Ultrafast Dissociation Dynamics of the Sensitive Explosive Ethylene Glycol Dinitrate

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

doi:10.1021/acs.jpclett.4c03220

Ultrafast Dissociation Dynamics of the Sensitive Explosive Ethylene Glycol Dinitrate

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

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Abstract

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.

Original language	English
Pages (from-to)	882-888
Number of pages	7
Journal	Journal of Physical Chemistry Letters
Volume	16
Issue number	4
DOIs	https://doi.org/10.1021/acs.jpclett.4c03220
State	Published - Jan 30 2025

Funding

This work was supported by the U.S. Army Research Office through Contract W911NF-19-1-0099. Hugo A. Lo\u0301pez Pen\u0303a and Jacob M. Shusterman acknowledge the generous support of Altria Graduate Research Fellowships.

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abstract = "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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AU - Lao, Ka Un

AU - Tibbetts, Katharine Moore

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AB - 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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Ultrafast Dissociation Dynamics of the Sensitive Explosive Ethylene Glycol Dinitrate

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