Journal of the Chinese Institute of Engineers, Vol. 29, No. 1, pp. 145-151 (2006) 145

Short Paper

CALCULATION OF DETONATION PRESSURES OF

CONDENSED CHNOF EXPLOSIVES

Mohammad Hossein Keshavarz* and Hamid Reza Pouretedal

ABSTRACT

It is shown that a simplified theoretical approach exists to estimate the detona-tion pressure of CHNOF explosives at various loading densities. Estimated heat offormation of the explosive in gas phase is one of the essential parameters in thecalculation. It is assumed that the detonation products for an oxygen-rich explosiveare limited to CO, CO2 , H2 O, N2 , HF and O2 ; on the other hand solid carbon and H2

are also counted as major products for an oxygen-lean explosive. Calculated detona-tion pressure for some known CHNOF explosives show good agreement with the ex-perimental C-J pressures as compared to pressures yielded by complicated BKW-EOScomputer code.

Key Words: detonation pressure, CHNOF explosives, confined and unconfinedconditions, approximate detonation temperature.

*Corresponding author. (Tel: 0098-0312-522-5071; Fax: 0098-0312-522-5068; Email: mhkeshavarz@mut-es.ac.ir)

The authors are with the Department of Chemistry, Malek-ashtarUniversity of Technology, Shahin-shahr, P.O. Box 83145/115,Islamic Republic of Iran.

I. INTRODUCTION

The detonation of an explosive is the result of acomplicated interplay between chemistry andhydrodynamics, which produces the extreme pressureand temperature immediately behind the detonationwave. Chapman-Jouguet (C-J) thermodynamic deto-nation theory has traditionally been used to study deto-nation of explosives (Cook, 1963). This theory assumesthat thermodynamic equilibrium of the detonation prod-ucts is reached instantaneously. The C-J point can beusually determined by the intersection of the Rayleighline with the measured isentrope or Hugoniot. OnlyChapman-Jouguet pressure, PCJ, and velocity, VCJ, aremeasured experimentally. Actual temperatures and com-positions are almost unknown. Theoretical descriptionof thermodynamic properties of condensed media athigh pressure and temperature, such as those gener-ated by very strong shock waves is a very complexproblem. However, the application of hydrodynamic

theory for determining the detonation properties usu-ally requires an equation of state for the detonationproducts. Many equations of state are used to describeshock and detonation performance of condensedexplosives. Some of the important equations of statesinclude: the Becker-Kistiakosky-Wilson equation of state(BKW-EOS) (Mader, 1963), the Jacobs-Cowperthwaite-Zwisler equation of state (JCZ-EOS) (Cowperthwaiteand Zwisler, 1976), Kihara-Hikita-Tanaka (KHT-EOS) (Tanaka, 1985). The Kamlet and coworkers(Kamlet and Ablard, 1968; Kamlet and Dickinson, 1968;Kamlet and Hurwitz, 1968; Kamlet and Jacobs, 1968)simplified computation method, with the use of experi-mental heat of formation, can predict the detonationproperties of CHNO explosives at loading density greaterthan 1.0 g/cm3.

One of the important input parameters for cal-culation of the detonation performance in the men-tioned methods is the condensed heat of formationwhich can be estimated for some classes of CHNOexplosives (Keshavarz and Oftaded, 2003/2004). Toa chemist concerned with the synthesis of a new highexplosive, the ability to compute detonation perfor-mance without the use of experimental solid or liq-uid heat of formation is a very important consideration.

