NWC TP 6449

)Computer

Program for Internal Aluminum-Fuel-Air Explosions

by
Richard A. Reinhardt Naval Postgraduate School Monterey, California for the Research Department

AUGUST 1983

I NAVAL WEAPONS CENTER CHINA LAKE. CALIFORNIA 93555

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Approved for public release; distribttion unlimited.

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Naval Weapons Center

AN ACTIVITY OF THE NAVAL MATERIAL COMMAND
FOREWORD This report documents the extension of the continuing research effort on internal blast at the Naval Weapons Center to include aluminized fuels in air. Work was performed during the period 1978-1932. This effort was supported by the Naval Air Systems Command (NAVAIR) and was executed by the Naval Weapons Center under the Strike Warfare Weaponry Technology Block Program under AIRTASK A03W-03P2/008B/2F32300-000 (appropriation 1721319.4lAj). This airtask provides for continued explorate-, development in the air superiority and ar-to-surface mission areas. Mr. H. B. Benefiel, AIR-350, was the cognizant NAVAIR Technology Administrator. This report was reviewed for technical accuracy by K. J. Graham.

Approved by
E. B. ROYCE, Head Research Department 5 August 1983 Released for publication by B. W. HAYS Technical Director

Under authority of
K.A. DICKERSON Capt., USN Commander

NWC Technical Publication 6449 Published by ................................ Collation .................................................. First printing ....................................... Technical Information Department Cover, 16 leaves 200 unnumbered copies

UNCLASSIFIED
%ECUA.ITY CLASSIFICATION OF THIS PAGE (When Dote Eeiteted)

II. REPORT NUMBER INWC TP 6449

4.

REPORT DOCUMENTATION PAGE

2.GV

BEFOE COMPL.ETIN~G FORM

CCESSION NO. 3. RECIPIEN 1"S CATALOG NUMBER

TITLE (and Subtitle)

S. TYPE OF REPORT & PERIOD COVERED

COMPUTER PROGRAM FOR IN1 ERNAI. ALUMINUM-FUrL-AIR EXPLOSIONS

Final report

1978-1982
6. PERFORMING ORG. RIEPORT NUMBER

7. AUTHOR(*)

B. CO~NTRACT OR GRANT NUMBER(*)

Richaid A. Rein~hardt
3. 9. PROGRAM ELEMENT. PROJECT. TASK ANDADDESS10. PRFOMINGORGNIZTIONNAM PRFOMINGORGNIZAIONNAMEANDJADDESSAREA & WORK UNIT NUMBERS

Naval Postgraduate SchoolARTSAOWOP/8B2-OMvonlerey. California

11. CONTROLLING OFFICE NAME AND ADDRESS NavalI Weapons CenterAust18 12. REPORT DATE

China Lake, California 9355MBR5FPAE

14. MONITORING AGENCY NAME & ADDRESS(if different from. Controlling Office) 15. SECURITY CLASS. (of this report)

16.

DISTRIBUTION STATEMENT (of this Repot)

Approved for public release. distribution unlimited.

17. DISTRIBUTION STATEMENT (of the abstrt e

teod in Block" 20,1!dIffereat from Rjpce)

III. SUPPLEMENTARY NOTES

i Fuel-Air
19.

KEY WORDS (Cota

ro erso side It naenty and Idontify by block number)

Aluminum

Internal Explosions

Explosions

Overprcssure
Reactive Metals

Internal Bast

-'

tA 20. ABSTRACT (Continue an ueveeeo side It neceomsy snd Identify by bloc iw)

See back of form.

DD FOR
JAN

12LF41340

73

VEOITN OF I NOV 5 IS OBSOLETE

UNCLASSIFIED
SECURITY CLASSIFICATION OF THIS PAGE (WAR DaOte .16e0

UNCLASSIFIED
SECURITY CLASSIFICATION OF THIS PAGE

ws a 0,4(I

(U) Computer Program for Intenal Alumhmi.in-el-Air l'rplosions,. by Richard A. Reinhardt. Naval Postgraduate School. China Lake. Calif.. Naval Weapons Center, August 1983. 30 pp. (NWC TP 6449. publication UNCLASSIFIED.) (U) This report do,uments the intcrial explosin computer program INAL. used to calculate overpressures. temperatures. and chemical species present in the internal explosion of aluminized fuels in air. A complete listing of the program in HP-BASIC is presented. as well as a discussion of the function performed in each major subroutine. 9

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NWC TP 6449

CONTENTS InProurion........................................................
Minu Srog ction..................................................... Computat Section ................................................ omputatio.Se..o...............................................

