Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition

Tzu Ray Shan, Adri C.T. Van Duin, Aidan P. Thompson

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

We have developed a new ReaxFF reactive force field parametrization for ammonium nitrate. Starting with an existing nitramine/TATB ReaxFF parametrization, we optimized it to reproduce electronic structure calculations for dissociation barriers, heats of formation, and crystal structure properties of ammonium nitrate phases. We have used it to predict the isothermal pressure-volume curve and the unreacted principal Hugoniot states. The predicted isothermal pressure-volume curve for phase IV solid ammonium nitrate agreed with electronic structure calculations and experimental data within 10% error for the considered range of compression. The predicted unreacted principal Hugoniot states were approximately 17% stiffer than experimental measurements. We then simulated thermal decomposition during heating to 2500 K. Thermal decomposition pathways agreed with experimental findings.

Original languageEnglish (US)
Pages (from-to)1469-1478
Number of pages10
JournalJournal of Physical Chemistry A
Volume118
Issue number8
DOIs
StatePublished - Feb 27 2014

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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