Some relations have been recently introduced for

146 Journal of the Chinese Institute of Engineers, Vol. 29, No. 1 (2006)

determining C-J detonation pressure of pure andmixed CHNO explosives (Keshavarz and Oftadeh,2002; Keshavarz and Oftadeh, 2003a; Keshavarz andOftadeh, 2003b) via PM3 procedure. PM3 is one ofthe semi-empirical quantum mechanical methods, sothat it is a second parametrization of MNDO, but withsome significant improvements (Stewart, 1989).Since computation of heat of formation by PM3 re-quires software and has special complexity, calcula-tion of C-J pressure takes much more time. Thepurpose of this work is the extension of previousworks to correlate and to predict the detonation pres-sure of CHNOF explosives, which include fluorinatedexplosives, based on approximate detonation tempera-ture yielded by confined and unconfined explosions,the number of gaseous products per unit of weight ofthe explosive and loading (initial) density. We canassume that on the basis of oxygen balance ofexplosive, the detonation products include CO, CO2,H2O, N2, HF, O2 as well as solid carbon and H2. Animportant criterion for this method is to use somegroup estimation gas phase heat of formation of theexplosive related to the molecular structure, e.g. themethods of Benson (Benson et al., 1969), Yoneda(Reid et al., 1987), Joback (Reid et al., 1987), etc.,that normally provides reliable estimates of enthalpyof formation. More importantly, there is no need toknow the solid or liquid heat of formation or any ex-perimental data of CHNOF explosives.

II. METHOD OF OBTAINING THEPERFORMANCE CHNOF EXPLOSIVES

Since combustion and detonation reactions ofexplosives are usually complicated and violent, theyhave such characteristics as high reaction rates, hightemperatures, complicated product compositions andso on. High performance explosive can be obtainedby maximizing the C-J particle density or the num-ber of moles of gas per gram of explosive and theheat of detonation (Keshavarz and Pouretedal, 2004).It is general, for any explosive, that increasing thedensity or the hydrogen content increases PCJ and VCJ.The calculated detonation properties may be mean-ingful for any new energetic materials.

It can be inferred that a high detonation perfor-mance is promoted by two fundamental parameters.The first is the formation of light gaseous products,since a greater number of moles are produced per unitweight of explosives. The next factor is to have ahigh positive heat of formation, since this leads to agreater release heat of detonation and a higher deto-nation temperature.

Detonation products are generally complex mix-tures of the large numbers of molecular species whoseconcentrations change with temperature and pressure.

Furthermore, they may consist of more than onemixture in more than one phase. Depending upon thecomposition of CHNOF explosives, the major deto-nation products may contain CO, CO2, H2O, N2, HFand solid carbon as well as minor amounts of H2, NH3,O2, NO and other chemical species. The amounts ofthese various products depends upon the stoichiom-etry of the detonation process and the effects of what-ever other equilibria are in effect, such as

2CO CO2 + C

H2 + CO H2O + C

The calculations of PCJ and VCJ of CHNOF ex-plosives by the BKW-EOS are very sensitive to theequilibrium between HF, carbon and carbon tetrafluo-ride (Mader, 1998). Since the molecular weight anddetrimental effect of CF4 on the particle density islarge, the formation of CF4 is less desirable than HF.Adding elemental fluorine, or boron and aluminumelements, has been of interest for chemists, becausethe heat of detonation is as much as doubled.

To apply the effect of gaseous products in thedetonation process, we can simply select the proce-dure for stoichiometric decomposition reaction so thatthe above mentioned detonation products for bothoxygen-lean and oxygen-rich detonations are typical.All nitrogens are assumed to go to N2 and fluorinesto HF, if hydrogens are available, a portion of oxygenspreferentially to form H2O, otherwise the carbon, atfirst, will produce CO rather than CO2. In order tofind a correlation for detonation pressure as a func-tion of the number of detonation products, we canassume that the products are limited to HF, CO, CO2,H2O, N2 and O2 for oxygen-rich explosive. On theother hand solid carbon and H2 may also counted asmajor products for an oxygen-lean explosive. Thisapproximation simplifies our procedure, because thereis no need to know the precise composition of deto-nation products. We can use such decomposition re-actions to calculate the parameter η , which providesa rough estimate of the number of moles of gaseousproducts available per unit weight of the CHNOFexplosives.

An explosive can be initiated either by rapidburning or by detonation and its energy is released inthe form of heat. The heat so released under adia-batic conditions determines the work capacity of theexplosive (Akhavan, 1998; Bailey and Murray, 1989).The temperature of detonation or explosion is themaximum temperature that the detonation productscan attain under adiabatic conditions and is often usedwhen calculating ability of an explosive or propel-lant to do work (Bailey and Murray, 1989).