3 3
43 4

Initial Approximatiop ..............................................

Regimes in Akui .................. ...............................

5I
6

Label 1GM................................................... Exit from Alcal ............................................... Subroutines in A lea! ............................................

Diagnostic Suabroutines............... .................................

6 6 7
7

Appendix A. Program INAL..........................................

Accession For

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DTIC?

DiStribution/

A'Valablit7 Coce

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NWC TP 6449

INTRODUCTION This report describes a program used to calculate overpressures in internal explosions of aluminized fuels in air. The program, formerly called INE, has been slightly modified and is called INAL (internal explosions with aluminum). An annotated copy of the INAL program appears in Appendix A. The calculations are based on the assumptions that the process as a whole is adiabatic, that the products are uniformly distributed through the volume, that chemical and thermal equilibria prevail, and that the ideal gas law may be used throughout. The adiabatic assumption in a constant volume system is equivalent to the requirement that there be no net change in internal energy: that is, that the ir.ternal energy of the products (34 chemical species are considered) must be equal to that of the "Itroduced fuel (inasmuch as all the other starting materials are elements in thei- thermochemical reference states). A description of the program can rather logically be divided into two segments: (I) the main program, in which the general procedure is to find, by trial and error, a product temperature for which the adiabatic condition holds: and (2) the subroutine. called Alcal, which carries out the equilibrium calculations and then finds the internal
energy change corresponding to the equilibrium set of products.

MAIN PROGRAM
INPUT SECTION

Fuel. enter formula and internal energy of formation. Computes formula mass: allows for zero C or If or no fuel. to zero. Enter concentration (kg/m 3 ) of fuel and of A]. Comput-.i moles of fuel and of atoms of Al, C, H, N, 0. Computes total initial internal energy.*
Cone (accessible from line 1780) resets flags, counters, and amounts of solids

NWC TP 6449 Temp (for entering trial temperature manually) may be accessed by use of special function key k4. After at !east two trials, Temp may be bypassed and interpolation used to find the new temperature.

COMPUTATION SECTION Cale calls up the compvtational subroutines Eq. Alcal. and Ex. Eq is a subroutine of ihe main program to evaluate equilibrium constants of formation of each of the 34 chemiral species. Kp is first computed from the stored parameters and then converted to K. (expressed in mole numbers). Kp is defined for each chemical species as the ratio of the activity of the species to the product of the activities of C, Al vapor. 1-2 , N2 , and 02, each raised to the power corresponding to the stoichiometric content of the element. In converting the Kp, the activities of gaseous species, including the elements, are changed to mole numbers. For the condensed species the standard state remains the pure phase, so that the activity is unity, except for C.1 Acal is the master subroutine which carries out equilibrium and energy

calculations. Results are displayed as "dU" (net) and "T high" or "T low"; dU = 0 is desired for convergence. A new temperature approximation is performed automatically by interpolatior, based on former T and dU values, or else it is entered manually with

k4.
Ex prepares termination of calculation. Calls up Molsum, finding the total moles of gases.

OUTPUT

Prints results of calculations.

Cv , the molar heat capacity at constant volume, is computed by finding dU at t,. nearby temperatures. An isentropic parameter, lambda, is found by using also dnldT (change of mole number of gas with temperature). Conclusion: various options allowed, as for new concentartions or a new fuel.

by P. A. Reiahdt and A. . XacDooal, N& (NWC If 6257, publicatin UNCI.SZFED.)

Nav4 Weapovs Ceuer. Adisatk Compsautlbn of Imau1 In Jfiom Aaminm.Casd Chnes in Air,
Postlproda School Cin Lake, Caif., NWC, January 1982.

