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Accession Number:

AD1209925

Title:

Effects of Electric Fields on High Explosives as Determined by Density Functional Theory

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Report Date:

2022-08-16

Abstract:

This report describes the changes that four representative molecular high explosives (HEs) undergo upon exposure to applied electric fields, as determined using density functional theory. The electric fields were varied in magnitude and orientation with respect to the molecule. Pictures will be presented that show changes in the optimized electron density due to the applied electric fields. These changes will enable better understanding of how electric fields can be used to start the process of HE decomposition. An example of the decomposition was looked at for each HE, namely the breaking of a bond to release -NO2 from the molecule. These products were optimized both with and without applied electric fields as part of the process to obtain transition state geometries and energies to determine the effect of the applied electric field on the activation energy to decomposition, which is related to the sensitivity of the HEs.

Pages:

62

File Size:

5.52MB

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Distribution Statement:

Approved For Public Release

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