Based on the decomposition reactions a simple

M. H. Keshavarz and H. R. Pouretedal: Calculation of Detonation Pressures of Condensed CHNOF Explosives 147

approach for obtaining a rough approximation ofdetonation pressure involves assuming that the heatof detonation of the explosive is used entirely to heatthe detonation products to the detonation temperature.Since the detonation reaction is extremely fast, theheat of detonation reaction raises the temperature ofdetonation products in an adiabatic condition to ex-plosion or detonation temperature (Akhavan, 1998;Bailey and Murray, 1989; Meyer et al., 2002). It canbe assumed that the heat of detonation is constant overthe temperature range between the initial temperatureand detonation temperature. Heat of detonation canbe calculated from knowledge of the molar heat offormation of the explosive and detonation products.

A detonation is usually a confined explosion,which occurs in a closed chamber where volume isconstant. Meanwhile an unconfined explosion is anexplosion occurring in the open air where the atmo-spheric pressure is constant (Bailey and Murray, 1989;Meyer et al., 2002). We can calculate the approxi-mate detonation temperature by using heat of forma-tion of the explosive in gas phase instead of solid orliquid state. To calculate approximate detonationtemperature, considering the two above assumptionsfor decomposition reaction and heat of detonation,we have used heats of formation of explosive in gasphase instead of solid or liquid state. This conditionis applied in order to obtain a generalized correlationfor predicting detonation pressure without the use ofany experimental data. It can be assumed that theapproximate detonation temperature is estimated bythe following equations under confined and uncon-fined conditions (Bailey and Murray, 1989; Kubota,2002; Politzer et al., 1991):

Tad = 298.15 − Qad /ΣCv (1)

T′ad = 298.15 − Qad /ΣCp (2)

where Tad and T′ad are the approximate detonation tem-peratures for confined and unconfined conditionsrespectively, Qad is the difference between heat offormation of decomposition products and the explo-sive in gas phase, ΣCv and ΣCp are the sum of themolar heat capacities of detonation products at con-stant volume and pressure respectively which can beobtained from standard thermochemistry tables at ornear the approximate detonation temperature (Stulland Prohet, 1971). Eqs. (1) and (2) show that a largepositive explosive heat of formation favors a highapproximate detonation temperature.

Semi-empirical quantum mechanical methodshave been calibrated to typical organic or biologicalsystems and tend to be inaccurate for problems in-volving hydrogen-bonding, chemical transitions or ni-trated compounds (Akutsu and Tahara, 1991; De Paz

and Ciller, 1993; Levine, 1983; Cook, 1998). Theadditivity rules of the group contributions such as themethods of Benson (Benson et al., 1969), Yoneda (Reidet al., 1987) and Joback (Reid et al., 1987) have beenbetter estimation methods for predicting the heat offormation of organic compounds in gas phase. Joback’smethod is the simplest technique, which is broadlyapplicable for quite complex organic compounds andprovide reliable estimates (Reid et al., 1987). Moreover,only the more complex Benson’s method is more ac-curate (Benson et al., 1969; Reid et al., 1987).

III. SIMPLE EQUATION FOR C-JDETONATION PRESSURE

Due to the nonsteady state nature of the detona-tion waves, there is generally a lower accuracy (10 to20%) in the experimental measurements of PCJ (Mader,1998). Experiments for determining the performanceof explosives reveal that PCJ is roughly proportionalto the cubic of loading density, ρ0 (Chiart and Pittion-Rossillon, 1981; Johansson and Persson, 1970). Thebehavior of PCJ versus loading density should be ob-tained at first attempt if a well-suited method is applied.The necessary data for calculation of Tad, T′ad and ηfor some CHNOF explosives are given in Table 1.To express detonation pressure as a function of Tad

or T′ad, η or square of loading density, we used theexperimentally measured PCJ versus various combi-nations of Tad or T′ad and η at given loading densitiesfor eleven CHNOF explosives (Abdelazim, 1986;Dobratz and Crawford, 1985; Horning et al., 1970;Mader, 1998) which cover a wide range of explosivesin oxygen balance. As shown in Figs. 1 and 2, thefollowing linear relationships are obtained:

PCJ = 7.83(ηTad)1/2ρ02 − 0.69 (3)

P′CJ = 9.02(ηT′ad)1/2ρ02 − 1.2 (4)

where PCJ and P′CJ are expressed in kilobars, η inmoles of gas per gram of explosive and ρ0 in gramsper cubic centimeter. As seen from Eqs. (3) and (4),the pressure performance of explosive according todecomposition procedure can be raised by providinghigher values of Tad or T′ad and η at specified initialdensity. These simple equations show that by usinggas phase heat of formation alone, without correc-tion for crystalline effects, is sufficient to determinedetonation pressure.

