High-Energy-Density Material with Magnetically Modulated Ignition

James E. Allen; Sergey V. Zybin; Sergey I. Morozov; Owen T. O’Sullivan; Colton Kawamura; David E. Waxler; Joseph P. Hooper; William A. Goddard; Michael J. Zdilla

doi:10.1021/jacs.3c10621

High-Energy-Density Material with Magnetically Modulated Ignition

James E. Allen
, Sergey V. Zybin
, Sergey I. Morozov
, Owen T. O’Sullivan
, Colton Kawamura
, David E. Waxler
, Joseph P. Hooper
, William A. Goddard
, Michael J. Zdilla

Temple University
California Institute of Technology
South Ural State University
Naval Postgraduate School
Temple University
Georgia State University

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

Preparation of a redox-frustrated high-energy-density energetic material is achieved by gentle protolysis of Mn[N(SiMe₃)₂]₂ with the perchlorate salt of the tetrazolamide [H₂N^tBuMeTz]ClO₄ (Tz = tetrazole), yielding the Mn₆N₆ hexagonal prismatic cluster, Mn₆(μ₃-NTz^tBuMe)₆(ClO₄)₆. Quantum mechanics-based molecular dynamics simulations of the decomposition of this molecule predict that magnetic ordering of the d⁵ Mn²⁺ ions influences the pathway and rates of decomposition, suggesting that the initiation of decomposition of the bulk material might be significantly retarded by an applied magnetic field. We report here experimental tests of the prediction showing that the presence of a 0.5 T magnetic field modulates the ignition onset temperature by +10.4 ± 3.9 °C (from 414 ± 4 °C), demonstrating the first example of a magnetically modulated explosive.

langue originale	Anglais
Pages (de - à)	4500-4507
Nombre de pages	8
journal	Journal of the American Chemical Society
Volume	146
Numéro de publication	7
Les DOIs	https://doi.org/10.1021/jacs.3c10621
état	Publié - 21 févr. 2024
Modification externe	Oui

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10.1021/jacs.3c10621

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title = "High-Energy-Density Material with Magnetically Modulated Ignition",

abstract = "Preparation of a redox-frustrated high-energy-density energetic material is achieved by gentle protolysis of Mn[N(SiMe3)2]2 with the perchlorate salt of the tetrazolamide [H2NtBuMeTz]ClO4 (Tz = tetrazole), yielding the Mn6N6 hexagonal prismatic cluster, Mn6(μ3-NTztBuMe)6(ClO4)6. Quantum mechanics-based molecular dynamics simulations of the decomposition of this molecule predict that magnetic ordering of the d5 Mn2+ ions influences the pathway and rates of decomposition, suggesting that the initiation of decomposition of the bulk material might be significantly retarded by an applied magnetic field. We report here experimental tests of the prediction showing that the presence of a 0.5 T magnetic field modulates the ignition onset temperature by +10.4 ± 3.9 °C (from 414 ± 4 °C), demonstrating the first example of a magnetically modulated explosive.",

author = "Allen, \{James E.\} and Zybin, \{Sergey V.\} and Morozov, \{Sergey I.\} and O{\textquoteright}Sullivan, \{Owen T.\} and Colton Kawamura and Waxler, \{David E.\} and Hooper, \{Joseph P.\} and Goddard, \{William A.\} and Zdilla, \{Michael J.\}",

note = "Publisher Copyright: {\textcopyright} 2024 American Chemical Society.",

year = "2024",

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day = "21",

doi = "10.1021/jacs.3c10621",

language = "English",

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T1 - High-Energy-Density Material with Magnetically Modulated Ignition

AU - Allen, James E.

AU - Zybin, Sergey V.

AU - Morozov, Sergey I.

AU - O’Sullivan, Owen T.

AU - Kawamura, Colton

AU - Waxler, David E.

AU - Hooper, Joseph P.

AU - Goddard, William A.

AU - Zdilla, Michael J.

PY - 2024/2/21

Y1 - 2024/2/21

N2 - Preparation of a redox-frustrated high-energy-density energetic material is achieved by gentle protolysis of Mn[N(SiMe3)2]2 with the perchlorate salt of the tetrazolamide [H2NtBuMeTz]ClO4 (Tz = tetrazole), yielding the Mn6N6 hexagonal prismatic cluster, Mn6(μ3-NTztBuMe)6(ClO4)6. Quantum mechanics-based molecular dynamics simulations of the decomposition of this molecule predict that magnetic ordering of the d5 Mn2+ ions influences the pathway and rates of decomposition, suggesting that the initiation of decomposition of the bulk material might be significantly retarded by an applied magnetic field. We report here experimental tests of the prediction showing that the presence of a 0.5 T magnetic field modulates the ignition onset temperature by +10.4 ± 3.9 °C (from 414 ± 4 °C), demonstrating the first example of a magnetically modulated explosive.

AB - Preparation of a redox-frustrated high-energy-density energetic material is achieved by gentle protolysis of Mn[N(SiMe3)2]2 with the perchlorate salt of the tetrazolamide [H2NtBuMeTz]ClO4 (Tz = tetrazole), yielding the Mn6N6 hexagonal prismatic cluster, Mn6(μ3-NTztBuMe)6(ClO4)6. Quantum mechanics-based molecular dynamics simulations of the decomposition of this molecule predict that magnetic ordering of the d5 Mn2+ ions influences the pathway and rates of decomposition, suggesting that the initiation of decomposition of the bulk material might be significantly retarded by an applied magnetic field. We report here experimental tests of the prediction showing that the presence of a 0.5 T magnetic field modulates the ignition onset temperature by +10.4 ± 3.9 °C (from 414 ± 4 °C), demonstrating the first example of a magnetically modulated explosive.

UR - https://www.scopus.com/pages/publications/85185709114

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DO - 10.1021/jacs.3c10621

M3 - Article

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AN - SCOPUS:85185709114

SN - 0002-7863

VL - 146

SP - 4500

EP - 4507

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 7

ER -

High-Energy-Density Material with Magnetically Modulated Ignition

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