Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 118, Issue 8, Pages 1469-1478Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp408397n
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Funding
- Department of Energy's Advanced Simulation and Computing
- Sandia National Laboratories' Laboratory Directed Research and Development
- U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
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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.
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