Molecular based equation of state for shocked liquid nitromethane

Journal of Hazardous Materials

Volumn 166, Issue 2-3, 2009, Pages 1120-1126

  Desbiens, Nicolas ^a   Bourasseau, Emeric ^a   Maillet, Jean Bernard ^a   Soulard, Laurent ^a  

^a DIF   (France)

Author keywords

Derivative properties; Equation of state; Hugoniot; Monte Carlo molecular simulation; Nitromethane

Indexed keywords

DETONATION PROPERTIES; EQUATION OF STATE; EXPERIMENTAL DATUM; FORCE FIELDS; FUNDAMENTAL EQUATIONS; HUGONIOT; HUGONIOT CURVES; INTEGRATION SCHEMES; ISOTHERMAL BULK MODULUS; LIQUID NITROMETHANE; MOLECULAR BASED EQUATIONS; MONTE CARLO MOLECULAR SIMULATION; NITROMETHANE; SHOCK PROPERTIES; SHOCK TEMPERATURES; SOUND VELOCITIES; THERMAL PRESSURES;

CALORIMETRY; LIQUIDS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; SPECIFIC HEAT; TEMPERATURE MEASUREMENT;

EQUATIONS OF STATE OF LIQUIDS;

EXPLOSIVE; NITROMETHANE;

EQUATION; MEASUREMENT METHOD; METHANE; TEMPERATURE EFFECT;

ARTICLE; HEAT; ISOTHERM; LIQUID; MICROSCOPY; MONTE CARLO METHOD; SOUND; TEMPERATURE MEASUREMENT; VELOCITY;

COMPUTER SIMULATION; EXPLOSIVE AGENTS; MATERIALS TESTING; METHANE; MONTE CARLO METHOD; NITROPARAFFINS; STRUCTURE-ACTIVITY RELATIONSHIP; TEMPERATURE; THERMODYNAMICS;

EID: 67349086222     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2008.12.083     Document Type: Article

References (41)

