@inproceedings{a84ae079fbc94775b3166828249e7b47,
title = "Thermal decomposition of hydroxylammonium nitrate: Reaxff training set development for molecular dynamics simulations",
abstract = "A ReaxFF reactive force field training set has been developed for the thermal decomposition of hydroxylammonium nitrate (HAN). The training set consists of geometries, partial atomic charges, and energy barriers for a number of reactions relevant to HAN thermal decomposition. Geometries and partial atomic charges were calculated in both the gas phase and in solution at the M06-2X/aug-cc-pVTZ level of theory. The SMD-GIL solvent model was used to approximate a high concentration of HAN in solution. Transition states for elementary reactions were found at the GIL/ωB97X-D/6-311++G** level of theory. An important autocatalytic pathway for the regeneration of HONO in HAN decomposition is discussed. The training set from this work can be used to train a ReaxFF force field capable of conducting reactive molecular dynamics simulations of HAN thermal decomposition.",
author = "Depew, {Daniel D.} and Wang, {Joseph J.} and Parmar, {Shehan M.} and Chambreau, {Steven D.} and Dmitry Bedrov and Duin, {Adri van} and Vaghjiani, {Ghanshyam L.}",
note = "Publisher Copyright: {\textcopyright} 2019 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.; AIAA Propulsion and Energy Forum and Exposition, 2019 ; Conference date: 19-08-2019 Through 22-08-2019",
year = "2019",
doi = "10.2514/6.2019-4367",
language = "English (US)",
isbn = "9781624105906",
series = "AIAA Propulsion and Energy Forum and Exposition, 2019",
publisher = "American Institute of Aeronautics and Astronautics Inc, AIAA",
booktitle = "AIAA Propulsion and Energy Forum and Exposition, 2019",
}