Structural stability of nano-sized crystals of HMX: A molecular dynamics simulation study

Applied Surface Science

Volumn 258, Issue 7, 2012, Pages 2226-2230

  Akkbarzade, H ^a   Parsafar, G A ^a,b   Bayat, Y ^a  

^a HAKIM SABZEVARI UNIVERSITY   (Iran)

^b SHARIF UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

HMX nanoparticle; Molecular dynamics; Structural stability; Sublimation enthalpy

Indexed keywords

ENTHALPY; NANOPARTICLES; POTENTIAL ENERGY; STABILITY; SUBLIMATION;

HEAT OF SUBLIMATION; INTERACTION POTENTIALS; MOLECULAR DYNAMICS METHODS; MOLECULAR DYNAMICS SIMULATIONS; NANO-SIZED CRYSTALS; STRUCTURAL STABILITIES; SUBLIMATION ENTHALPY; TOTAL INTERACTION ENERGY;

MOLECULAR DYNAMICS;

EID: 84855525377     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2011.08.101     Document Type: Article

References (33)

1. J. Jung, and M. Perrot Particle design using supercritical fluids: literature and patent survey J. Supercrit. Fluids 20 2001 179
2. O.A. Nafday, R. Pitchimani, B.L. Weeks, and J. Haaheim Patterning high explosives at the nanoscale Propellants Explos. Pyrotech. 31 2006 376
3. R. Sivabalan, G.M. Gore, U.R. Nair, A. Saikia, S. Venugopalan, and B.R. Gandhe Study on ultrasound assisted precipitation of CL-20 and its effect on morphology and sensitivity J. Hazard. Mater. 139 2007 199
4. Z. Yongxu, L. Dabin, and L. Chunxu Preparation and Characterization of Reticular Nano-HMX Propellants Explos. Pyrotech. 30 2005 438
5. G. Yang, F. Nie, T. Li, Q. Guo, and Z. Qiao Preparation and characterization of nano-NTO explosive J. Energ. Mater. 25 2007 35
6. T.R. Gibbs, and A. Popolato LASL Explosive Property Data 1980 University of California Press Berkley, CA, USA
7. M. Fathollahi, S.M. Pourmortazavi, and S.G. Hosseini Particle size effects on thermal decomposition of energetic material J. Energ. Mater. 26 2008 52
8. G.F.M. Pinheiro, K. Iha, and V.L. Lourenco Influence of the heating rate in the thermal decomposition of HMX J. Therm. Anal. Calorim. 67 2002 445
9. T.R. Gibbs, and A. Popolato LASL Explosive Property Data 1980 University of California Press Berkeley, CA, USA
10. J.C. Lynch, K.F. Myers, J.M. Brannon, and J.J. Delfino Effects of pH and temperature on the aqueous solubility and dissolution rate of 2,4,6-trinitrotoluene (TNT), hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) J. Chem. Eng. Data 46 2001 1549
11. O.A. Nafday, R. Pitchimani, B.L. Weeks, and J. Haahein Patterning high explosives at the nanoscale Propellants Explos. Pyrotech. 31 5 2006 376
12. D.M. Hoffman, and R.W. Swansiger Partial phase behavior of HMX/DMSO solutions Propellants Explos. Pyrotech. 24 1999 301
13. H.H. Cady, and L.C. Smith Los Alamos Scientific Laboratory Report LAMS-2652 TID-4500 1961 Los Alamos National Laboratory Los Alamos, NM
14. F. Goetz, T.B. Brill, and J.R. Ferraro Pressure dependence of the Raman and infrared spectra of.alpha.-,.beta.-,.gamma.-, and.delta.-octahydro-1,3,5,7- tetranitro-1,3,5,7-tetrazocine J. Phys. Chem. 82 1978 1912
15. G.D. Smith, and R.K. Bharadwaj Quantum chemistry based force field for simulations of HMX J. Phys. Chem. B 103 1999 3570
16. D. Bedrov, C. Ayyagari, G.D. Smith, T.D. Sewell, R. Menikoff, and J. Zaug Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force field J. Comput.-Aided Mol. Des. 8 2001 77
17. D. Bedrov, G.D. Smith, and T.D. Sewell Temperature-dependent shear viscosity coefficient of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): a molecular dynamics simulation study J. Chem. Phys. 112 2000 7203
18. T.D. Sewell, R. Menikoff, D. Bedrov, and G.D. Smith A molecular dynamics simulation study of elastic properties of HMX J. Chem. Phys. 119 2003 7417
19. D. Bedrov, G.D. Smith, and T.D. Sewell Thermal conductivity of liquid octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) from molecular dynamics simulations Chem. Phys. Lett. 324 2000 64
20. X. Duan, C. Wei, Y. Liuc, and C. Pei A molecular dynamics simulation of solvent effects on the crystal morphology of HMX J. Hazard. Mater. 174 2010 175
21. H.L. Cui, G.F. Ji, X.R. Chen, Q.M. Zhang, D.Q. Wei, and F. Zhao Phase transitions and mechanical properties of octahydro-1,3,5,7-tetranitro-1,3,5,7- tetrazocine in different crystal phases by molecular dynamics simulation J. Chem. Eng. Data 55 2010 3121
22. H.H. Cady, A.C. Larson, and D.T. Cromer The crystal structure of α-HMX and a refinement of the structure of β-HMX Acta Crystallogr. 16 1963 617
23. C.S. Choi, and H.P. Boutin A study of the crystal structure of β-cyclotetramethylene tetranitramine by neutron diffraction Acta Crystallogr. Sect. B 26 1970 1235
24. R.E. Cobbledick, and R.W.H. Small The crystal structure of the δ-form of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (δ-HMX) Acta Crystallogr. Sect. B 30 1974 1918
25. H.V. Brand, R.L. Rabie, D.J. Funk, I.D. Acosta, P. Pulay, and T.K. Lippert Theoretical and experimental study of the vibrational spectra of the α, β, and δ phases of octahydro-1,3,5,7-tetranitro-1,3,5,7- tetrazocine (HMX) J. Phys. Chem. B 106 2002 10594
26. www.ccdc.cam.ac.uk/free-services/mercury/./Mercury-2.3
27. W. Smith, and I.T. Todorov A short description of DL-POLY Mol. Simul. 32 2006 935
28. S. Nose A unified formulation of the constant temperature molecular dynamics methods J. Chem. Phys. 81 1984 511
29. W.G. Hoover Canonical dynamics: equilibrium phase-space distributions Phys. Rev. A 31 1985 1695
30. M.P. Allen, and D.J. Tildesley Computer Simulation of Liquids 1987 Oxford Science Publications Oxford
31. R.W. Hockney, and J.W. Eastwood Computer Simulations Using Particles 1981 McGraw-Hill New York
32. J.M. Rosen, and C. Dickinson Vapor pressures and heats of sublimation of some high-melting organic explosives J. Chem. Eng. Data 14 1969 120
33. J.W. Taylor, and R.J. Crookes Vapour pressure and enthalpy of sublimation of 1,3,5,7-tetranitro-1,3,5,7-tetra-azacyclo-octane (HMX) J. Chem. Soc., Faraday Trans. 72 1976 723