1. R.F. Chaiken, The kinetic theory of detonation of high explosives, Master's thesis, Polytechnic Inst. of Brooklin, 1957.
2. Dremin A.N. Toward Detonation Theory (1999), Springer Verlag
3. Campbell A.W., Davies W.C., and Travis J.R. Shock initiation of detonation in liquid explosives. Phys. Fluids 4 (1961) 498
4. Hardesty D.R. An investigation of the shock initiation of liquid nitromethane. Combust. Flame 27 (1976) 229
5. Frank-Kamenetskii D.A. Diffusion and Heat Exchange in Chemical Kinetics (1969), Plenum Press
6. Delpuech A., and Menil A. Raman scattering temperature measurement behind a shock wave. APS Shock Waves Conden. Matter (1983) 309
7. Winey J.M., Duvall G.E., Knudson M.D., and Gupta Y.M. Equation of state and temperature measurements for shocked nitromethane. J. Chem. Phys. 113 (2000) 7492
8. Dufort S. Mesures de températures sous choc par diffusion raman. J. Phys. C 4 (1987) 137
9. Léal-Crouzet B., Baudin G., and Presles H.N. Shock initiation of detonation in nitromethane. Combust. Flame 122 (2000) 463
10. Bouyer V., Darbord I., Hervé P., Baudin G., Gallic C.L., Clément F., and Chavent G. Shock-to-detonation transition of nitromethane: time-resolved emission spectroscopy measurements. Combust. Flame 127 (2007) 084513
11. Gruzdkov Y., and Gupta Y. Mechanism of amine sensitization in shocked nitromethane. J. Phys. Chem. A 102 (1998) 2322
12. Lysne P.C., and Hardesty D.R. Fundamental equation of state of liquid nitromethane to 100 kbar. J. Chem. Phys. 59 (1973) 6512
13. Desbiens N., Bourasseau E., and Maillet J.-B. Potential optimization for the calculation of shocked liquid nitromethane properties. Mol. Sim. 33 (2007) 1061
14. Hervou'́et A., Desbiens N., Bourasseau E., and Maillet J.-B. Microscopic approaches to liquid nitromethane detonation properties. J. Phys. Chem. B 112 (2008) 5070
15. Liu H., Zhao J., Wei D., and Gong Z. Structural and vibrational properties of solid nitromethane under high pressure by density functional theory. J. Chem. Phys. 124 (2006) 124501
16. Price M.L., Ostrovsky D., and Jorgensen W.L. Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field. J. Comp. Chem. 22 (2001) 1340
17. Ungerer P., Beauvais C., Delhommelle J., Boutin A., and Fuchs A. Optimization of the anisotropic united atoms intermolecular potential for n-alkanes. J. Chem. Phys. 112 (2000) 5499
18. Crouzet B., Partouche-Sebban D., and Carion N. Temperature measurements in shocked nitromethane. APS Shock Compress. Conden. Matter (2004) 1253
19. Bourasseau E., and Maillet J.-B. Parameter optimization for charge equilibration method in molecular simulations. APS Shock Compress. Conden. Matter (2005) 565
20. Liu H., Zhao J., Ji G., Gong Z., and Wei D. Compressibility of liquid nitromethane in the high-pressure regime. Physica B 382 (2006) 334
21. Sorescu D.C., Rice B.M., and 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 101 (1997) 798
22. Sorescu D.C., Rice B.M., and Thompson D.L. Theoretical studies of solid nitromethane. J. Phys. Chem. B 104 (2000) 8406
23. Sorescu D.C., Rice B.M., and Thompson D.L. Molecular dynamics simulations of liquid nitromethane. J. Phys. Chem. A 105 41 (2001) 9336
24. Agrawal P.M., Rice B.M., and Thompson D.L. Molecular dynamics study of the melting of nitromethane. J. Chem. Phys. 119 (2003) 9617
25. Seminario J.M., Concha M.C., and Politzer P. A density functional/molecular dynamics study of the structure of liquid nitromethane. J. Chem. Phys. 102 20 (1995) 8281
26. Alper A.E., Abu-Awwad F., and Politzer P. Molecular dynamics simulations of liquid nitromethane. J. Phys. Chem. B 103 44 (1999) 9738
27. Jones H.D. Equation of state for liquid nitromethane at high pressures. APS Shock Compress. Conden. Matter (2004) 149
28. Soulard L. Shock polar calculation of inert nitromethane by molecular dynamics simulation. APS Shock Compress. Conden. Matter (2002) 173
29. Bourasseau E., Dubois V., Desbiens N., and Maillet J.-B. Molecular simulations of hugoniots of detonation product mixtures at chemical equilibrium: Microscopic calculation of the Chapman Jouguet state. J. Chem. Phys. 127 (2007) 084513
30. Brennan J.K., and Rice B.M. Effcient determination of Hugoniot states using classical molecular simulation techniques. Mol. Phys. 101 (2003) 3309
31. Lagache M., Ungerer P., Boutin A., and Fuchs A.H. Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation. Phys. Chem. Chem. Phys. 3 (2001) 4333-4339
32. Colina C., and Muller E.A. Joule-Thomson inversion curves by molecular simulation. Mol. Sim. 19 (1997) 237
33. Menikoff R., and Plohr B.J. The Riemann problem for fluid flow of real materials. Rev. Mod. Phys. 61 (1989) 75
34. A. Burcat, B. Ruscic, Third millennium ideal gas and condensed phase thermochemical database for combustion with updates from active thermochemical tables, Tech. Re ANL-05/20 and TAE 960, Technion-IIT, Aerospace Engineering, and Argonne National Laboratory, Chemistry Division, 2005; ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics/.
35. Allen M., and Tildesley D. Computer Simulation of Liquids (1987), Clarendon Press
36. Marsh S.P. LASL Shock Hugoniot Data (1980), University of California Press
37. P. Klébert, Etude expérimentale et théorique de la transition choc détonation dans les explosifs homogénes, PhD thesis, Université Paris VI - Pierre et Marie Curie, 1998.
38. Jones W.M., and Giauque W.F. The entropy of nitromethane, heat capacity of solid and liquid, vapor pressure, heats of fusion and vaporization. J. Am. Chem. Soc. 69 (1947) 983
39. Berman H.A., and West E.D. Heat capacity of liquid nitromethane from 35 °C to 200 °C. J. Chem. Eng. Data 14 (1969) 107
40. Bridgman P.W. Theoretically interesting aspects of high pressure phenomena. Rev. Mod. Phys. 7 (1935) 1
41. Ungerer P., Boutin A., and Tavitian B. Applications of Molecular Simulation in the Oil and Gas Industry (2005), IFP Publications