Britt Erica, López Peña Hugo A, Shusterman Jacob M, Sangroula Kunjal, Lao Ka Un, Tibbetts Katharine Moore
Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, United States.
J Phys Chem Lett. 2025 Jan 30;16(4):882-888. doi: 10.1021/acs.jpclett.4c03220. Epub 2025 Jan 18.
Ethylene glycol dinitrate (EGDN) is a nitrate ester explosive widely used in military ordnance and missile systems. This study investigates the decomposition dynamics of the EGDN cation using a comprehensive approach that combines femtosecond time-resolved mass spectrometry (FTRMS) experiments with electronic structure and molecular dynamics computations. We identify three distinct dissociation time scales for the metastable EGDN cation of approximately 40-60 fs, 340-450 fs, and >2 ps. The observed dissociation time scales are rationalized by electronic and geometric relaxation of multiple EGDN conformers. These insights are crucial for advancing knowledge of the initial molecular decomposition processes that are central to the detonation physics of nitrate esters, which can lead to improving safety protocols and optimizing the performance of nitrate ester explosives in various applications.
乙二醇二硝酸酯（EGDN）是一种广泛应用于军事弹药和导弹系统的硝酸酯炸药。本研究采用综合方法，将飞秒时间分辨质谱（FTRMS）实验与电子结构和分子动力学计算相结合，研究了EGDN阳离子的分解动力学。我们确定了亚稳态EGDN阳离子的三个不同解离时间尺度，分别约为40 - 60飞秒、340 - 450飞秒和>2皮秒。观察到的解离时间尺度通过多个EGDN构象体的电子和几何弛豫得到合理解释。这些见解对于推进对初始分子分解过程的认识至关重要，而初始分子分解过程是硝酸酯炸药爆轰物理的核心，有助于改进安全规程并优化硝酸酯炸药在各种应用中的性能。
