, United Nations Committee of Experts on the Transport of Dangerous Goods, CETDG, United Nations Recommendations on the Transport of Dangerous Goods23) FORS, Australian Code for the Transport of Dangerous Goods by Road and Rail A.D.G, 1997.

. Code, Australian Transport Advisory Council, 1998.

, EC Regulation No 1272/2008 of the European Parliament and of the Council of 16 December 2008 on classification, labeling and packaging of substances and mixtures, amending and repealing Directives 67, EC, and amending Regulation, vol.54845, issue.24, 1907.

D. M. Gay and D. J. Leggett, Enhancing Thermal Hazard Analysis Awareness With Compatibility Charts, Journal of Testing and Evaluation, vol.21, p.477, 1993.

L. E. Johnson and J. K. Farr, CRW 2.0: A representative-compound approach to functionalitybased prediction of reactive chemical hazards. Process Saf, 2008.

D. Gorman, J. Farr, R. Bellair, W. Freeman, D. Frurip et al., Viveros, D. Enhanced NOAA Chemical Reactivity Worksheet for Determining Chemical Compatibility. Process Saf. Prog. 2013

S. R. Saraf, W. J. Rogers, and M. S. Mannan, Using screening test data to recognize reactive chemical hazards, Journal of Hazardous Materials, vol.104, issue.1-3, p.255, 2003.
DOI : 10.1016/S0304-3894(03)00276-0

S. R. Saraf, W. J. Rogers, D. M. Ford, and M. S. Mannan, Integrating molecular modeling and process safety research. Fluid Phase Equilib, p.205, 2004.

I. V. Tokmakov, S. Alavi, and D. L. Thompson, Urea and Urea Nitrate Decomposition Pathways:?? A Quantum Chemistry Study, The Journal of Physical Chemistry A, vol.110, issue.8, pp.110-2759, 2006.
DOI : 10.1021/jp0564647

T. Grewer, D. J. Frurip, and B. K. Harrison, Prediction of thermal hazards of chemical reactions, Journal of Loss Prevention in the Process Industries, vol.12, issue.5
DOI : 10.1016/S0950-4230(99)00011-X

, J. Loss Prev. Process Ind, vol.12, p.391, 1999.

V. Prana, G. Fayet, P. Rotureau, and C. Adamo, Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds, Journal of Hazardous Materials, vol.235, issue.236, p.169, 2012.
DOI : 10.1016/j.jhazmat.2012.07.036
URL : https://hal.archives-ouvertes.fr/ineris-00961786

D. Tommaso, S. Rotureau, P. Crescenzi, O. Adamo, and C. , Oxidation mechanism of diethyl ether: a complex process for a simple molecule, Physical Chemistry Chemical Physics, vol.19, issue.32, p.14636, 2011.
DOI : 10.1039/tf9514700269
URL : https://hal.archives-ouvertes.fr/ineris-00963321

G. Joseph, Recent reactive incidents and fundamental concepts that can help prevent them, Journal of Hazardous Materials, vol.104, issue.1-3
DOI : 10.1016/S0304-3894(03)00235-8

. Hazard and . Mater, , p.65, 2003.

R. Chang, C. Shu, Y. Duh, and J. Jehng, Calorimetric studies on the thermal hazard of methyl ethyl ketone peroxide with incompatible substances, Journal of Hazardous Materials, vol.141, issue.3, pp.141-762, 2007.
DOI : 10.1016/j.jhazmat.2006.07.062

K. Lu, T. Chen, and K. Hu, Investigation of the decomposition reaction and dust explosion characteristics of crystalline benzoyl peroxides, Journal of Hazardous Materials, vol.161, issue.1, pp.246-283, 2009.
DOI : 10.1016/j.jhazmat.2008.03.078

, J. Hazard. Mater, vol.53, p.183, 1997.

N. Dechy, T. Bourdeaux, N. Ayrault, M. Kordek, and J. Le-coze,

, AZF plant, France, Toulouse ammonium nitrate disaster, pp.111-131, 2001.

