通过3.7 Å菱沸石过滤选择性去除有害痕量物质来提高喷气燃料A-1的热氧化稳定性
Improving Jet A-1 Thermal-Oxidative Stability through Selective Removal of Unwanted Trace Species via 3.7 Å Chabazite Filtration
AI总结：
研究通过密度泛函理论和从头算分子动力学，利用框架酸度和双金属取代两个成分描述符评估喷气燃料A-1中去除促进剂与抗氧化剂损失的权衡，建立选择菱沸石成分的框架。
摘要：
喷气燃料A-1热稳定性受痕量杂原子物质及抗氧化添加剂影响。3.7 Å菱沸石是可调微孔吸附剂，优化成分需平衡促进剂去除与抗氧化剂损失。用密度泛函理论和从头算分子动力学评估权衡，建立选择菱沸石成分的框架。
英文摘要：
The thermal stability of Jet A-1 fuel is strongly affected by trace heteroatomic species that promote thermal oxidative deposit formation, as well as antioxidant additives such as butylated hydroxytoluene, which preserve fuel stability. 3.7 Å chabazite is a tunable microporous adsorbent, but optimizing its composition requires balancing promoter removal against antioxidant loss. Here, we use density functional theory and \textit{ab initio} molecular dynamics (AIMD) to evaluate this trade-off using two compositional descriptors: framework acidity (Si/Al $= 35$--$8$) and bimetallic substitution (Co, Mg, Zn) at fixed Al content. Lowering Si/Al strengthens adsorption of all species, including BHT, confirming an intrinsic selectivity penalty for acidity-only tuning. In contrast, bimetallic substitution introduces chemically selective behavior, strengthening uptake of specific promoters while either suppressing or enhancing antioxidant adsorption depending on dopant identity. AIMD simulations at 400 K further show that adsorption energy alone is insufficient to describe calculated trends, because molecular mobility inside chabazite can influence residence time and effective capture during fuel treatment. Analysis of the density of states and the participating wavefunctions reveals signatures that are consistent with dopant-dependent adsorption shifts. These results establish a unified adsorption--transport--electronic screening framework for selecting chabazite compositions that remove deposit promoters while preserving antioxidant functionality in Jet A-1 treatment.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
