Molecular packing and NPT-molecular dynamics investigation of the transferability of the RDX intermolecular potential to 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane

Journal of Physical Chemistry B

Volumn 102, Issue 6, 1998, Pages 948-952

  Sorescu, Dan C ^a,c   Rice, Betsy M ^b   Thompson, Donald L ^a  

^a OKLAHOMA STATE UNIVERSITY   (United States)

^b U S ARMY RESEARCH LABORATORY   (United States)

^c UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; CRYSTAL STRUCTURE; CRYSTALS; MATHEMATICAL MODELS; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE; MOLECULES; THERMAL EXPANSION;

ANISOTROPIC EXPANSION; ENERGETIC CRYSTALS; HEXAHYDROTRINITROTRIAZINE; HEXANITROHEXAAZAISOWURTZITANE; ISOTROPIC EXPANSION; MOLECULAR PACKING; THERMAL EXPANSION COEFFICIENT;

MOLECULAR DYNAMICS;

EID: 0032484847     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp973200e     Document Type: Article

References (13)

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2. Miller, R. S. In Decomposition, Combustion and Detonation Chemistry of Energetic Materials; Brill, T. B., Russell, T. P., Tao, W. C., Wardle, R. B., Eds.; Materials Research Society Symposium Proceedings 418; Materials Research Society: Pittsburgh, PA, 1995; p 3.
3. For a compilation of information about HNIW, see: Filliben, Jeff D., Ed. CPIA/M3 Solid Propellant Ingredients Manual; Publication Unit 89; Chemical Propulsion Information Agency, 10630 Little Patuxent Parkway, Suite 202, Columbia, MD, 21044-3200. Distribution authorized to U.S. Government agencies only; test and evaluation; Sep 1994. Other requests for this document shall be referred to the Office of Naval Research, Code ONR-35, Arlington, VA 22217-5000.
4. Chan, M. L.; Carpenter, P.; Hollins, R.; Nadler, M.; Nielsen, A. T.; Nissan, R.; Vanderah, D. J.; Yee, R.; Gilardi, R. D. CPIA-PUB-625, Apr 95, 17P, CPIA Abstract No. X95-07119, AD D606 761. Availability: Distribution authorized to the Department of Defense and DoD contractors only; Critical Technology; March 17, 1995. Other requests shall be referred to the Naval Air Warfare Center Weapons Division (474000D), China Lake, CA 93555-6001. This document contains export-controlled technical data.
5. The X-ray diffraction data corresponds to the hydrated crystal, in which the number and orientation of the water molecules are not resolved (R. D. Gilardi, private communication).
6. Russell, T. P.; Miller, P. J.; Piermarini, G. J.; Block, S.; Gilardi, R.; George, C. AD-C048 931 (92-0134), p 155, Apr 91, CPIA Abstract No. 92, 0149, AD D604 542, C-D, Chemical Propulsion Information Agency, 10630 Little Patuxent Parkway, Suite 202, Columbia, MD 21044-3200.
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8. MP (PCK91) calculations using HF/6-31G** atomic charges determined for HNIW with molecular arrangements consistent with the β-and γ-polymorphic crystallographic configurations predict lattice parameters similar to those that use HF/6-31G** atomic charges assuming the α-hydrate HNIW molecular configuration. Cell edge lengths differ by no more than 0.015 Å, and cell angles differ by less than 0.17°. The electrostatic energies differ by less than 5 kJ/mol.
9. Williams, D. E. PCK91, a Crystal Molecular Packing Analysis Program, Department of Chemistry, University of Louisville, Louisville, KY 40292.
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