Computer Physics Communications 18 (1979) 377—384 © North-Holland Publishing Company
NUMERICAL MODELLING OF A CHEMICAL PLASMA III. DATSTOR: A program to create a data base containing information on rate coefficients of chemical reactions S.A. ROBERTS Department of Computer Studies, The University, Leeds, UK Received 9 October 1978; in revised form 9February 1979
PROGRAM SUMMARY Titleof program: DATSTOR
Nature of the physical problem DATSTOR is a program to create or update a permanent data base containing information relating to the rate coefficients ofchemical reactions, and to create or update a corresponding directory which provides a means for searching the data base for information for any given reaction.
Catalogue number: ACZF Program obtainable from: CPC Program Library, Queen’s University of Belfast, N. Ireland (see application form in this issue)
Method of solution To each chemical reaction are associated four integers from which the reaction may be uniquely identified, and the address of the data base record at which the rate information for the reaction is stored. The data base directory is designed so that given any four integers the corresponding data base address may be rapidly found. In the case ofthe program being used to update an existing data base, the old data base and directory are left unchanged, and a new data base and directory are created contaming the data of the old data base aswell as the current input data.
Computer: 1(1 1906A; Installation: University of Leeds Computing Centre Operation system: George 4 Programming language used: FORTRAN High speed store used: 46 kwords No. of bits in a word: 48 Overlay structure: none
Restrictions on the complexityof the problem The data base is designed to store three types of information, (1) a constant rate coefficient, (2) tables of rate coefficient vs. the chemical name of a particle which does not change during the chemical reaction, (3) tables of rate coefficients vs. effective electron temperature. Tables of rate coefficients vs. gas ambient temperature havenot been included.
No. of magnetic tapes required: none Other peripherals used: card reader, line printer, direct-access files No. of cards in combined program and test deck: 1511 Card punching code: EBCDIC
Typical running time 40 s
Keywords: chemical reactions, rate coefficients, database, plasma, laser 377
S.A. Roberts / Numerical modelling of a chemical plasma, III: DA TSTOR
378
LONG WRITE-UP 1. Introduction The code DATSTOR has been written to create or update a data base with a directory, containing all known rate information on chemical reactions within a given chemical system. The data base and directory are direct-access files and are designed to be used by the codes REACS [1] and PLASKEM [2] which are described in parts I and II of this series, The reactions are read in symbol form followed by the rate information. The chemical symbols are translated into four integers unique to the reaction. These four integers provide the means by which the rate information is traced via the directory when information for a given reaction is required from the data base.
2. Types of reaction and rate information Reactions which may be stored include any chemical reaction involving ground state atoms or molecules, positive or negative ions and electrons. The rate information is categorised into three types: (1) A single rate coefficient (2) A table of rate coefficients vs. the symbol name of a “passive participant molecule”, for example the rate kHe for the reaction CO +0+ He
-~
CO2 + He
is found under “HE” in the table of rate coefficients for the reaction CO + 0 CO2. (3) A table of rate coefficients (or cross-sections) vs. one dependent parameter. For use with the code PLASKEM, these tables consist of rate coefficients vs. the effective electron temperature (see part II of this paper, eq. (5)). These tables could be used for rate coefficients vs. gas ambient temperature, or crosssections vs. electron energy etc. The four integers identifying each reaction are formed in the way described in section 3 of part I U] of this series,
3. Description of the data base and directory A description of the data base is given in table lOb of part II [2].
The construction of the directory is best described by considering a particular reaction identified by the integers Ii, 12, 13 and 14. Each record of the directory holds up to four integers. If the reaction (Ii, 12, 13, 14) is in the directory then at the record with address Ii are stored the integers IADD1, and IAi~D2. At some address IADD, such that IADD1 ~ IADD ~ IADD2 is stored 12 together with two further integers IADD3, IADD4. Similarly at an address IADD such that IADD3 ‘~ IADD ~ IADD4 is stored 13, 14, the data base address at which the rate information begins for reaction (Ii, 12, 13, 14), and a switch, ISW. To facilitate the search through the directory, the 12, for given Ii (and the 13 for given Ii and 12) are stored in ascending order. Also, the switch ISW takes the values 1, —1 or 2 depending on whether the record is the first, the last or some middle record of consecutive records each containing data base addresses for reactions with the same Ii, 12 and 13 values (that is, having the same initial particles). ISW = 0 implies that there is only one reaction stored with the current II, 12, 13 values.
