Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: High pressure structural, elastic and vibrational properties of green
  energetic oxidizer ammonium dinitramide   Ammonium DiNitramide (ADN) is one of the most promising green energetic
oxidizers for future rocket propellant formulations. In the present work, we
report a detailed theoretical study on structural, elastic, and vibrational
properties of the emerging oxidizer under hydrostatic compression using various
dispersion correction methods to capture weak intermolecular (van der Waals and
hydrogen bonding) interactions. The calculated ground state lattice parameters,
axial compressibilities, and equation of state are in good accord with the
available experimental results. Strength of intermolecular interactions has
been correlated using the calculated compressibility curves and elastic moduli.
Apart from this, we also observe discontinuities in the structural parameters
and elastic constants as a function of pressure. Pictorial representation and
quantification of intermolecular interactions are described by the 3D Hirshfeld
surfaces and 2D finger print maps. In addition, the computed infra-red (IR)
spectra at ambient pressure reveal that ADN is found to have more hygroscopic
nature over Ammonium Perchlorate (AP) due to the presence of strong hydrogen
bonding. Pressure dependent IR spectra show blue- and red-shift of bending and
stretching frequencies which leads to weakening and strengthening of the
hydrogen bonding below and above 5 GPa, respectively. The abrupt changes in the
calculated structural, mechanical, and IR spectra suggest that ADN might
undergo a first order structural transformation to a high pressure phase around
5-6 GPa. From the predicted detonation properties, ADN is found to have high
and low performance characteristics when compared with ammonium based energetic
oxidizers and well-known secondary explosives, respectively.

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The categories of this paper are: acc-phys
32
The categories of this paper are: atom-ph
9
The categories of this paper are: nlin
21
The categories of this paper are: adap-org
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The categories of this paper are: q-fin
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The categories of this paper are: eess
30
The categories of this paper are: q-alg
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The categories of this paper are: math-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: funct-an
3
The categories of this paper are: physics
36
The categories of this paper are: cmp-lg
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The categories of this paper are: comp-gas
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The categories of this paper are: supr-con
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The categories of this paper are: nucl-th
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The categories of this paper are: mtrl-th