IV. THE VALIDITY OF OBTAINED PCJ

EQUATIONS WITH RESPECT TO BKW-EOS

The BKW-EOS is the most widely used equa-tion of state in predicting equation of state of high

148 Journal of the Chinese Institute of Engineers, Vol. 29, No. 1 (2006)

explosives (Abdualazeem, 1998). In this method, twosets of parameters are needed to fit specimenexplosives, namely parameters fitting RDX and pa-rameters fitting TNT. The first parameters, recom-mended for most explosives, are those that representthe best fit to RDX. For high explosives whose deto-nation products contain about half or more of the to-tal number of moles of detonation products as solidcarbon, the recommended parameters can be obtainedby fitting TNT.

Comparisons of calculated PCJ to the new

correlations and BKW-EOS with experimental dataare listed in Table 2, which may be taken as appro-priate validation tests of the obtained correlation foruse with CHNOF explosives. As indicated in Table2, good agreement is obtained between measured andobtained values of the detonation pressure by the cor-relation as compared to BKW-EOS over the initialexplosive density defined by the experiments. Themean absolute deviation in Eqs. (3) and (4) for theseexplosives, |(measured-predicted)/measured| × 100,are 6.13 and 5.80 respectively.

500

400

300

200

100

00 10

PC

J/kb

ar

20 30

( Tad)1/2 02

40 50η ρ

Fig. 1 The experimental C-J Detonation Pressure versus (ηTad)1/2ρ02,

where heat of formation calculated by Joback procedure isused to estimate the approximate detonation temperature. Thepoints are: + NG; × HMX; ◊ TETRYL; ♦ TNT; ● DATB;∆ PETN; * RDX; ∇ NM; FEFO; TFNA; � TFENA

Fig. 2 The experimental C-J Detonation Pressure versus ηTad)1/2ρ02,

where heat of formation calculated by Joback procedure isused to estimate the approximate detonation temperature. Thepoints are: + NG; × HMX; ◊ TETRYL; ♦ TNT; ● DATB;∆ PETN; * RDX; ∇ NM; FEFO; TFNA; � TFENA

500

400

300

200

100

0

0 10

PC

J/kb

ar

20 30

( Tad)1/2 02

40 50η ρ′

Table 1 Parameters used in calculations

Gas phaseExplosivea Reaction products ∆Hf (kJ/mol)b Tad (K) T′ad (K) η c

FEFO 2CO + 2N2 + 2H2O + 3CO2 + 2HF -864.4 4285 3303 0.0344TFNA 5CO + 2N2 + H2O + H2 + 3HF -737.2 3068 2268 0.0430

TFENA 2CO + N2 + 3HF -639.7 2989 2176 0.0417DATB 6CO + 2.5N2 + 2.5H2 58.8 2891 2160 0.0453HMX 4CO + 4N2 + 4H2O 188.4 4404 3361 0.0405

TETRYL 7CO + 2.5N2 + 1.5H2 + H2O 38.8 3524 2631 0.0418TNT C(s) + 6CO + 1.5N2 + 2.5H2 -18.0 2645 2024 0.0441NG 3CO2 + 1.5N2 + 2.5H2O + 0.25O2 -542.2 4857 3639 0.0319NM CO + 0.5N2 + 0.5H2 + H2O -74.8 3325 2500 0.0492

PETN 3CO2 + 2CO + 2N2 + 4H2O -728.0 4163 3237 0.0348RDX 3CO + 3N2 + 3H2O 158.4 4448 3401 0.0405

a) See appendix A for glossary of compound names and chemical formulasb) Heat of formation calculated by Joback additive group procedure (Reid et al., 1987)c) Number of gaseous products available per unit weight of explosive

M. H. Keshavarz and H. R. Pouretedal: Calculation of Detonation Pressures of Condensed CHNOF Explosives 149

A major shortcoming of the BKW-EOS, in ad-dition to its empirical nature, lies in the fact thatrecalibration is always required to obtain new sets offitting parameters every time new chemical speciesare deal with (Abdualazeem, 1998). The calculatedBKW-EOS temperature shows much deviation ascompared to experimental values (Mader, 1998).Moreover, not only the predicted temperature, byBKW-EOS, changes with loading density, but alsothe predicted number of moles changes with initialdensity. One of the advantages of Eqs. (3) and (4) isthat the product of simply calculated parameters,namely η and Tad or T′ad, does not depend upon load-ing density.