4. Program description The program DATSTOR consists of 8 routines, DATAB, DECODE, DATAIN, ORDER, SEQNCE, UPDATE, ASSIGN, INFOUT, and a function routine, JCOMP. An outline of the code is given in fig. 1. The data is read by DATAB, except for the reactions and rate information which is read by DECODE and DATAIN. DECODE converts each reaction into four integers, calls SEQNCE to sequence the list of reactions. ORDER is called to order the participants in a reaction to prevent degeneracy. DATAB calls UPDATE which creates the new data base and directory with the currently read data included with any data already stored in the existing (old) data base. ASSIGN is called to reassign labels to various arrays, and INFOUT is called at the end to print out the information which has been written to the new data base and directory. A more complete description follows. DATAB
S.A. Roberts/Numerical modelling of a chemical plasma, III: DA TSTOR
379
~ DATA B
!D~ODE1
~
TAINj
r~~]I OBEER]
UPIIkTEI
S~JCE
~ssIaL1
I
INFOTYr j
Fig. 1. Outline of the Code DATSTOR.
Input to DATAB is the chemical system within which all the reactions are contained. Each reaction is identified (by DECODE) by four integers Ii to 14. DATAB sorts the reactions into groups (each with the same Ii value) and subdivides into subgroups each with the same 12 value etc. To each reaction is matched the rate information, which is stored temporarily on the direct access file TEMP. DATAB calls UPDATE to update the existing directory and data base files and then writes the new version to the new directory and data base. SUBROUTINE DECODE (NELl, NA, SYM, LAB, NREACS)
This subroutine reads each reaction as a string of chemical symbols, and translates these into the four identifying integers Ii to 14. DECODE calls DATAIN Table 1 The arguments of DECODE (NELl, NA, SYM, LAB, NREACS)
to read the data for each reaction and to store it temporarily on the file TEMP. The set of reactions are sequenced in order of ascending Ii, then 12, etc., and the array LAB is assigned the addresses of the rate information stored in TEMP corresponding to this new order. The arguments of DECODE are listed and described in table 1. SUBROUTINE DATAIN (LAB, ISW, NR)
This subroutine checks the form in which the rate data is to be read, writes the data to the file TEMP and stores the addresses in LAB. The arguments of DATAIN are listed and described in table 2. SUBROUTINE SEQNCE (Jl, J2, J3, J4, LAB, NREACS) This subroutine changes the sequence of the list of integers stored in the arrays ii to J4, such that 11(1) is the smallest JI, etc., and, for constant Jl, the first J2 is smallest, etc. The addresses in LAB are changed to comply with the new sequence. The arguments of
SEQNCE are listed and described in table 3. Argument
Description
NELl
The number of elements in the chemical system
NA
Array containing maximum number of atoms for each element which are allowed to combine in a single molecule
SYM
Array containing the chemical symbol for each element
LAB
Integer array containing the addresses at which the Tate information is stored on file TEMP
NREACS
Number of reactions read from data file
Table 2 The arguments of DATAIN (LAB, ISW, NR) _________________________________________________________ Argument
Description
LAB
See table 1
ISW
=
NR
1, 2 or 3 depending on type ofdata being read (see section 2) Number of reactions currently read from data file
S.A. Roberts I Numerical modelling of a chemical plasma, III: DATSTOR
380
Table 3 Arguments of SEQNCE (Ji, J2, J3, J4, LAB, NREACS) Argument
Description________
11, J2, J3, J4
Integer arrays containing Ii to 14 values for each reaction. Reordered on exit from the routine
LAB
As in table 1, reordered on exit from the
___________
routine NREACS
Total number of reactions from the data file
