Detonation Properties calculation

D. Tuce and H. Hurivitz, Buby Code Calculations of Detonation Properties ICHNO Systems, TR63-216, NOL, White Oaks, Md., 1963. 

Kamlet, M. J. und Jacobs, S. J. Chemistry of Detonations, a Simple Method for Calculating Detonation Properties of CHNO-Explosives, Journal of Chem. Phys. 48, 23-50 (1968)... 

The newly developed equation of state was applied to the calculation of detonation properties. In this context, one stringent test of any equation of state is the prediction of detonation velocities as a function of initial densities, and we chose for this purpose PETN. The Cheetah results are shown in Figure 7 along with the experimental data.53 The agreement is again very good. 

Evaluation of Various Theoretical Equations of State used in Calculation of Detonation Properties. 

MP 42, 83-144(1960) (9 refs) (Calcn of detonation characteristics for condensed expls) E) J. Berger et al, AnnPhys [13], 5, 1144-76 (I960) CA 55, 10890-91(1961) (Determination of detonation characteristics of solid expls) F) H.H. Licht,Explosivstoffe 15(4), 73-8(1966) CA 65, 13488(1966) (Calculation of Detonation Characteristics by Means of a Differential Decomposition Equation) (See also Detonation Parameters and Detonation Properties)... 

RUBY Code Calculations of Detonation Properties, C-H-N-0 Systems , US Naval Ordnance Report, NOLTR 63-216(1963) 6) L.B. Seely,... 

Mader (Addnl Ref N) determined C-J parameters for many C-H-N-0 expls using for calculations the IBM-7030 STRETCH Computer, and the Code STRETCH BKW which was described in Los Alamos Scientific Laboratory Report "STRETCH BKW - A Code for Computing the Detonation Properties of Explosives ... 

CA 55, 24011(1961) (Equation of state of the products in. RDX detonation) Mj) W. Fickett, "Detonation Properties of Condensed Explosives Calculated with an Equation of State Based on Intermo-lecular Potentials , Los Alamos Scientific Laboratory Report LA-2712(1962), Los Alamos, New Mexico, pp 9-10 (Model of von Neumann-Zel dovich), pp 153-66 [Comparison of KW (Kistiakowsky-Wilson) equation of state with those of LJD (Lennard-Jones-Devonshire) and Constant-/ ] M2) C.L. 

N) C.L. Mader, "Detonation Properties of Condensed Explosives Using BeCker-Kistiakowsky-Wilson Equation of State , LASL Rept LA-2900(1963) O) M. Lutzky, "The Flow Field Behind a Spherical Detonation in TNT Using the Landau-Stanyukovich Equation of State for Detonation Products , USNavalOrdnanceLaboratory, White Oak, Md, NOLTR 64-40(1964) (The equation discussed in Rept is the one modified by Zel dovich Kompaneets and is referred to by Lutzky as "LSZK Equation of State ) Oi) M.L. Wilkins, Univ of Calif, LawrenceRadLab, Livermore, Calif, Rept UCRL-7797(1964) P) H. Hurwitz, "Calculation of the Detonation Parameters With... 

Fickett, Detonation Properties of Condensed Explosives Calculated with an Equation of State Based on Intermolecular Potentials ,... 

Fickett in "Detonation Properties of Condensed Explosives Calculated with an Equation of State Based on Intermolecular Potentials , Los Alamos Scientific Lab Rept LA-2712 (1962), pp 34-38, discusses perturbation theories as applied to a system of deton products consisting of two phases one, solid carbon in some form, and the other, a fluid mixt of the remaining product species. He divides these theories into two classes conformal solution theory, and what he chooses to call n-fluid theory. Both theories stem from a common approach, namely, perturbation from a pure fluid whose props are assumed known. They differ mainly in the choice of expansion variables. The conformal solution method begins with the assumption that all of the intermolecular interaction potentials have the same functional form. To obtain the equation of state of the mixt, some reference fluid obeying a common reduced equation of state is chosen, and the mixt partition function is expanded about that of the reference fluid... 

Detonation Properties of Some Service Explosives. Calculation of detonation properties was done during WWII in US and is described by S.R. Brinkley Jr E.B. 

W. Fickett in "Detonation Properties of Condensed Explosives Calculated with an Equation of State Based on Intermole-cular Potentials , LosAlamosScientific-LabRept LA-2712(1962), pp 38-42, reports that pseudopotential theories are obtd by an approach completely different from perturbation theories. The problem of defining a system of detonation products consisting of both solid carbon in some form and a fluid mixt of the remaining product species has been formally rearranged to a single fictitious substance with an extremely complicated compn- temp-dependent potential function , called the pseudopotential. The fictitious substance corresponding to this potential is clearly non-conformal with the components of the mixt... 

OSRD 1231(1943) (Calculation of detonation pressure of several expls) 33a) Ibid, OSRD 1510(1943) (Calculation of the detonation properties of some service explosives)... 

Chemistry of Detonations. I. A Simple Method for Calculating Detonation Properties... 

To a chemist concerned Tyith the synthesis of new high-explosive compounds the ability to compute detonation properties (detonation pressure, energy, and velocity as well as product composition) from a given molecular structure and the known or estimated crystal density is a problem of the utmost importance. The calculated properties could be meaningful in the decision as to whether it is worth the effort to attempt a new and complex synthesis. One reason behind the recent development of detonation-properties programs for use on high-speed computers has been to supply this desired information. One such program, the ruby code,1 has recently been made available to a number of laboratories, the authors included. 

In the last 25 years, calculations of the detonation properties of condensed explosives from their chemical compositions and densities have been approached in various ways.2 All have used the necessary conservation conditions for steady flow with the detonation discontinuity satisfying the Chapman-Jouguet hypothesis (minimum detonation velocity compatible with the conservation conditions or sonic flow behind the discontinuity in a reference frame where the discontinuity is at rest). In order to describe the product state and the thermodynamic variables which fix its composition, an equation of state applicable to a very dense state is required. To apply this equation to a mixture of gaseous and solid products, a mixing rule is also needed and the temperature must be explicitly defined. Of the equations of state for high-density molecular states which have been proposed, only three or four have been adapted to the calculation of equilibrium-product compositions as well as detonation parameters. These are briefly reviewed in order to introduce the equation used for the ruby computer code and show its relation to the others. 

The above observations regarding the sensitivity of N, M, and Q and the relative insensitivity of to exact compositions of products from individual explosives lead to a variety of interesting observations. These involve (a) the present, calculational method (b) the ruby code and similar computer-based methods of calculation (c) effects of equilibria on actual detonation properties and, eventually, on damage effects and (d) methods which are widely used to intercompare the predicted performance of explosives. 

The various methods of carrying out and interpreting detonation property measurements which are currently in use may result, for a given C-H-N-0 explosive, in experimental Chapman-Jouguet pressures which differ between extremes by 10%-20%. Given a reasonable estimate of this explosive s heat of formation (which is necessary for calculating Eq. (1) should lead to... 

Enthalpies of Formation and Calculated Detonation Properties of Some Thermally Stable Explosives , JChemEngrgData 21 (1), 16—20... 

Methyl-2,4,5-trinitroimidazole has been synthesized from 4-nitroimidazole using stepwise nitration and further methylation by dimethylsulfate or from commercially available imidazole. l-Methyl-2,4,5-trinitroimidazole is relatively insensitive to impact, and its thermal stability is excellent. The calculated detonation properties point to the fact that its performance is about 30% better than that of TATB. The data of impact sensitivity, friction sensitivity, time-to-explosion tern-... 

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