Molecular dynamics study of the structures and properties of RDX/GAP propellant

Journal of Hazardous Materials

Volumn 186, Issue 2-3, 2011, Pages 2031-2036

  Li, Miaomiao ^a   Li, Fengsheng ^a   Shen, Ruiqi ^a   Guo, Xiaode ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Binding energy; GAP; Mechanical properties; Molecular dynamics; RDX

Indexed keywords

CAUCHY PRESSURE; CRYSTALLINE SURFACES; CYCLOTRIMETHYLENE TRINITRAMINE; DOUBLE-BASE PROPELLANT; ELASTIC COEFFICIENT; ENERGETIC MATERIAL; ENERGETIC PROPERTIES; GAP; GLYCIDYL AZIDE POLYMER; MOLECULAR DYNAMICS SIMULATIONS; PAIR CORRELATION FUNCTIONS; POISSON'S RATIO; RDX; RDX CRYSTALS; SPECIFIC IMPULSE;

BINDING ENERGY; CRYSTALLINE MATERIALS; DYNAMICS; MOLECULAR DYNAMICS; NUCLEAR ENERGY; POISSON RATIO; POTENTIAL ENERGY; PROPELLANTS;

MECHANICAL PROPERTIES;

CYCLOTRIMETHYLENE TRINITRAMINE PROPELLANT; GLYCIDYL AZIDE POLYMER PROPELLANT; PROPELLANT; UNCLASSIFIED DRUG;

CHEMICAL BINDING; CORRELATION; CRYSTAL; POISSON RATIO; POLYMER; PRESSURE EFFECT; THEORETICAL STUDY;

ARTICLE; BINDING AFFINITY; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CONTROLLED STUDY; ENERGY; MOLECULAR DYNAMICS; PHYSICAL CHEMISTRY; SURFACE PROPERTY;

CRYSTALLIZATION; EXPLOSIVE AGENTS; MODELS, CHEMICAL; POISSON DISTRIBUTION; POLYMERS; STRUCTURE-ACTIVITY RELATIONSHIP; TEMPERATURE; TRIAZINES;

EID: 79751536280     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2010.12.101     Document Type: Article

References (39)