14(NN) are assigned to K l(MM) to K4(MM), similarly the values A(NN) to B(NN) are assigned to Al(MM) to B l(MM) and the values stored in NA(NT) to C(NT) are assigned to NA1(MT) to C(MT). SUBROUTINE INFOUT This subroutine is accessed at the end of the run only if IDEBUG(l) is non-zero. INFOUT reads all the information stored on the new directory and data base and outputs this information together with the addresses at which it is stored to the off-line printer. FUNCTION JCOMP (I, A, J, B, K)
This subroutine is described in part I of this series SUBROUTINE UPDATE (LI 1, Il, 12, 13, 14, Il SW, NR, MR)
This subroutine updates the existing data base to include new data. If information has been read by DECODE belonging to a given group, then this new information in incorporated with the old, either by adding to the old or replacing old information if new data is read for a reaction already stored. The (possibly augmented) group is returned to DATAB. The arguments of UPDATE are listed and described in table 4, SUBROUTINE ASSIGN (Ii, 12, 13, 14, Kl, K2, K3, K4, A, M, N, B, NA, D, CA, C, Al, Mi, Ni, Bl, NA1, Dl, CAl, Cl, MM, NN, NT, MT) In this subroutine the values stored in Il(NN) to Table 4
Arguments of UPDATE (LIl, Ii, 12, 13, 14, I1SW, NR, MR) Argument
Description
Lii
Il, 12, 13, 14
The 11 value of the last group of reactions read from the old data base on the previous call of UPDATE Il to 14 values of the reaction currently read from the data file
I1SW
=
NR MR ____________
0 if the old data base contains no information between LII and U = 1 otherwise No. of reactions in group Il, read from data file No. of reactions in augmented group 11 on exit from UPDATE
_________________________________
[1]. Function JCOMP calls an ICL 1900 library routine ICOMP and will need to be rewritten for other computers. 5. Description of input Table 5 lists the input variables. IDEBUG is the debug switch which causes output to be printed or suppressed on whether itsrunning value is of I or 0 respectively.depending IDEBUG(l) causes the subroutine INFOUT, other of the elements of the IDEBUG array control debug output from the various subroutines. Input of the chemical reactions is in symbol form as follows: Each reaction is assumed to have three initial and three final particles (some of which may be blank). Each participant particle is written as a string of symbols representing the constituent atoms followed by a plus or minus sign if the particle is a positive or negative ion. The participant particles are separated by a comma. Each symbol is read on A2 format so that the symbols for an electron (E), carbon atom (C), comma, plus and minus signs must each be followed by a blank. All reactions of the type
A+B+M-’C+D+M with common A, B, C and D are read as one reaction followed by a table of M vs. rate coefficient, even if M is a blank. The construction of the symbol name for the passively participating molecule ‘M’ follows
the rules given in the description of input of part I of this paper.
S.A. Roberts / Numerical modelling of a chemical plasma, III: DA TSTOR
381
Table 5 Program input Card
Variable
Description
Unit
1
NELl
No. of elemental constituents in the plasma (+1 to include electrons)
Format 13
2
NA(J) Maximum number of atoms of type ‘J’ allowed 10(13,A2) SYM(J) to combine in a single molecule and the symbol J1, NELl name of atom of type j a) 3 IDEBUG(K) Debug switches 313 K1,3 (Each reaction requires one card of type 4, and one of type 5; where a table of rate coefficients is to be read, cards of type 6a or 6b and 6c are also required) 4
A(I) 1=1,30
5
IIRATE IIDENT
6a
ZNAME ZRATE
Reaction in symbol form as described in section5 A(1) = ‘—‘implies end of data Rate coefficient for the reaction of card 4 unless IIDENT#0 (see below) = 0 ii IIRATE is the rate coefficient = 1 if rate coefficients are to be read from cards of type 6a = 2 if rate coefficientsare to be read from cards of type 6b and 6c Chemical name of ‘passive’ molecule participating in the reaction of card 4 Corresponding rate coefficient
30A2 3/s or cm cm6/s
E7.1 12
A8 cm3/s or cm6/s
El.!
