Scholarlink

<p>Given the environmental ubiquity of water, explosives inevitably undergo water exposure throughout their life cycles. Therefore, this study focuses on the implications of water for the thermal decomposition of 1,1-diamino-2,2-dinitroethylene (FOX-7). Thermal analysis techniques including differential scanning calorimetry (DSC) and thermogravimetric-differential scanning calorimetry (TG-DSC), complemented with in situ optical microscopy and high-performance liquid chromatography (HPLC), were applied to explore the thermal behavior of FOX-7 with or without water from the apparent level. The results indicate that there are significant differences in the thermal decomposition characteristics of FOX-7 with different water contents, and tiny water results in extremely rapid reactions. A comparison of the thermal behavior of FOX-7 in open, perforated, and closed crucibles reveals that the thermal decomposition of FOX-7 is sensitive to pressure. Quantum computational chemistry was employed to elucidate the interaction between FOX-7 and H<sub>2</sub>O as well as the catalytic mechanism of water on the initial decomposition steps (hydrogen transfer) of FOX-7 at the molecular level. Then, the kinetic analysis for the thermal decomposition of FOX-7 and FOX-7/H<sub>2</sub>O (1:1 molar ratio) demonstrates distinct variations in kinetic parameters, and the lower predicted values of thermal hazard parameters for FOX-7/H<sub>2</sub>O suggest enhanced thermal risk.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Effects of water on FOX-7 thermal decomposition: integrated experimental and computational analysis

  • 期刊论文

  • 发表日期：

    2025年10月6日

查看全文
  • Qi Liu,
  • Jiayu Lyu,
  • Liping Chen,
  • Caixing Zhang,
  • Min Guo,
  • Zichao Guo,
  • Wanghua Chen

摘要

Given the environmental ubiquity of water, explosives inevitably undergo water exposure throughout their life cycles. Therefore, this study focuses on the implications of water for the thermal decomposition of 1,1-diamino-2,2-dinitroethylene (FOX-7). Thermal analysis techniques including differential scanning calorimetry (DSC) and thermogravimetric-differential scanning calorimetry (TG-DSC), complemented with in situ optical microscopy and high-performance liquid chromatography (HPLC), were applied to explore the thermal behavior of FOX-7 with or without water from the apparent level. The results indicate that there are significant differences in the thermal decomposition characteristics of FOX-7 with different water contents, and tiny water results in extremely rapid reactions. A comparison of the thermal behavior of FOX-7 in open, perforated, and closed crucibles reveals that the thermal decomposition of FOX-7 is sensitive to pressure. Quantum computational chemistry was employed to elucidate the interaction between FOX-7 and H2O as well as the catalytic mechanism of water on the initial decomposition steps (hydrogen transfer) of FOX-7 at the molecular level. Then, the kinetic analysis for the thermal decomposition of FOX-7 and FOX-7/H2O (1:1 molar ratio) demonstrates distinct variations in kinetic parameters, and the lower predicted values of thermal hazard parameters for FOX-7/H2O suggest enhanced thermal risk.