Molecular Packing and NPT-Molecular Dynamics Investigation of the Transferability of the RDX Intermolecular Potential to 2,4,6,8,1O,12- Hexanitrohexaazaisowurtzitane (HNIW).

Abstract

We have explored the degree to which an intermolecular potential for the explosive hexahydro-1,3,5-trinitro-1,3,5-s- triazine (RDX) is transferable for predictions of crystal structures (within the approximation of rigid molecules) of a similar chemical system-in this case, polymorphic phases of the 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (HNIW) crystal. Molecular packing and isothermal-isobaric molecular dynamics calculations performed with this potential reproduce the main crystallographic feature of the epsilon, Beta-, and Gamma-HNFW crystals. Thermal expansion coefficients calculated using the present model predict near isotropic expansion for the epsilon-, Beta and Gamma-HNIW crystal phases and anisotropic expansion for Beta-HNIW.

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Document Details

Document Type
Technical Report
Publication Date
May 01, 1998
Accession Number
ADA344341

Entities

People

  • Betsy M. Rice
  • Don C. Sorescu
  • Donoald L. Thompson

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • C4I
  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Chemistry
  • Coefficients
  • Crystal Structure
  • Diffraction
  • Dynamics
  • Electrostatic Charge
  • Energetic Materials
  • Euler Angles
  • Materials
  • Measurement
  • Military Research
  • Molecular Dynamics
  • Potential Energy
  • Simulations
  • Thermal Expansion
  • X Rays
  • X-Ray Diffraction

Fields of Study

  • Chemistry

Readers

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  • Materials Science and Engineering.
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