Monte Carlo calculations of the physical properties of RDX, {beta}-HMX, and TATB

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Atomistic Monte Carlo simulations in the NpT ensemble are used to calculate the physical properties of crystalline RDX, {beta}-HMX, and TATB. Among the issues being considered are the effects of various treatments of the intermolecular potential, inclusion of intramolecular flexibility, and simulation size dependence of the results. Calculations of the density, lattice energy, and lattice parameters are made over a wide range of pressures; thereby allowing for predictions of the bulk and linear coefficients of isothermal expansion of the crystals. Comparison with experiment is made where possible.

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50 p.

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Sewell, T. D. September 1997.

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Description

Atomistic Monte Carlo simulations in the NpT ensemble are used to calculate the physical properties of crystalline RDX, {beta}-HMX, and TATB. Among the issues being considered are the effects of various treatments of the intermolecular potential, inclusion of intramolecular flexibility, and simulation size dependence of the results. Calculations of the density, lattice energy, and lattice parameters are made over a wide range of pressures; thereby allowing for predictions of the bulk and linear coefficients of isothermal expansion of the crystals. Comparison with experiment is made where possible.

Physical Description

50 p.

Notes

OSTI as DE97008734

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  • Meeting of the topical group on shock compression of condensed matter of the American Physical Society, Amherst, MA (United States), 27 Jul - 1 Aug 1997

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  • Other: DE97008734
  • Report No.: LA-UR--97-2946
  • Report No.: CONF-970707--8
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 522767
  • Archival Resource Key: ark:/67531/metadc694753

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  • September 1997

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  • Aug. 14, 2015, 8:43 a.m.

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  • Feb. 29, 2016, 4:18 p.m.

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Sewell, T. D. Monte Carlo calculations of the physical properties of RDX, {beta}-HMX, and TATB, article, September 1997; New Mexico. (digital.library.unt.edu/ark:/67531/metadc694753/: accessed April 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.