Hydrostatic Compression of 2,4,6,8,10,12 hexanitrohexaaza isowurtzitane (CL20) Co Crystals

Abstract

The pressure response of co-crystals of 2,4,6,8,10,12-hexanitrohexaaza-isowurtzitane (CL20) has been determined using quantum molecular dynamics simulations. Co-crystals of CL20 with guest molecules including 2,4,6-trinitrotoluene (TNT), 1,3-dinitrobenzene (DNB), benzotrifuroxan (BTF), and 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX) were studied and for each system the high pressure (to 50 GPa) unit cell parameters, bulk modulus, and estimates of the shock, particle, and sound velocities are provided.

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Document Details

Document Type
Technical Report
Publication Date
Dec 01, 2016
Accession Number
AD1022936

Entities

People

  • Decarlos Taylor
  • Steve Hunter

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Bulk Modulus
  • Cell Structure
  • Computational Science
  • Density Functional Theory
  • Energetic Materials
  • Explosives
  • High Pressure
  • Materials
  • Materials Science
  • Mechanical Properties
  • Military Research
  • Molecular Dynamics
  • Phase Transformations
  • Quantum Mechanics
  • Rdx
  • Simulations
  • Tnt

Fields of Study

  • Chemistry

Readers

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  • Quantum Chemistry

Technology Areas

  • Quantum Computing