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NWC TP 6449 ALCAL SUBROUTINE Alcal is the major computational subroutine wiiotv task is to find the niumbers of moles of the products present at equilibrium at the selected temperatiure. T;e conditions to be satisfied (other than for the trivial case of Ar) are tie atom baiance conditions for C. 1-. N. 0. and Al and the establishinent of chencia! equilibrium between each compound and its component elements in their reference states at the prevailing temperature. The master variables (all in mole nunibrs) are X = 06,1Y = ' Z =,> Aiv = Al metal vapor. Ace = activity of C (standard state - graplute). Of these. Y is always computed in closed for, n. from one to four of flit, %i-mihing master variables are found as unknown parameters. using the Newton-Rq.phso.) method. The actual number of unknowns is equal to four. reduced by the .ianbe:r of condensed phases present. Possible condens.:d phases are: AiO (solid oz liquid). Al (liquid). AIN (solid), C (solid). AIjC 3 (solid). The presence or absence of each condensed plase is indicated by a flag. to be set as de-'ribed later. The set of condensed phases is referred to as a regime: allowance is made it the program for about 20 different regines. Based on the values of the master variables and the Kn of focmliatiot. the mole number of each species is computed. Then the material balance in tile elements 0. N. C. and Al is written in teins of these mole numbers. Thus. there results a set of up to four simultaneous non-linear equations. It is this set which is used as the basis of the Newton-Raphson scheme to find the unknown paranciers. At the conclusion of an iteration, the newly generated values of the master variahIlc-s are used to repeat the calculations. In favorable situations each it-:ration results in improvement (although temporary divergence sometimes occurs). Iteration is repeated until errors in the material balances are less than one part in tei thousand.

INITIAL APPROXIMATION To begin the calculation, an initial approximation of the master %ariablcs is made using the subroutine -lpprox. In this approximation an arbitrary hierarchy of oxygen and nitrogen uptake is assumed. Oxygen is assumed to produce. in order. CO. A120 (g), ASO20 (c). 120. CO. and 0. When there is insufficient 0 to conw.e t all Al to AI 203. AIN is assumed p.esent. If there is not sufficient 0 to conert all C to CO. A14 C is considered if the temperature is low enough. This rather long subroutine has given many more satisfactory initial conditions than fhe simpler scheme described in Reference I. I is used once, or at most twice. for each new concentration that is run.

if
NWC 1? 6449 REGIMES IN ALCAL

if

It is necessary to assume which condensed phases are present, then perform the calculations previously outlined, and finally test for the presence of the cordensed phases. The following criteria must be met: (1) the quantity of the phase must be positive and (2) the formation constant must be satisfied. The tests are carried out after the convergence of the Newton's method calculation. If the tests fail. a different regime (setsets of mole numbers. is tried--the assumptions now based on the currently computed of condensed phases) An index Nw is used to identify the regime being considered. Eleven different values of Nw are allowed, which account for about 20 different regimes, since for most values of Nw graphite may be present or absent. A key to the Nw values is given at the end of the program in Appendix A.

LABEL 110.M
The section of Alcal beginning at label Ilo is the setup for the Newton's method calcuiation. (iiomO is merely an early entrance iltn Hom.) Dcpending on the regime selected, ii (the number of variables) and Nw (the index identifying the 1'-.'ge) are evaluated by the subroutines liet and Nwset. The regime is established in a variety of ways. Initially. Approx gives the first guess. Afterwards. the subroutine Alniest is used as criterion for all solids except AI4 C3 . which is looked for at florn2. At Exit and Exit) additional tests for alumina and -raphite are made. The variou. ibdivisions of Hom are designated Nw.x. where x is partly indicative of the value of Nw for the regime considered. The correspondence is imperfect since Nwl includes the cases of Aw = 1. 4. and 5 and Nw2 inchudes Nw = 21 and 6. In each case. initi i approximations arc set for each variable to be Solved. using latest results of the appropriate variable. Subroutine Newt is called to carry out the calculations (except Nw = 4. for which solution in closed form is possible;. Then either a new value of V., is used (as called for by Alntest and liset) or the program switches to llom2. As this point. if A14 C. had not been presupposed, but was found present, it is necessary to pass once again through Approx. Otherwise exit from the subroutine is prepared.

EXIT FROM ALCAL At Exit and Exritl it is necessary to check for negative amounts of alumina and graphite. If found. the appropriate flags must be reset and a return to Iom is required. If those tests are satisfactory. next, at label Ener,. the internal energy. for each species is calculated making use of the stored parameters and the nmb-r of moles of the species. If T = 2315 K (the melting point of alumina), the relative 6

-.

