Thermal decomposition of hydroxylammonium nitrate: Reaxff training set development for molecular dynamics simulations

Daniel D. Depew, Joseph J. Wang, Shehan M. Parmar, Steven D. Chambreau, Dmitry Bedrov, Adri van Duin, Ghanshyam L. Vaghjiani

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

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.

Original languageEnglish (US)
Title of host publicationAIAA Propulsion and Energy Forum and Exposition, 2019
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
ISBN (Print)9781624105906
DOIs
StatePublished - 2019
EventAIAA Propulsion and Energy Forum and Exposition, 2019 - Indianapolis, United States
Duration: Aug 19 2019Aug 22 2019

Publication series

NameAIAA Propulsion and Energy Forum and Exposition, 2019

Conference

ConferenceAIAA Propulsion and Energy Forum and Exposition, 2019
CountryUnited States
CityIndianapolis
Period8/19/198/22/19

All Science Journal Classification (ASJC) codes

  • Energy(all)
  • Aerospace Engineering
  • Electrical and Electronic Engineering
  • Control and Systems Engineering
  • Mechanical Engineering

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