Update to Computational Aspects of Nitrogen-Rich HEDMs

Abstract

Further computational studies and improved methods leading to prediction of properties and behavior of high-nitrogen materials continue as both computational capabilities and methods advance. As detailed in the 2007 book chapter titled Computational Aspects of Nitrogen-Rich HEDMs [Rice BM, Byrd EFC, Mattson WD. Struct Bond. 2007;125:153194], a multitude of models were developed to predict key performance properties of energetic materials that include numerous high-nitrogen systems based on atomistic quantum mechanical simulations. In this report we will provide updates to these developments. Additionally, a number of theoretical studies have since been undertaken to explore the structure and behavior of novel condensed phases of polymeric nitrogen. This work shall outline advances in the field since its first publication in 2007.

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Document Details

Document Type
Technical Report
Publication Date
Apr 01, 2016
Accession Number
AD1007557

Entities

People

  • Betsy M. Rice
  • Edward F.C. Byrd
  • William D. Mattson

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Alkali Metals
  • Crystal Structure
  • Density Functional Theory
  • Electron Density
  • Electrons
  • Energetic Materials
  • Energy
  • Equations
  • Heat Of Formation
  • High Pressure
  • Materials
  • Melting Point
  • Military Research
  • Nitrogen
  • Petn
  • Simulations
  • Three Dimensional

Readers

  • Library and Information Science
  • Quantum Chemistry
  • Team-Based Human-Centered Cognitive Task Decision Making and Information Performance.

Technology Areas

  • Quantum Computing