V. CONCLUSIONS

Using computed heats of formation of explosivein gas phase instead of experimental condensed heatof formation, and the estimated composition of deto-nation products are two advantages of this method thatcan help us to predict PCJ of any CHNOF explosives

without any experimental data about the explosive.The calculated PCJ here, the same as the other

procedures (computer codes) (Dobratz and Crawford,1985), is not very sensitive in showing the accuratevalues of heat of formation. Therefore, there is nonecessity to use complicated methods such as quan-tum mechanical calculations for evaluating the heatof formation of the explosive in gas phase. Accurateand simple group contribution methods, such asBenson (Benson et al., 1969), Yoneda (Reid et al.,1987) and Joback (Reid et al., 1987), can be used forestimation of gas phase heat of formation. Amongthe methods Joback’s method is much simpler to useand normally provides reliable estimates (Reid et al.,1987).

It is reasonable to expect the calculated and ex-perimental PCJ to differ by 10 to 20% because of thenon-steady nature of the detonation wave (Mader,1998). As shown in Table 2, the results of Eqs. (3)and (4) are comparable with the experimental dataand the calculated values by complex BKW-EOScomputer code (Mader, 1998). Since heat capacities

Table 2 Comparison between the calculated PCJ by the correlation and BKW-EOS computer code(Mader, 1998) with the experimental values

C-J detonation pressure (kbar)

Explosive ρ0 (g/cm3) BKW-EOSEq. (3) Eq. (4) Experimenta

(RDX Param.)

DATB 1.788 285.8 284.0 282.0 259

HMX 1.90 376.8 378.7 395.0 393

TETRYL 1.70 274.0 272.2 251.0 260

NG 1.59 245.7 244.5 246.0 253

NM 1.135 128.3 127.7 132.0 125

PETNb 0.48 21.0 20.9 30.3 240.99 91.7 92.6 101.0 871.67 262.1 265.8 280.0 300

RDXc 0.70 50.8 50.7 57.7 47.80.95 94.2 94.3 98.9 95.91.10 126.5 126.9 127.1 121.61.29 174.2 175.0 170.4 166.21.46 223.3 224.5 218.0 210.81.80 339.8 341.8 347.0 347.0

FEFOd 1.59 239.6 241.9 235.0 250

TFNAd 1.692 256.8 253.8 242.0 249

TFENAd 1.523 202.1 198.1 162.0 174

a) Measured values of detonation pressure taken from Dobratz and Crawford (1985) except were noted.b) Horning et al. (1970)c) Abdelazim (1986)d) Mader (1998)

150 Journal of the Chinese Institute of Engineers, Vol. 29, No. 1 (2006)

at constant pressure are given in JANAF Thermo-chemical Tables (Stull and Prohet, 1971) and are re-ferred to by many books, Eq. (4) can be used morereadily as compared to Eq. (3).

The advantages of the new correlation are:1) Easily calculated PCJ as compared to the other com-plicated computer code, 2) There is no need to knowthe solid state heat of the formation of the explosive.Joback’s method can be easily used to calculate heatof formation of the explosive in gas phase, 3) Esti-mation of PCJ is possible for a wide range of loadingdensities, 4) There is also no need to know the accu-rate composition of detonation products.

ACKNOWLEDGMENTS

We are indebted to the research committee ofMalek-ashtar University of Technology (MUT) forsupporting this work. This research was supportedin part by Institute of Chemical and Science Tech-nology-Tehran-Iran Research Council (Grant No.ICST-8I03-2125).

REFERENCES

Abdelazim, M. S., 1986, “Dense Fluid DetonationPerformance as Calculated by the Lennard-JonesEquation of State,” Dynamics of Explosions,J. R. Bowen et al., eds., American Institute ofAeronautics and Astronautics, Inc., USA.

