Prediction of Isothermal Equation of State of an Explosive Nitrate Ester by van der Waals Density Functional Theory
| Autor: | Michael W. Conroy, Carter T. White, Ivan Oleynik, Aaron Landerville |
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| Rok vydání: | 2009 |
| Předmět: |
Equation of state
Explosive material Thermodynamics Statistical mechanics Energetic material Isothermal process symbols.namesake chemistry.chemical_compound chemistry symbols Physical chemistry General Materials Science Density functional theory Physical and Theoretical Chemistry van der Waals force Nitrate ester |
| Zdroj: | The Journal of Physical Chemistry Letters. 1:346-348 |
| ISSN: | 1948-7185 |
| DOI: | 10.1021/jz900026j |
| Popis: | A new energetic 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. |
| Databáze: | OpenAIRE |
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