Mechanistic Studies of [AlCp*]4 Combustion

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Alnemrat_Mechanistic_Studies.pdf (2.03 MB)
Authors
Tang, Xin
DeLisio, Jeffery B.
Alnemrat, Sufian
Hicks, Zachary
Stevens, Lauren
Stoltz, Chad A.
Hooper, Joseph P.
Eichhorn, Bryan W.
Zachariah, Michael R.
Bowen, Kit H.
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Date of Issue
2018-07-05
Date
July 5, 2018
Publisher
ACS Publications
Language
Abstract
The combustion mechanism of [AlCp*]4 (Cp* = pentamethylcyclopentadienyl), a ligated aluminum(I) cluster, was studied by a combination of experimental and theoretical methods. Two complementary experimental methods, temperature-programmed reaction and T-jump time-of-flight mass spectrometry, were used to investigate the decomposition behaviors of [AlCp*]4 in both anaerobic and oxidative environments, revealing AlCp* and Al2OCp* to be the major decomposition products. The observed product distribution and reaction pathways are consistent with the prediction from molecular dynamics simulations and static density functional theory calculations. These studies demonstrated that experiment and theory can indeed serve as complementary and predictive means to study the combustion behaviors of ligated aluminum clusters and may help in engineering stable compounds as candidates for rocket propellants.
Type
Conference Paper
Description
The article of record as published may be found at https://doi.org/10.1021/acs.inorgchem.8b00589
URI
https://hdl.handle.net/10945/65692
Series/Report No
Department
Physics
Organization
Naval Postgraduate School
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NPS Report Number
Sponsors
Defense Threat Reduction Agency (DTRA)
Air Force Office of Scientific Research (AFOSR)
Funder
Grant No. HDTRA1-15-1-0031
Grant No. FA9550-15-1-0259
Format
8 p.
Citation
Tang, Xin, et al. "Mechanistic Studies of [AlCp*] 4 Combustion." Inorganic chemistry 57.14 (2018): 8181-8188.
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This publication is a work of the U.S. Government as defined in Title 17, United States Code, Section 101. As such, it is in the public domain, and under the provisions of Title 17, United States Code, Section 105, it may not be copyrighted.
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