(Wherever IIDENT = 1, there should be —IIRATE cards of type 6a) 6b
NMAX
6c
TE(K) TRATE(K) K=1, NMAX
No. of entries in the following table of dcctron temperatures vs. rate coefficients Table of electron temperature vs. rate coefficients corresponding to reaction of card 4
13 6E10.3
a) SYM(1) should always be “E” for electron, NA(1) = 3 to allow for negative ions, neutral or positive ions.
6. Description of output IDEBUG (1) non-zero The contents of the new data base and directory are listed by running subroutine INFOUT at the end of a run. IDEBUG (2) non-zero
IDEBUG (3) non-zero Sufficient information is written out to keep a running check on what is read from the data file, what is read from the old data base, and what is being written to the new data base and directory.
7. Test cases The list of input reactions is written out, followed by their corresponding Ii, 12, 13, 14 values, and finally the re-sequenced list of Ii to 14 values,
The data for the first test case are given in table 6a. Six elemental constituents are considered, namely
S.A. Roberts / Numerical modelling of a chemical plasma, III: DA TSTOR
382
Table 6a Test data 1 Card
r I2 3 4 5
Data
a 30 1 r ~C
Card
I~
4,
a~’F_aC”(’,rfbt’., 1 .01,r 1 I i.OF—~’ (F
7 •1,00.f 0 I’
,
0
62 II 2’00.’36 63 , , H H 0 , H • 0 H 64 2.00.09 65 ,1,HH,H,H,l,
F~~L ,
.
—
66 4,00.OQ 67 a I , 0 0 , 0 , a , 68 1.01.09 69 a I • C 0 0 a C 0 •
a
1
l.or_ 2F
0 10 II
•
11
,
12 93 14 ~5 76 77 78 79 80 HI 82
1
2~ 00—70
F
,
(I
I
a
~
90 1~ol.0O
,o.,t(F~,r0O~’,
.1,oo.F
Data
12 ,N00,a,F’H.,”°, 13 4.0E.lr IH. ,N00.,(00,~OUO,40, Ii 4.01—12 16 ,00.,00,rO—,aoa I? 9.00.10 II 0 1 , N r , 4 0 0 • ~ 10 1.00.1” 20 , H — , I: 0 0 , . 0 0 , a ,
, , ,
21 3,08.00
22 ,C(’OOO,W,COUO.,OHa 73 2.01.10 26 ,Ca,000.,~’00,1a00.,C~J00°, 25 1.01.10 26 a C 0 0 0 0 . . I’ , C 0 U a . , 0 0 , , 2? 2.08.10 28 ,C00C0,N00,C~O,Hf0°’ 40a , 29 201.l0 1.01.10 31 30 ,C000,HaOH,C 32 ,C000,80,C00a900, , 33 9~0l.12 34 • C 0 0 0 — a 0 , 0 0 — a C C) 0 , , 55 8,01.11 36 a 0 0 — a H , H • a 0 0 a • 3? 2.01.00 58 a 0 0 — , N 0 0 , 0 0 , N 0 1) 39 2~oI.0° 40 ,00.,000,00,”00°a 41 3~51.l0 42 , 00. • 0 00 • 0. a 431:00.11 44 aO.,HH,00.aHg a 45 300.ll £6 , 0 . a 0 • 0 a a 47 2:01.11 48 a 0 — , 0 0 0 0 0 , N 0 , , 49 1.01.10 50 , 0. a I~ 00 4 00. a U 51 1:00.00 52 a 0 a 0 0 0 , 0 0 , 0 0 , a 539.00.15 04 aO,00,000, a a 8S.I.OIHOI 56 H s:oo.s~ 8? aO,O,00. • , 88 01,08HO 1 59 H 3:00.55 60 ,0,COaC0O, , a 61 .1.00*0 I
