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在高温和高压下分解5- ((Dinitromethylene) -4,5-dihydro-1H-1,2,4-triazole:一个分子动力学研究

Dandan Li¹, Wenpeng Wang¹, Xinwei Cao²

¹School of Science, Xi'an University of Posts and Telecommunications, Xi'an, 710121, China.

Journal of molecular graphics & modelling

|October 13, 2025

概括

在极端条件下研究了FOX-7衍生物的热分解. 高温加速分解,而高压通常会抑制分解,除了氨形成.

科学领域:

能量材料科学能量材料科学
计算化学计算化学
化学动力学化学动力学

背景情况:

5甲) -4,5-二-1H-1,2,4-三 (DNMDHT) 是高能材料FOX-7的衍生物.
了解在极端条件下能量材料的分解机制对于安全和设计至关重要.
反应分子动力学模拟提供了一种强大的工具,可以在分子层面探测复杂的化学反应.

研究的目的:

在高温和高压条件下系统地研究DNMDHT的热分解机制.
阐明温度和压力对分解路径和产品产量的影响.
为新能源材料的设计和安全评估提供基本见解.

主要方法:

使用了ReaxFF-lg反应分子动力学模拟.
在两个不同的模式下进行模拟:高温 (25003500 K) 和高温高压 (3000 K,050 GPa) 组合.
分析重点是债券裂变,反应途径以及稳定产品和关键中间体的识别.

主要成果:

确定了两个主要的分解途径,涉及高压下初始凝结和聚合,随后是连续的键裂解.
稳定的产品包括H2O,CO2,N2,H2和NH3. 关键的中间体是NO2,NO和CO.
氨的产量随着压力的增加而单调地增加,而其他产品的产量随着压力的增加而减少.
温度加快了分解动力学,而压力通常会抑制它,除了NH3.

结论:

这项研究揭示了温度和压力之间的复杂相互作用,控制了DNMDHT的分解.
压力对大多数分解产品具有抑制作用,与温度的加速作用形成鲜明对比.
这些发现为开发和安全处理基于FOX-7衍生物的先进能量材料提供了关键指导.

关键词:

这是FOX-7的衍生品.能量物质是一种能量物质.高温和高压的高温和压力.热分解热分解

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