NWC ip 6449 amounts of the two phases of alumina are found from the energy balance. Return to the main program then takes place.

SUBROUTINES IN ALCAL Alatest sets flags for AIN. A12 0 3 , Lq ( !iquid Al), and Gr (graphite) based on the present value of the formation expression. as related to the formation constant for the first three, and on whether Acc has been found less titan unity (indicating no graphite). liset and Nwse: evaluate i (the number of variables to be solved for) and Nw (the index for the solids regime), based on the flags set by AIntest. Newt solves the set of simultaneous non-linear equations needed to find the values of the master variables, using the Newton-Raphson method. Fx gives the fitting functions for Newt. The subdivisions are labelled Fxy where y is a value appropriate to that of Nw. The subroutine generates a variable designated Fx (returned to Newt), which gives the fractional error in the stoichiometry for whichever element is being considered at the moment. Since Fx calls on Spec, mole numbers of all species are found each time. Diff first computes all the master variables which were not found in Fx and then calls Spec to find all the mole numbers of the gaseous species. Diff compuics mole numbers of the condensed species; and finally the errors in the material balances !oT 0, N, AJ. and C are returned to Fx. Spec ccmvputes the mole numbers of all gaseous species, given the current values of X. Z. Ah, a:nd Ace. Y -'-W is computed in closed form in Spec; it is nm-ded for computations on the hydrogen-containing species. For each species the mole number is computed by ;siing appropriate values of Kn , the formation constant.

DIAGNOSTIC SUBROUTINES Sseil is called at the end of each run to give first a check on the material bWance in each element and then, at Tezik, a comparison of the computed amounts with the equilibrium con:-ants of formation of each condensed phase and of several key gaseous spcies.

Painit . called whenever special function key kO has been depressed once. At each emus-gencc from News the mole numbers of all species are given in a condensed table. this is followed by Uml and Testk, which give output as previously described. These various checks are especiall> valuable in troubleshooting.
7 i

........

NWC 17 6449
Depressing special function key kI will cause execution of TRACE

VARIABLES Yn(*). Then during each iteration in Newt the relative error functions. used to test convergence, will be displayed. Each Yn(J) must drop below 0.0001 in absolute value before convergence is realized. This feature may be turned off by executing NORMAL.

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NWC 1? 6449
PROGRAM IAL

This program is written in lfewlett-Packards lIP-BASIC. and is intended for use on any of the HP 9845 series computers. In addition to the mlain program. tile data file '7111) and the key file "INEK- are neceded for operation. KEY FILE INEK

VEY 91-STORE -Left arW -Insert chparacter

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Check -(Chtck-0) -Execute

-Execute

KE-Execute

KE CONT Teep te V Esec VEY S TRACE PAUSE Iiset -Execute KEY 6 TRACE PAUSE S -Exqcv,te KEY 7 S 7, 3,6 REY v

KEY 1 -Cler line

KEYI3

-Clear line
LSTV KEY11 -Clear lane

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KEY3I -Unde'tned

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NWC TrP 6449 D)ATA FILE TIMD E.1quilibrium Constant of F:ormation I)Jia

-2.64217215 4.IVM24?I -8.5121&7992

3t95.U513M5 26%4.0692M5 401.5374Mi

-i1.443163634 1.441316479 -. 771591646 27.353411 29.75624115 1.1U7392I 19133911 44 -16.3430133692

-7.S97i35794j1E-5S 9.72321?13E-46 -1.7497U541E-14 t.I676939W2-e5 -4.72i2q5934f-S -2,4367raMf-05 i.4157313t4E-IS -1.47412U147E-35

2.49S791&243E-13 -.5 9.522745371E-lS -1 4.Y192121 6543 -- S 2.37493M392E-13 i

2.2544W3 -379.1674 4.593131464 6.7466315 13.1m97679 .749*5222? &1I.44364152 26641.4645 -12116.W5425 -191.952495

?.17169S?764E -S . 6.32419S771-SS I 8.435077673ES-S . 4.421654E-S I

I
-3.560374647t -2.m43174446 -6.14764*551A6 .7iS133lS614 3.497133637 -5.95275582 -IS.Ml -43.697593 -29.43593324 SM25677ifi95