,
•
•HC..,00,Ea
.8,0860 1 II 5~0E.l0 ,OH.,H,HH0,1,
a
,;oo.o°
,0H.,0,HC0,1, a 2.08.10 ,Ha.,00,HOOaOa a 1.08.09 , H H a H H , I , a 1.00.0° a 0 0 • a H • N r 0 • 0 83 1.00.00 84 ,00.,0,0I’O,E, 85 3.00.18 OH ,Cnoo.,Cr,co(aaCO~aEa 87 5.01.13 88 a 0 . , H H • H 0 0 a I 89 8~o0—IO 00 •0.,P0,~~~0,la a °2 ,0.,0,(’O.E’ 01 2.01.10 2.01—10 03 84 a ~ .0,409, 95 7.01.10 OH a I a N 0 0 , N r’ 0 — a 07 —1.01*0 1 00 F’ 3.00—Il 00 , 0 0 , 0 , 100 —1.00.001 101 0 l~OF—51 102 ~ a 183 1.0l*F’ I 104 I’ 2.01.30 105 ,1,HH.H,H, 1O61.0E.l~ 107 a V , H H 0 , H — , 0 H a 108 5.01.12 109 a I , 0 0 0 , N r , o — 110 1,01.11 , • 0 , F. , 0 — 112 1.01.12 113 , I , 0 0 , 0 , r — 114 3.01—12 115 a N 4 0 , N , 0. 1162,00.10 117 ,I,C~’ aCa0 110 3.00.14 119 ,I,000,00,IFa 120 5.01.13 121 122°°°
123
Table 6b Test data 2 Card
Data
Card
6 1 38 2C 31) 5H 2 1 0 0 0 5 a H , H a N H , I 4 1,31.09 O a H . • H 0 Ci , N 0 6 0.90.00 9 a 0 . , Pa 0 0 , N 0 81,11.0° 0
9 a 0 0 — 10 1~9l.09
a
Data •
60
388
a
a
0 .
,
H
,
0 . a 0
8 0 0 a N 0
o
—
a 0 0
554 555 556 557 558 559 560 ~6l
a a
a
a
0.00.14 13 0.8230 0.0100 0,1060 0,1300 0,1760 ,
C 0
• 0 a 1
a C 0
a
2 00 00. 08 01 Cl
O.1’001.15 0.5081014 0,5001.13 0.0C08012 0.0800.11
0.8428 0,9491 0,1128 0.1391
1,000,0,C0a 562 1.00.12 2 Sa.3 0
88 00 Hi 01
0,1000.14 0,8730 o•,I00I~13 o,9950 0,1008012 0,1180 0,1001.11 Q,jOSl
OH 00 01 01
0,20HI.14 0,2001.15 0,2000.12 0,2000.11
S.A. Roberts / Numerical modelling of a chemical plasma, III: DA TSTOR
383
Table 6b (contined) Card
Data
Card
N 0 0 a
11 a 0 • a 02 1.01.80 03 a 0 0 a 84 1.98.10 15 a 0 • a
C
•
a
0.
a
N a 4 H H a
0 • I a
CO
a
a N 0
a
H H
0 a
N 0
0
,
COO a
a
a
364
a
a
a I a
,
0
I
574
a a a
54 1.31.00 35 a 0 0 —
0,1800 01
0.1008010
a
03 a 0 0 . a N N 0 a 0 0 0 0 a N N • 56 1.00.01 55 a 0 H — a 0 a H 0 0 a I a a 56 2.01.00 0? a 0 N — a 0 8 , N 0 0 0 a 0 H a 56 1.00.00 09 a09.aH.NHOa0a a HO i;oo—oc
a
a
•
01 0,3501.11 0 ~ a
00 0,2000.14 0,858! 9641 00 OH 0.5000014 0,3001.13 00 0.2000082 0,2001’13 0.1188 Q, 01 01 0,5001.12 01 0,2000,11 0.1571 01 0.5001.11
00 0,1000.15 0,7340 00 0.2001.03 00 0,1001’12 0,8461 00 Oa20011ll 08 0.0000.11 0.1180 01 0~20OI.11 01 O’aI?HIOll
a
