Prediction of Isothermal Equation of State of an Explosive Nitrate Ester by van der Waals Density Functional Theory

Prediction of Isothermal Equation of State of an Explosive Nitrate Ester by van der Waals Density Functional Theory

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 a...

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Bibliographic Details
Published in:The journal of physical chemistry letters Vol. 1; no. 1; pp. 346 - 348
Main Authors: Landerville, Aaron C, Conroy, Michael W, Oleynik, Ivan I, White, Carter T
Format: Journal Article
Language:English
Published: American Chemical Society 07-01-2010
Subjects:
Statistical Mechanics, Thermodynamics, Medium Effects
Online Access:Get full text
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Summary: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.
ISSN:1948-7185
1948-7185
DOI:10.1021/jz900026j