.4c03661 · 被引用次数：8 · 研究领域：Synthesis and properties of polymers、Tribology and Wear Analysis、Epoxy Resin Curing Processes

Traditional polymers have difficulty meeting the requirements of severe friction conditions such as high speed, heavy load, and high temperature. Therefore, there is an urgent need to develop new polymers with characteristics such as high temperature resistance, high wear resistance, and self-lubrication. In this paper, a series of fluorinated polyphthalazine ether ketone (PFPEK) polymers were synthesized via nucleophilic polycondensation. The structural, thermal, and mechanical properties of the synthesized polymers were characterized. Additionally, the effects of the fluorine content and external friction conditions on the tribological properties of PFPEK were investigated. The introduction of fluorine-containing groups improves the tribological performance of PPEK. The average friction coefficient (μ) and wear coefficient (ω) of PFPEK-F5 are 0.421 and 8.73 × 10 –15 m 3 /Nm, respectively, which are 34.22 and 87.04% lower than those of pure PPEK. Molecular dynamics (MD) simulations were employed to explore the microscopic mechanisms underlying the improved tribological properties. A three-layer model comprising the polymer and Fe atomic layers was developed to analyze changes in the friction mechanism at the molecular level before and after the incorporation of fluorine-containing groups. The analysis of atomic concentration, temperature, velocity distributions, interface binding energy, radial distribution function (RDF), and molecular bond energy during the friction proces...