C. M. Badeen, Q. S. Kwok, M. C. Vachon, R. Turcotte, and D. E. Jones, Hazard characterization of mixtures of ammonium nitrate with the sodium salt of dichloroisocyanuric acid, Journal of Thermal Analysis and Calorimetry, vol.81, issue.1
DOI : 10.1007/s10973-005-0771-x

, J. Therm. Anal. Cal, vol.81, p.225, 2005.

X. Li and H. Koseki, Study on reactivity of ammonium nitrate contaminated by sodium dichloroisocyanurate, Sci.Tech. Energetic Materials, vol.66, p.431, 2005.

Y. Guengant, P. Della-pietra, M. Dervaux, C. Franson, G. Jacob et al., Proceedings of 28 th Annual General Meeting of the Federation of European Explosives Manufacturers, p.218, 2004.

G. Hecquet, Le procès AZF : l'hypothèse chimique, Actual. Chim, vol.2012, issue.366 343

. Administration, Bureau of Alcohol, Tobacco, Firearms and Explosives, Chemical Advisory: Safe Storage, Handling and Management of Ammonium Nitrate

S. Chaturvedi and P. N. Dave, Review on Thermal Decomposition of Ammonium Nitrate, Journal of Energetic Materials, vol.13, issue.4
DOI : 10.1016/S0040-6031(98)00386-4

, Energ. Mater, issue.1, p.31, 2013.

R. Gunawan, S. Freij, D. Zhang, F. Beach, and M. Littlefair, A mechanistic study into the reactions of ammonium nitrate with pyrite, Chemical Engineering Science, vol.61, issue.17, pp.61-5781, 2006.
DOI : 10.1016/j.ces.2006.04.044

J. C. Oxley, J. L. Smith, E. Rogers, and M. Yu, Ammonium nitrate: thermal stability and explosivity modifiers, Thermochimica Acta, vol.384, issue.1-2, p.23, 2002.
DOI : 10.1016/S0040-6031(01)00775-4

V. P. Sinditskii, V. Y. Egorshev, A. I. Levshenkov, and V. Serushkin, Ammonium Nitrate: Combustion Mechanism and the Role of Additives, Propellants, Explosives, Pyrotechnics, vol.22, issue.4, pp.269-3168, 1968.
DOI : 10.1039/CT9222100698

J. Paul, G. Hecquet, and J. Mieloszynsky, Les chloroisocyanuriques : étude de leur aptitude à générer des chloramines par eux-memes ou en présence d'espèces azotées. L'actualité chimique, pp.274-284, 2004.

Y. I. Rubtsov, A. I. Kazakov, V. V. Nedelko, A. V. Shastin, and T. S. Larikova,

B. L. Korsounskii, Thermolysis of ammonium nitrate/potantial donor of active chlorine compositions, J. Therm. Anal. Cal, pp.93-301, 2008.

S. Cagnina, P. Rotureau, G. Fayet, and C. Adamo, The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark, Physical Chemistry Chemical Physics, vol.115, issue.26
DOI : 10.1021/jp111327m
URL : https://hal.archives-ouvertes.fr/ineris-00963463

. Phys, , p.10849, 2013.

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb et al., J.R

G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, and X. Li,

H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, and J. Sonnenberg,

K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima et al.,

T. Vreven, J. J. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark et al.,

K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, and K. Raghavachari,

J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega et al., J.; Klene, M.; Knox, J.E

J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts et al.,

A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin et al.,

J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian 09, rev A.08, 2009.

Y. Zhao and D. G. Truhlar, A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions, The Journal of Chemical Physics, vol.205, issue.19, 2006.
DOI : 10.1021/ja025896h

R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, Self-consistent molecular orbital methods

X. , A basis set for correlated wave functions, J. Chem. Phys, pp.72-650, 1980.

A. D. Mclean and G. S. Chandler, =11???18, The Journal of Chemical Physics, vol.72, issue.10, pp.72-5639, 1980.
DOI : 10.1016/S0092-640X(74)80016-1

C. Gonzalez and H. B. Schlegel, An improved algorithm for reaction path following, The Journal of Chemical Physics, vol.90, issue.4
DOI : 10.1007/BF00550428

. Phys, , p.2154, 1989.

