文献类型：期刊文献

英文题名：Atomic Oxygen-Induced Surface Erosion Behavior and Mechanical Degradation of Polyether Ether Ketone via Reactive Molecular Dynamics Simulations

作者：Li, Guixiang[1];Wang, Junjie[1];Niu, Bo[1];Xing, Yue[2];Liang, Xiubing[2];Zhang, Yayun[1];Long, Donghui[1]

机构：[1]East China Univ Sci & Technol, Key Lab Specially Funct Polymer Mat & Related Tech, Minist Educ, Shanghai 200237, Peoples R China;[2]Natl Innovat Inst Def Technol Acad Mil Sci Peoples, Beijing 100071, Peoples R China

年份：2023

卷号：127

期号：24

起止页码：5509

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY B

收录：;EI(收录号：20232714333908);WOS:【SCI-EXPANDED(收录号:WOS:001004379700001)】；

基金：This work was financially supported by the National Natural Science Foundation of China (nos. 22008073, 21878091, 22078100, and 52102098), the Shanghai Sailing Program (no. 20YF1410600), the Fundamental Research Funds for the Central Universities, and the Shanghai Talent Development Fund (2021021).

语种：英文

外文关键词：Atoms - Erosion - Ethers - Ketones - Kinetic energy - Molecular dynamics - Molecular oxygen - Strain rate

摘要：Atomic oxygen (AO) collision is one of the most seriousthreatsto polymeric materials exposed to the space environment, yet understandingthe structural changes and degradation of materials caused by AO impactremains a tremendous issue. Herein, we systematically evaluate theerosion collision and mechanical degradation of polyether ether ketone(PEEK) resin under hypervelocity AO impact using reactive moleculardynamics simulations. The interaction process and local evolutionmechanism between high-speed AO and PEEK are investigated for thefirst time, suggesting that AO will either be scattered or adsorbedby PEEK, which is strongly correlated with the main degraded speciesevolution including O-2, OH, CO, and CO2. DifferentAO fluxes and AO incidence angle simulations indicate that high-energyAO collision on the surface transfers kinetic energy to PEEK'sthermal energy, thus inducing mass loss and surface penetration mechanisms.Vertically impacted AO causes less erosion on the PEEK matrix, ratherthan obliquely. Furthermore, PEEK chains modified with functionalside groups are comprehensively investigated by 200 AO impact andhigh strain rate (10(10) s(-1)) tensile simulations,demonstrating that the spatial configuration and stable benzene functionalityof phenyl side groups can significantly improve the AO resistanceand mechanical properties of PEEK at 300 and 800 K. This work revealeduseful insights into the interaction mechanisms between AO and PEEKat the atomic scale and may provide a protocol for screening and designingnew polymers of high AO tolerance.