Abdualazeem, M. S., 1998, “Condensed Media ShockWaves and Detonations: Equation of State andPerformance,” High Temperature-High Pressures,Vol. 30, pp. 387-422.

Akhavan, J., 1998, The Chemistry of Explosives, TheRoyal Society of Chemistry, UK, pp. 78, 85-86.

Akutsu, Y., and Tahara, S. Y., 1991, “Calculationsof Heats of Formation for Nitrocompounds bySemi-empirical MO Methods and MolecularMechanics,” Journal of Energetic Materials, Vol.9, pp. 161-172.

Bailey, A., and Murray, S. G., 1989, Explosives, Pro-pellants and Pyrotechnics, Brassey’s Ltd., UK.

Benson, S. W., Cruickshank, F. R., Golden, D. M.,Haugen, G. R., O’Neal, H. E., Rodgers, A. S.,Shaw, R., and Walsh, R., 1969, “Additivity Rulesfor the Estimation of Thermochemical Properties,” Chemical Reviews, Vol. 69, No. 3, 279-324.

Chirat R., and Pittion-Rossillon, G., 1981, “A NewEquation of State for Detonation Products,”Journal of Chemical Physics, Vol. 74, No. 8, pp.23-35.

Cook, D. B., 1998, Handbook of ComputationalQuantum Chemistry, Oxford University Press,UK.

Cook, M. A., 1963, The Science of High Explosives,

Reinhold, New York, USA.Cowperthwaite, M., and Zwisler, W. H., 1976, “The

JCZ Equations of State for Detonation Productsand Their Incorporation into the TIGER code,”Proceedings of the 6th Symposium (International)on Detonaton, Coronads CA, Office of the Chiefof Naval Operations, Washington, DC, USA, pp.162-172.

De Paz J. L., and Ciller, J., 1993, “On the Use of AM1and PM3 Methods on Energetic Compounds,”Propellants, Explosives, Pyrotechnics, Vol. 18,pp. 33-40.

Dobratz, B. M., and Crawford, P. C., 1985, LLNL Ex-plosives Handbook, Properties of Chemical Ex-plosives and Explosives Simulants, UCRL-52997Change 2 , Lawrence Livermore Nat ionalLaboratory, University of California, USA.

Horninig, H. C., Lee, E. L., Finger, M., and Kurrie,J. E., 1970, “Equation of State of DetonationProducts,” Proceedings of the 5th Symposium(International) on Detonation, Office of NavalResearch, ACR-184, Washington, DC, USA, pp.422-429.

Johansson, C. J., and Persson, P. A., 1970, Detonicsof High Explosives, Academic Press, New York,USA, p. 34.

Kamlet, M. J., and Ablard, J. E., 1968, “Chemistryof Detonations. II. Buffered Equlibria,” Journalof Chemical Physics, Vol. 48, No. 1, pp. 36-42.

Kamlet, M. J., and Dikinson, C., 1968, “Chemistryof Detonations. III. Evaluation of the SimplifiedCalculational Method for Chapman-Jouguet Deto-nation Pressures on the Basis of Available Ex-perimental Information,” Journal of ChemicalPhysics, Vol. 48, No. 1, pp. 43-50.

Kamlet, M. J., and Hurwitz, H., 1968, “Chemistry ofDetonations. IV. Evaluation of a Simple PredictionalMethod for Detonation Velocities of C-H-N-OExplosives,” Journal of Chemical Physics, Vol.48, No. 8, pp. 3685-3692.

Kamlet, M. J., and Jacobs, S. J., 1968, “Chemistry ofDetonations. I. A Simple Method for CalculatingDetonation Properties of C-H-N-O Explosives,”Journal of Chemical Physics, Vol. 48, No. 1, pp.23-35.

Keshavarz, M. H. and Oftadeh, M., 2002, “A NewCorrelation for Predicting the Chapman-JouguetDetonation Pressure of CHNO Explosives,” HighTemperature-High Pressures, Vol. 34, pp. 495-497.

Keshavarz, M. H. and Oftadeh, M., 2003a, “Two NewCorrelations for Predicting Detonating Power ofCHNO Explosives,” Bulletin of Korean Chemi-cal Society, Vol. 24, No. 1, pp. 19-22.

