在高温和高压下对FOX-7分解反应的分子动力学模拟
Dandan Li1, Wenpeng Wang2, Jingzhao Cao1
1School of Science, Xi'an University of Posts and Telecommunications, Xi'an, 710121, China.
Journal of molecular modeling
|October 4, 2025
概括
高温和高压将FOX-7分解成各种产品,其中 (N2) 是最丰富的. 分解路径和产品产量受到温度和压力的影响,为能量材料行为提供了洞察力.
科学领域:
- 计算化学和材料科学.
- 研究在极端条件下能量材料的分解.
背景情况:
- 福克斯-7是一种有能量材料,在极端条件下其分解行为尚未完全理解.
- 了解分解机制对于能量材料的安全性和性能评估至关重要.
研究的目的:
- 在高温 (2750-3750 K) 和高压 (0-50 GPa) 下研究FOX-7的热分解.
- 揭示FOX-7分解的热力学演变和产品形成机制.
- 为了阐明FOX-7的初始分解途径.
主要方法:
- 使用ReaxFF-lg反应力场分子动力学模拟.
- 模拟使用大型原子/分子大规模并行模拟器 (LAMMPS) 进行.
- 系统受到不同的温度和压力,记录了原子轨迹和热力学数据.
主要成果:
- 分解产品包括NO2,NO,N2,H2O,CO2,HNCO,H2,CO和NH3.3等.
- 2始终是最丰富的产品,而HNCO是最少的产品.
- 产品产量通常随温度增加,随压力降低,除了NH3这样的例外.
结论:
- 该研究揭示了FOX-7在极端条件下的复杂分解途径和产品分布.
- 最初的分解包括C-NO2裂变,N-O破裂和N-H解离.
- 这些发现为了解FOX-7和类似的能量材料的行为提供了有价值的数据.
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