Insight into HTPB pyrolysis mechanism under high-temperature: A reactive molecular dynamics study

IF 5.8 2区 化学 Q1 CHEMISTRY, ANALYTICAL
Jiaqi Tian , Hao Zhu , Ruizhi Li , Guobiao Cai
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引用次数: 0

Abstract

Hydroxyl-terminated polybutadiene (HTPB) is widely utilized in solid and hybrid rocket propellants due to its mechanical properties and combustion performance. Insight into its pyrolysis process is key to enhancing combustion efficiency in rocket engines. This study employs ReaxFF molecular dynamics (MD) simulations to explore the pyrolysis mechanism of HTPB under extreme conditions, with temperatures ranging from 1000 K to 2000 K. The results identify the primary degradation products and elucidate their formation mechanisms. The simulation reveals that C-C bond cleavage at polymerization sites is the initial step, followed by the formation of linear oligomers and butadiene. Subsequent reactions, including hydrogenation and dehydrogenation, lead to the generation of smaller molecular species. The kinetic analysis confirms that HTPB pyrolysis follows first-order reaction kinetics, with an activation energy of 8.12 kcal/mol. The findings are compared with existing experimental data, highlighting the influence of thermal environments on pyrolysis mechanisms and product distributions.
高温下 HTPB 热解机理的深入研究:反应分子动力学研究
羟基封端聚丁二烯(HTPB)因其机械性能和燃烧性能而被广泛用于固体和混合火箭推进剂。深入了解其热解过程是提高火箭发动机燃烧效率的关键。本研究采用 ReaxFF 分子动力学(MD)模拟来探索 HTPB 在 1000 K 至 2000 K 极端条件下的热解机理。结果确定了主要降解产物,并阐明了其形成机制。模拟结果表明,聚合点的 C-C 键裂解是第一步,随后形成线性低聚物和丁二烯。随后的反应,包括氢化和脱氢,导致生成更小的分子种类。动力学分析证实 HTPB 热解遵循一阶反应动力学,活化能为 8.12 kcal/mol。研究结果与现有实验数据进行了比较,突出了热环境对热解机制和产物分布的影响。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
9.10
自引率
11.70%
发文量
340
审稿时长
44 days
期刊介绍: The Journal of Analytical and Applied Pyrolysis (JAAP) is devoted to the publication of papers dealing with innovative applications of pyrolysis processes, the characterization of products related to pyrolysis reactions, and investigations of reaction mechanism. To be considered by JAAP, a manuscript should present significant progress in these topics. The novelty must be satisfactorily argued in the cover letter. A manuscript with a cover letter to the editor not addressing the novelty is likely to be rejected without review.
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