Keshavarz, M. H. and Oftadeh, M., 2003b, “SimpleMethod for Predicting Detonation Pressure of CHNO

M. H. Keshavarz and H. R. Pouretedal: Calculation of Detonation Pressures of Condensed CHNOF Explosives 151

Mixed Explosives,” Indian Journal of Engineer-ing & Material Sciences, Vol. 10, pp. 236-238.

Keshavarz, M. H. and Oftadeh, M., 2003/2004, “NewMethod for Estimating the Heat of Formation ofCHNO Explosives in Crystalline State,” HighTemperature-High Pressures, Vol. 35/35, pp.499-504.

Keshavarz, M. H., and Pouretedal, H. R., 2004, “AnEmpirical Method for Predicting Detonation Pres-sure of CHNOFCl Explosives,” ThermochimicaActa, Vol. 414, pp. 203-208.

Kubota, N., 2002, Propellants and Explosives,WILEY-VCH, Weinheim, Germany, pp. 24-28.

Levine, I. N., 1983, Quantum Chemistry, Allyn andBacon, Inc., Boston, MA, USA.

Mader, C. L., 1963, “Detonation Properties of Con-densed Explosives Computed Using the Becker-Kistiakosky-Wilson Equation of State,” LosAlamos Scientific Laboratory Report LA-2900,Los Alamos, NM, USA.

Mader, C. L., 1998, Numerical Modeling of Explo-sives and Propellants, 2nd ed., CRC Press, BocaRaton, FL, USA.

Meyer, R., Köhler, J., and Homburg, A., 2002,Explosives, 5th ed., Wiley-VCH Verlag GmbH,Weinheim, Germany.

Politzer, P., Murray, J. S., Grice, M. E., and Sjoberg,P . , 1 9 9 1 , “ C o m p u t e r - A i d e d D e s i g n o fMonopropellants,” Chemistry of EnergeticMaterials, G. A., Olah, and D. R. Squire, ed.,Academic Press Inc., San Diego, CA, USA.

Reid, R. C., Prausnitz, J. M., and Poling, B. E., 1987,The Properties of Gases and Liquids, 4th ed.,McGraw-Hill, New York, USA.

Stewart, J. J. P., 1989, “Optimization of Parametersfor Semiempirical Methods II. Applications,” Jour-nal of Computational Chemistry, Vol. 10, 221-264.

Stull, D. R. and Prohet, R., 1971, JANAF Thermo-chemical Tables, 2nd ed., National Burea ofStandard, NSRDS-NBS 37, Washington DC,USA.

Tanaka, K., 1985, “Detonation Properties of HighExplosives Calculated by Revised Kihara-HikitaEquation of State,” Proceedings of 8th Sympo-sium (International) on Detonation, Albuquerque,NM, USA, pp. 548-557.

Manuscript Received: May 06, 2004Revision Received: Jan. 24, 2005

and Accepted: Mar. 01, 2005

APPENDIX A:GLOSSARY OF COMPOUND NAMES

1. DATB: 1 ,3-diamino-2,4 ,6- t r in i t robenzene(C6H5N5O6)

2. HMX: 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane(C4H8N8O8)

3. TETRYL: N-methyl-N-nitro-2,4,6-trinitroaniline(C7H5N5O8)

4. TNT: 2,4,6-trinitrotoluene (C7H5N3O6) 5. NG: propane-1,2,3-triol trinitrate (C3H5N3O9) 6. NM: nitromethane (CH3NO2) 7. PETN: 2,2-bis[(nitroxy)methyl]-1,3-propanediol

dinitrate (C5H8N4O12) 8. RDX: 1,3,5-trinitro-1,3,5-triazacyclohexane

(C3H6N6O6) 9. FEFO: 1,1'-methylenedioxy bis(2-fluoro-2,2-

dinitroethane) (C5H6N4O10F2)10. T F N A : N - 2 , 2 - d i n i t r o p r o p y l - N - 2 , 2 , 2 -

trifuoroethylenenitroamine (C5H7N4O6F3)11. TFENA: 2,2,2- t r i fuoro-1-ni toaminoethane

(C2H3N2O2F3)