Revealing the Hydrogen Permeation Mechanism in Polyetheretherketone and Polytetrafluoroethylene:From Experimental Validation to Molecular-level Interpretation
简介：This study integrates experimental investigation with molecular dynamics simulations to elucidate the hydrogen transport mecha-nisms in polyetheretherketone(PEEK)and polytetrafluoroethylene(PTFE),offering fundamental insights into the barrier properties of high-per-formance polymeric materials.Experimental results demonstrate that PEEK exhibits superior hydrogen barrier performance compared to PTFE at both ambient and elevated temperatures.However,detailed molecular dynamics simulations uncover a distinctive,enthalpy-driven"high solu-bility-low diffusivity"transport mechanism:although PEEK displays higher hydrogen solubility due to its stronger thermodynamic affinity,its dif-fusion coefficient is markedly lower than that of PTFE.This mechanism remains operative across a broad operational temperature range(233 K to 358 K),yet its influence on overall permeability is strongly temperature-dependent.At room and high temperatures,the exceptionally low diffu-sivity of PEEK governs the entire permeation process,establishing its effectiveness as a high-performance hydrogen barrier material.In contrast,under low-temperature conditions(e.g.,233 K),the general suppression of diffusion allows the high solubility of PEEK to dominate,resulting in greater overall permeability than PTFE and giving rise to a performance"reversal"phenomenon.This distinct transport behavior originates from the strong non-covalent interactions between hydrogen molecules and the aromatic rings as well as polar functional groups present in the amor-phous regions of PEEK,which simultaneously enhance solubility and impose significant kinetic energy barriers.The"structure-mechanism"corre-lation framework established in this work provides a robust theoretical foundation for the rational design of next-generation hydrogen barrier materials tailored to specific operational temperature requirements.展开
学者：Hong-LinZhangWen-TaoHUJIEXiaoTian-LeiLIYuan-HuaLin
关键词：Hydrogen permeationPolytetrafluoroethylene/polyetheretherketoneMolecular dynamics simulationHigh solubility-low diffusivity
在线出版日期：2026-04-03 （网站首发日期）
