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

Abstract

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.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2010
Accession Number
ADA512334

Entities

People

  • Aaron C. Landerville
  • Carter T. White
  • Ivan I Oleynik
  • Michael W. Conroy

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Bulk Modulus
  • Chemistry
  • Compression
  • Compression Ratio
  • Density Functional Theory
  • Electronic Mail
  • Energetic Materials
  • Equations
  • Equations Of State
  • Esters
  • Explosives
  • Materials
  • Measurement
  • Military Research
  • Petn
  • Physical Properties
  • Statistical Mechanics

Fields of Study

  • Physics

Readers

  • Analytical Chemistry
  • Combustion Dynamics and Shock Wave Physics.
  • Quantum Chemistry