1. Nazare A.N., Asthana S.N., Singh H. Glycidyl azide polymer (GAP) - an energetic component of advanced solid rocket propellants - a review. J. Energy Mater. 1992, 10:43-63.
2. Kubota N., Sonobe T. Combustion mechanism of azide polymer. Propell. Explos. Pyrotech. 1988, 13:172-177.
3. Davidson J., Beckstead M. A mechanism and model for GAP combustion. The 33rd JANNAF Combustion Subcommittee Meeting 1996, 91-100.
4. Selim K., Özkar S., Yilmaz L. Thermal characterization of glycidyl azide polymer (GAP) and GAP-based binders for composite propellants. J. Appl. Polym. Sci. 2000, 77:538-546.
5. Hori K., Kimura M. Combustion mechanism of glycidyl azide polymer. Propell. Explos. Pyrotech. 1996, 21:160-165.
6. Wang T., Li S., Yang B., Huang C., Li Y. Thermal decomposition of glycidyl azide polymer studied by synchrotron photoionization mass spectrometry. J. Phys. Chem. 2007, 111:2449-2455.
7. Tang C.-J., Lee Y., Litzinger T.A. Simultaneous temperature and species measurements of the glycidyl azide polymer (GAP) propellant during laser-induced decomposition. Combust. Flame 1999, 117:244-256.
8. FazlIoglu H., Hacaloglu J. Thermal decomposition of glycidyl azide polymer by direct insertion probe mass spectrometry. J. Anal. Appl. Pyrol. 2002, 63:327-338.
9. Varma I.K. High energy binders: glycidyl azide and allyl azide polymer. Macromol. Symp. 2004, 210:121-129.
10. Choi C.S., Prince E. The crystal structure of cyclotrimethylenetrinitramine. Acta Crystallogr. B 1972, 28:2857-2862.
11. McCrone W.C. Crystallographic data. 32. RDX (cyclotrimethylenetrinitramine). Anal. Chem. 1950, 22:954-955.
12. Rogers J.T. Physical and Chemical Properties of RDX and HMX 1962, Holston Defense Corporation, Kingsport, TN.
13. Parr T., Hanson-Parr D. RDX/GAP/BTTN propellant flame studies. Combust. Flame 2001, 127:1895-1905.
14. Roos B.D., Brill T.B. Thermal decomposition of energetic materials 81. Flash pyrolysis of GAP/RDX/BTTN propellant combinations. Propell. Explos. Pyrotech. 2001, 26:213-220.
15. Flanagan J.E., Woolery D.O., Kistner R.L., Beckstead M.W. Combustion characteristics of GAP/RDX gumstocks. 24th JANNAF Combustion Meeting 1987, 27-38.
16. Litzinger T.A., Lee Y., Tang C.J. An experimental study of nitramine/azide propellant combustion. Solid Propellant Chemistry, Combustion, and Motor Interior Ballistics 2000, 355-379. AIAA. V. Yang (Ed.).
17. Liau Y.C, Yang V., Thynell S.T. Modeling of RDX/GAP propellant combustion with detailed chemical kinetics. Solid Propellant Chemistry, Combustion, and Motor Interior Ballistics 2000, 477-500. AIAA. V. Yang (Ed.).
18. Puduppakkam K.V., Beckstead M.W. RDX/GAP pseudo-propellant combustion modeling. 38th JANNAF Combustion Subcommittee Meeting 2002, 143-156.
19. Liau Y.-C., Thynell S.T., Yang V. Analysis of RDX/GAP propellant combustion with detailed chemistry. 34th JANNAF Combustion Subcommittee Meeting 1997.
20. Sorescu D.C., Rice B.M., Thompson D.L. Intermolecular potential for the hexahydro-1,3,5-trinitro-1,3,5-s-triazine crystal (RDX): a crystal packing, Monte Carlo, and molecular dynamics study. J. Phys. Chem. B 1997, 101:798-808.
21. Sorescu D.C., Rice B.M., Thompson D.L. Theoretical studies of the hydrostatic compression of RDX, HMX, HNIW, and PETN crystals. J. Phys. Chem. B 1999, 103:6783-6790.
22. Sewell T.D., Bennett C.M. Monte Carlo calculations of the elastic moduli and pressure-volume-temperature equation of state for hexahydro-1,3,5-trinitro-1,3,5-triazine. J. Appl. Phys. 2000, 88:88-95.
23. Sewell T.D., Menikoff R., Bedrov D., Smith G.D. A molecular dynamics simulation study of elastic properties of HMX. J. Chem. Phys. 2003, 119:7417-7426.
24. Gee R.H., Roszak S., Balasubramanian K., Fried L.E. Ab initio based force field and molecular dynamics simulations of crystalline TATB. J. Chem. Phys. 2004, 120:7059-7066.
25. Qiu L., Xiao H.-M., Zhu W.-H., Xiao J.-J., Zhu W. Ab initio molecular dynamics studies of crystalline TNAD (trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin). J. Phys. Chem. B 2006, 110:10651-10661.
26. Boyd S., Gravelle M., Politzer P. Nonreactive molecular dynamics force field for crystalline hexahydro-1,3,5-trinitro-1,3,5 triazine. J. Chem. Phys. 2006, 124:104508-104517.
27. Zheng L.q., Thompson D.L. Molecular dynamics simulations of melting of perfect crystalline hexahydro-1,3,5-trinitro-1,3,5-s-triazine. J. Chem. Phys. 2006, 125:84505-84514.
28. Material Studio 3.0 discover/Accelrys, San Diego, CA, 2004.
29. Sun H. An ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds. J. Phys. Chem. B 1998, 102:7338-7364.
30. Sun H., Rigby D. Polysiloxanes: ab initio force field and structural, conformational and thermophysical properties. Spectrochim. Acta A 1997, 53:1301-1323.
31. Sun H. COMPASS: an ab initio force-field optimized for condensed-phase applicationsoverview with details on alkane and benzene compounds. J. Phys. Chem. 1998, 102:7338-7364.
32. Zhu W., Xiao J., Zhu W., Xiao H. Molecular dynamics simulations of RDX and RDX-based plastic-bonded explosives. J. Hazard. Mater. 2009, 164:1082-1088.
33. Xu X.-J., Xiao H.-M., Xiao J.-J., Zhu W., Huang H., Li J.-S. Molecular dynamics simulations for pure e{open}-CL-20 and e{open}-CL-20-based PBXs. J. Phys. Chem. 2006, 110:7203-7207.
34. Qiu L., Zhu W.-H., Xiao J.-J., Zhu W., Xiao H.-M., Huang H., Li J.-S. Molecular dynamics simulations of trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin-based polymer-bonded explosives. J. Phys. Chem. 2007, 111:1559-1566.
35. Andersen H.C. Molecular dynamics simulations at constant pressure and/or temperature. J. Chem. Phys. 1980, 72:2384-2393.
36. Weiner J.H. Statistical Mechanics of Elasticity 2002, John Wiley, New York.
37. Pugh S.F. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag. Ser. 1954, 7(45):823-843.
38. Weiner J.H. Statistical Mechanics of Elasticity 1983, JohnWiley, New York.
39. Tian D., Liu J. Energetics Calculation of Chemical Propellants 1999, Henan Scientific and Technical Publishers, Zhengzhou.