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

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.

• Authors: Tzu-Ray Shan, Adri C T van Duin, Aidan P Thompson
• Journal: The journal of physical chemistry. A (J Phys Chem A) Vol. 118 Issue 8 Pg. 1469-78 (Feb 27 2014) ISSN: 1520-5215 [Electronic] United States
• PMID: 24479769 (Publication Type: Journal Article)