Prediction of Isothermal Equation of State of an Explosive Nitrate Ester by van der Waals Density Functional Theory
NAVAL RESEARCH LAB WASHINGTON DC CHEMISTRY DIV
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A newenergetic material, nitrate ester 1 NEST-1, has shown promise as a powerful, technologically attractive explosive. Its physical properties under compression, however, are currently unknown. Accurate density functional calculations together with a reliable empirical van der Waals correction are employed to predict the isothermal hydrostatic equation of state for this material prior to any known experimental results. The accuracy of results obtained from this approach was tested against experimentally known NEST-1 equilibrium properties and found to be excellent.
- Physical Chemistry
- Statistics and Probability
- Ammunition and Explosives