火炸药学报2026，Vol.49Issue(4)：391-404,14.DOI:10.14077/j.issn.1007-7812.202602007
基于ReaxFF MD的AlH3基高能推进剂与Al基推进剂热解氧化机理对比
Comparative Study of Pyrolytic-Oxidation Mechanism of AlH3-Based High Energy Propellant and Al-Based Propellant Based on ReaxFF MD
摘要
Abstract
To evaluate the potential of AlH3 as an alternative metallic fuel to Al and compare their pyrolysis oxidation behav-iors,Al-and AlH3-based propellant(ASP,AHSP)systems containing GAP/NG/BTTN/HMX/CL-20 were built.High tempera-ture pyrolysis oxidation of Al-based propellant(ASP)and AlH3-based propellant(AHSP)were simulated via ReaxFF molecular dynamics.The pyrolysis oxidation mechanisms were revealed by analyzing temperature,potential energy,RDFs,intermedi-ates,bonds,products and morphology of systems with different particle sizes and contents.The results show that AHSP pres-ents a more intense pyrolysis than that of ASP.Its unique characteristic of dehydrogenation and Al re-agglomeration pathway generates active Al intermediates and hydrogen in the initial reaction stage.Al atoms in AHSP migrate and agglomerate more significantly with faster core oxidation and larger cavities.AHSP shows a faster temperature increase than ASP during the early reaction phase,while there is 220K lower in the late stage.Key intermediates(OH,NO2,AlO)form faster,and the reaction proceeds earlier.AHSP yields more H2O and less CO2,N2.This work clarifies the mechanism difference caused by AlH3 repla-cing Al from the micro-scale view point,proving AHSP is superior to ASP in reaction rate,intermediates and gaseous products.关键词
物理化学/分子动力学/Al/AlH3/固体推进剂/热解氧化/三氢化铝/ReaxFFKey words
physical chemistry/molecular dynamics/Al/AlH3/solid propellant/pyrolytic-oxidation/aluminum hydried/Re-axFF分类
军事科技引用本文复制引用
王鼎一,刘建忠,柴拉根,杨卫娟,周俊虎,李和平,王海鸥,王西博,何勇攀,冯牧野,温正城,李偲加,刘习坤..基于ReaxFF MD的AlH3基高能推进剂与Al基推进剂热解氧化机理对比[J].火炸药学报,2026,49(4):391-404,14.基金项目
国家自然科学基金(No.U2441282) （No.U2441282）
中国载人空间站工程空间科学与应用项目(No.KJZ-YY-NRS0603) （No.KJZ-YY-NRS0603）
