Different pre-ignition reaction mechanisms for improving the combustion of fluoropolymers, containing different fluorine contents with aluminum particles

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-10-06 DOI:10.1016/j.comptc.2025.115522

Bo Ni , Jinyu Dai , Hongwei Li , Minglong Zhang , Baozhong Zhu , Jiuyu Chen , Minggao Xu , Yunlan Sun

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Abstract

The use of fluoropolymers to modify aluminum (Al) powder has been demonstrated to improve the combustion efficiency. Different fluoropolymers have been observed to exert varying effects, but the reason remains unknown, so this work employs the ReaxFF-MD method combined with ignition experiments to examine the interaction process between PTFE, PVDF, THV and nano-sized Al particles (ns-Al). The pre-ignition reaction (PIR) mechanism of different fluoropolymers with ns-Al is distinct. For PTFE without H, its F atoms directly react with the oxide layer to form Al_xF_y or Al_xO_yF_z. This is referred to as PIR1. In H-containing PVDF and THV, the reaction between F atoms and H atoms with the oxide layer generates Al_xF_yH_z or Al_xO_yF_zH_n, which is classified as PIR2. The two PIR mechanisms exhibit notable differences. These results reveal the difference in the promotion of ns-Al ignition and combustion by fluoropolymers with different fluorine contents at the atomic level.

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不同的预燃反应机理改善含氟聚合物的燃烧，含氟量不同的含铝颗粒

利用含氟聚合物对铝粉进行改性，可以提高燃烧效率。不同的含氟聚合物已经观察到不同的效果，但原因尚不清楚，因此本工作采用ReaxFF-MD方法结合点火实验研究了PTFE， PVDF， THV与纳米Al颗粒（ns-Al）的相互作用过程。不同含氟聚合物与ns-Al的预燃反应机理不同。对于不含H的PTFE，其F原子直接与氧化层反应生成AlxFy或AlxOyFz。这被称为PIR1。在含H PVDF和THV中，F原子和H原子与氧化层反应生成AlxFyHz或AlxOyFzHn，分类为PIR2。两种PIR机制表现出显著差异。这些结果揭示了不同氟含量的含氟聚合物在原子水平上促进ns-Al点火和燃烧的差异。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.