文献类型：期刊文献

英文题名：Microscopic kinetics of scission and reformation in the pyrolysis of nitrocellulose

作者：Liu, Changwei[1];Qian, Haojie[1];Wang, Qing[2];Qiu, Jinkai[1,2];Ding, Yajun[3];Lian, Cheng[1,2];Liu, Honglai[1,2]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai, Peoples R China;[3]Nanjing Univ Sci & Technol, Sch Chem & Chem Engn, Nanjing 210094, Peoples R China

年份：2025

卷号：71

期号：7

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20251418191681);WOS:【SCI-EXPANDED(收录号:WOS:001457596900001)】；

基金：This work was sponsored by the National Key Research and Development Program of China (No. 2019YFC1906702), the Fundamental Research Funds for the Central Universities (No. 2022ZFJH004, and 2024SMECP05), the National Natural Science Foundation of China (No. 22475101), and Young Elite Scientists Sponsorship Program by CAST (No. 2022QNRC001).

语种：英文

外文关键词：kinetic; nitrocellulose; nitrogen content; pyrolysis mechanism; ReaxFF molecular dynamics

摘要：Nitrocellulose (NC) is essential in high-energy propellants, with nitrogen content affecting its pyrolysis rate and thermal stability. This study creates all-atom models of NC with varying nitrogen levels to explore pyrolysis mechanisms and validate them against experimental thermal response data. Results show that RO - NO2 bond cleavage initiates NC decomposition. Lower nitration levels convert nitrogen oxides into carbon-nitrogen compounds, primarily HCN. Additionally, HCHO production is linked to CH2ONO2 group transformation, with low-nitration, high-hydrogen NC reducing HCHO yield. Kinetic parameters for cellulose thermal decomposition indicate that pyrolysis activation energies decrease with nitration levels, demonstrating that nitration significantly lowers the energy barrier for ring-opening. Molecular dynamics simulations reveal pathways for HCHO, NO2, and NO generation during combustion, enhancing understanding of NC combustion mechanisms and safety in explosive applications.