敏感炸药硝酸乙二醇的超快解离动力学

IF 4.8 2区化学 Q2 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry Letters Pub Date : 2025-01-18 DOI:10.1021/acs.jpclett.4c03220

Erica Britt, Hugo A. López Peña, Jacob M. Shusterman, Kunjal Sangroula, Ka Un Lao, Katharine Moore Tibbetts

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引用次数: 0

摘要

乙二醇硝酸酯（EGDN）是一种广泛应用于军械和导弹系统的硝酸酯炸药。本研究利用飞秒时间分辨质谱（FTRMS）实验、从头算电子结构和分子动力学计算相结合的综合方法研究了EGDN阳离子的分解动力学。我们确定了三种不同的解离时间尺度，大约40 - 60fs， 340 - 450fs和>； 2ps。观察到的解离时间尺度是由多个EGDN构象的电子和几何弛豫来合理化的。这些见解对于推进对硝酸酯爆炸物理核心的初始分子分解过程的了解至关重要，这可以导致改进安全协议并优化硝酸酯炸药在各种应用中的性能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Ultrafast Dissociation Dynamics of the Sensitive Explosive Ethylene Glycol Dinitrate

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Ultrafast Dissociation Dynamics of the Sensitive Explosive Ethylene Glycol Dinitrate

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 ab initio 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.

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来源期刊

The Journal of Physical Chemistry Letters CHEMISTRY, PHYSICAL-NANOSCIENCE & NANOTECHNOLOGY

CiteScore

9.60

自引率

7.00%

发文量

1519

审稿时长

1.6 months

期刊介绍： The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.