T. B. Brill and K. J. James, Kinetics and mechanisms of thermal decomposition of nitroaromatic explosives, Chemical Reviews, vol.93, issue.8, 1993.
DOI : 10.1021/cr00024a005

C. J. Cramer, J. A. Bumpus, A. Lewis, and C. Stotts, Characterization of High Explosives and Other Energetic Compounds by Computational Chemistry and Molecular Modeling, Journal of Chemical Education, vol.84, issue.2, p.329, 2007.
DOI : 10.1021/ed084p329

C. Zhang, X. Wang, and H. Huang, ??-Stacked Interactions in Explosive Crystals: Buffers against External Mechanical Stimuli, Journal of the American Chemical Society, vol.130, issue.26, pp.130-8359, 2008.
DOI : 10.1021/ja800712e

L. Zhang, A. C. Van-duin, S. V. Zybin, and I. W. Goddard, Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field, The Journal of Physical Chemistry B, vol.113, issue.31, p.113, 2009.
DOI : 10.1021/jp900194d

T. Shan, A. C. Van-duin, and A. P. Thompson, Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition, The Journal of Physical Chemistry A, vol.118, issue.8
DOI : 10.1021/jp408397n

, Chem. A, vol.118, p.1469, 2014.

, Information from the accidental data base ARIA, 2013.

G. B. Seifer, Cyanuric acid and cyanurates, Russ. J.Coord. Chem, pp.28-301, 2002.

J. Mercadier, M. Pignon, F. Calabuig, J. Lédé, and J. Villermaux, Kinetics of isocyanuric acid pyrolysis, Journal of Analytical and Applied Pyrolysis, vol.28, issue.1, p.107, 1994.
DOI : 10.1016/0165-2370(93)00762-C

J. Lédé and J. Mercadier, Simulation of the thermal cracking of biomass derived vapours, by the model reaction of decomposition of isocyanuric acid, Journal of Analytical and Applied Pyrolysis, vol.67, issue.2, p.295, 1992.
DOI : 10.1016/S0165-2370(02)00069-4

Y. He, X. Liu, M. C. Lin, and C. Melius, The thermal reaction of HNCO at moderate temperatures, International Journal of Chemical Kinetics, vol.91, issue.12, p.845, 1993.
DOI : 10.1002/kin.550231206

T. A. Spiglanin and D. W. Chandler, ??) from HNCO photodissociation, The Journal of Chemical Physics, vol.120, issue.3, p.1577, 1987.
DOI : 10.1063/1.440833

W. H. Fang and X. You, Theoretical studies on photolysis and pyrolysis of isocyanic acid, Chemical Physics Letters, vol.238, issue.4-6, p.236, 1995.
DOI : 10.1016/0009-2614(95)98592-2

M. Zyrianov, T. Droz-georget, A. Sanov, and H. Reisler, Competitive photodissociation channels in jet???cooled HNCO: Thermochemistry and near???threshold predissociation, The Journal of Chemical Physics, vol.105, issue.18, p.8111, 1996.
DOI : 10.1063/1.455138

L. A. Long, The explosion at Concept Sciences: Hazards of hydroxylamine, Process Safety Process, p.114, 2004.
DOI : 10.1002/prs.10013

Q. Wang, C. Wei, L. M. Pérez, W. J. Rogers, M. B. Hall et al., Thermal Decomposition Pathways of Hydroxylamine: Theoretical Investigation on the Initial Steps, The Journal of Physical Chemistry A, vol.114, issue.34
DOI : 10.1021/jp104144x

. A. Chem, , p.9262, 2010.

M. S. Rayson, M. Altarawneh, J. C. Mackie, E. M. Kennedy, and B. Dlugogorski, Theoretical Study of the Ammonia???Hypochlorous Acid Reaction Mechanism, The Journal of Physical Chemistry A, vol.114, issue.7, p.2579, 2010.
DOI : 10.1021/jp9088657

C. Adamo, M. Cossi, and V. Barone, J. Comput. Chem, vol.18, 1993.

S. Tommaso, H. David, J. Gomar, F. Leroy, and C. Adamo, , pp.16-24, 2014.

, ACS Paragon Plus Environment Industrial & Engineering Chemistry Research