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13MA519269 i2 .321315 2615.63429 -1.1454345 -1343U.Th60S3 15438.2%8UY UN3139S354.261256 i54312.SI779 11U7.36593 4.7683263592

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13.867M?425 S.2VOMUS2 -7.41178001i6 7.7834427223 9.7S11i771 -21.9673054972 -37.26147353? M9.327462644 -6.55489562564 -2418.3457294 -11.958115513 -12.4711153M2 -.37142S411396 -915163 -12.51659672 2S62.82767313 219.33512518 9.28584179 -15.5S72441176 -16.1531S46361

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-5.19S32483354E-S6

4.759413387E-IS -.5 &.nQW8347W2-35 1.95115?315844 -. i.146324MOM4~S~ 1.1623678SE-14 -1 I

-?.442572-P% 3.52621675SE4 6.1732276%1E-1f 9.14266i6521&S -i .i73s8842-14 1."29147157E-13 S.0647333193SE-14 I 4.6474Y2491E-45 -i .643=57S39.-IS -4.29713319ff3-SS -6.6129197SBR4E-S -S.1945462331-14 -7.6957594781-6 2.86i9527614E-5 -S.9?6838743lE-lS -i.625S53iS26E-SS 1.3&7217S992E-17
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26

NWC TP 6449 2. Internal Energy of Formation Data

131.27691 26411S.42%ff -5536.7S57 -O4940.1553 -3717.719M7 -0m114.54~41 -36101.3939 21092661

11.599712 3151159 61.7M732 50.69532 P2.AM56 31.13199 56.7432 12.472564

.66667516556 .6621i482 -. 603553262 6 -l.27i676803K-0 .66466955466 I -.111024618196 .111166571624 6 -.6616U6S816 .16631254 -.6663459W
-.

1364.276M6 -2961.6168e -2262.9668 -S72.49672 273.79376 I -6217.8424 -"6.616 6 -2192.823 -20%5.m7 -45%46.68N -90479 3306.2632 -435.42 -713.7744 4427.581 -6264.7132 -417.19548 I -37420.4418 3411.71336 -7102.212B -V192.4129 -4391.79

6"431.84 16395S8.46 -411677.36

1672177.44
2271419.92 I 2373.952 1763M1.94 6 -76487.6 -940244.8 -164717.2 -39617841.9 387565.23 6M62.M -657139.54 2650327.36 -2162256.6 983.36 I -1202S234.4 SO2958. -392311.512 -2465757.2

MUM MA5235 11.395124

1660438864 34.79576 i3fisAM ~ 32.6657 5056.641564? 644161.1319 63.224132 6U.474912

663681562

-2245.5397 S51LU16 1150.1M1 30.619512 3173.1226616 31.&511232 21445.6641 9.6437 3214.695629 -794.96 -29715.6292 -10349.4414 -1471365.672 -40.173619 1623 9476 691553.9142 75647.6269 536354169 -3M2.911290 2HM94.717U66 36116.646937 9025.79213 54534.993 4746?.K31L ?6m1.3m69p

.664225664 .116616425492 -. 6173515S2 6 .1660773M4

29.47629 .636663662 31.74619266 37.56464 13fi.548632 1464226 2Z.904059 31.550772 33.9275 66.61346 51.37166 264.3341H9 6P.76 U3.SiVx6 6316"16 6.5629 92.611V12 43.9077 .661366442 I .061932994 -6113199714 .31111"7412 .16740337 MOM2391 -. 6461466156 6 .311306402M -. 63296 -.1116474082 -.6631M 12 .06976 600462 .6623163

-2"69159.6 -6.1842463,5.t4 -31427.2M9 26311 -262S.606 -2923.912 -1923.4296 -32361.566 -S%4719.2 -474966.3

-234479.2B -1211.52 '293.12-13652 -. -32261.69

-1615156

27

AA

NWC TP 6449 3. Chemical Species Symbols

Al ANM

AlOH AlI U0 H0 02 AiM A133(s)

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28

NWC 1? 6449

INITIAL DISTRIBUTION
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NWC TP 644
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(1)

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