Structure, Thermodynamics, and Energy Content of Perchlorate Containing Manganese-Clusters

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Abstract:

This thesis uses density functional theory calculations to examine the electronic structureand thermochemistry of a new manganese-perchlorate cluster recently synthesized by Zdilla andcoworkers. The cluster is atypical for an energetic material, consisting of tetrazene and perchlorate groups around a cage-like core of manganese and nitrogen. Calculations indicate that the manganese in the clustercore are in an Mn(II) oxidation state and oriented in a high-spin configuration. Ab initio thermodynamic calculations combined with an equilibrium thermochemical code predict a heat of combustion of 2.97kcal/mol for the cluster in its solid-state structure. The adiabatic flame temperature is predicted to be 1363K, with Mn primarily reacting to MnO. During combustion in air, the cluster/solvent system is predicted toproduce MnO until below 1100 K, where it oxidizes further into MnO2 by reducing NO2.

Author(s):
Kawamura, Colton
Author Organization(s):
NAVAL POSTGRADUATE SCHOOL MONTEREY CA
Funding Organization(s):
Publication Date:
2020 Sep 01
Pagination:
0

Security Markings

RECORD

Collection: TRECMS
Subject Terms
Modernization Areas:
Quantum Science and Computing
Communities of Interest:
Energy and Power Technologies
Descriptor(s):
density functional theory, heat of formation, computational science, energetic materials, thermodynamics, electron density, electrons, combustion, ground state, quantum numbers, adiabatic flames, angular momentum, cartesian coordinates, chemistry, equations, heat of combustion, materials
Subject Categories:
Physics; Chemistry
Update Date:
2021 Apr 09