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Research and Development of High-performance Explosives
Published on: February 20, 2016
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基于FOX-7的不敏感高爆炸物的设计:一个理论前景
Chandan Kumar Das1, Mriganka Sekhar Manna2, Manas Roy3
1Department of Chemical Engineering, National Institute of Technology Rourkela, Rourkela, Odisha, 769008, India.
Journal of molecular modeling
|November 1, 2023
概括
研究人员在理论上设计了基于FOX-7部分的新型不敏感的高爆炸物. 这些富含的化合物显示出有前途的稳定性和爆炸性质,超过了TNT的稳定性和爆炸性质,这表明了实验合成的潜力.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 能量材料 能量材料
背景情况:
- 研究来自FOX-7结构的新型不敏感高爆炸物 (IHEs).
- 专注于富含的异环化合物,旨在提高安全性和性能.
- 解决了对优化爆炸物的需求,提高了稳定性和引爆特性.
研究的目的:
- 从理论上评估基于FOX-7的新型IHEs的稳定性,灵敏性和爆炸性质.
- 为了分析分子密度,分解的激活能量和键解离能.
- 为了比较设计化合物的性能与已知的炸药,如TNT.
主要方法:
- 使用密度函数理论 (DFT) 与 aug-cc-pVDZ 基础集.
- 使用分子中的原子 (AIM) 方法来评估C-NO2键稳定性和共价性质.
- 执行IR频率和正式收费计算,以进行全面分析.
主要成果:
- 与TNT相比,设计的化合物具有更高的引爆性能.
- 分析包括分子密度和激活能量,在分解过程中将酸转化为酸.
- 通过波恩-奥本海默二次扰动理论 (BSSE) 校正,研究C-NO2键的键解离能.
结论:
- 基于FOX-7的新型化合物显示出作为先进的不敏感高爆炸物的巨大潜力.
- 两个设计的分子具有分子内键,影响它们的特性.
- 理论结果强烈表明,这些化合物需要由专家研究人员进行实验准备和验证.
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