00 0,5001.84 00 0.5001.13 08 0,5000.18 01 8.5001.11 509 0,1410 01 0,2001.80 0,1738 01 0,5001.10 300 0 NNOaNNaOa a 591 2,lI~Il 2 5°? 3 593 0,8068 00 0.2000a’OQ 0.1168 01 0,2501’09 504 ,l•PINO,t,1a880*a a 505 2.08.03 2 5~6 03 507 0,7838 00 0.0001.04 r.8028 00 0,2001014 5’8 0,6600 00 0.0001.13 0.9088 00 0,2000.13 5°9 0.1028 01 0.1001.02 0.1088 1)1 0.0800012 600 0,1260 01 0.1008.11 0.1378 01 0,2000,11 601 0,1800 01 0.1001.10 .02 a F , N 0 0 a 0 a 0 a a 603 1.70—11 2 H04 3 605 0,7000 HF) 0.1101010 r.112I 01 0,1701.10 6(6 a F • N H (F • H 0 • H — a a 607 1.00.10 2 606 8 6o9 0.7128 00 0,7008.12 0.7500 04) 0.5008012 640 (‘.0570 00 0.~C00~’l1 C,’451 00 0,5001,11 611 0,1321 01 0.7008.10 0,1041 01 0,4101o10 612. 60 3•*’* 507 368
,
52 0.00.10
0.1978
575 a V a N C a N a 0 — a a 3761.01.122 57? II 570 0.7090 00 0.5000.14 o,7220 379 0,7631 00 0.5001.13 0.8028 500 0.9309 00 0.5001.82 0.1038 501 0,1520 01 0.5500”ll 0.1971 522 ,I,00,IaFaN0*, 583 2.01—12 2 50414 505 0.7458 00 0.2000014 o,7581 506 0,7808 00 0.200113 0.8128
a
a 0 F’ a 0 , 0 0 a I a 5.00.1’ •OflaOa000aOa a 3,08.10 a 0 (I — a N 1) • 0 0 a N N a I a 1.11.10 ,0Ci.,NaNOOala a 4~0E—Io , 0 0 a H a 9 0 a 0 a I a 4coe.1o a 0 01 — , o a 0 o a ~ a 1.01.01 a 0 F) — a 0 01 0 , 0 0 0 — 8 0 3.58.05 a 0 0. •N 0 , N 0 0. p 0 a 1.01.02 a00Fo,N80Oa00aN00Q~a
0.1350 01 0.2801.81
a I • C 0 0 a 0 a I • C H SaIl 2.0013 2 569 13 370 0.783! 00 0.1008014 o,0021 571 0.8600 00 0.1008002 0.I001’13 0,108! 0.9088 5?? 0,1020 01 573 0.1260 00 0.10C1—II 0,1370
a
24 6:51.10 75 a 0 — a N N a N (4 0 a I a a 26 2.08.19 2? a 0 — • 0 0 0 • 0 0 0 a 0 a 28 5.31.10 29 aO,NN0•6O.aNOa 30 2.00.10 31 aOO,NN0,ONO°a0a 32 2:00.12 33 a H ~ a 0 0 • H 0 0 , 0 a 36 37 38 39 40 41 42 43 ~4 65 66 67 60 49 50 00
0,704.8 00 0.2001.03 0.7411 00 0,5001,13 0.7808 0! 0.1000.12 r.,8~0000 0.2000”12 a,9461 00 o,5001’l2 0,1098 01 0,1081.11
563 5o6 567
a
I a
0 0 0
20 6.00.01’ 71 , 0 — a P~ 0 a 22 2,60.11’ 23
a
0 0 a
16 5.00.15 07 a 0 a II 2.60.10 09 a 0 . a
0 0 —
0 0
Data
0,8680 00 0.2008.02 0,9881 0,1050 01 0.2001.11 0.1168
0.7920 0,8380 0.9790 0,1070
00 00 00 01
0,1001013 0.1000.12 0,1008.11 0,1001.10
0.1790 01 0,2001.09
0.8388 0,9648 0,1108 0,1570
00 00 01 01
0,5008.04 0,3000.13 0.5000.12 0,5008.11
0,1970 01 0,1508010
8,7090 00 0.1000011 0,100! 01 0,1000010
electrons, C, N, H, 0 and He. The following chemical reactions with their rates are taken from the paper by Shields et a!. [3]. The second set of test data includes all the reactions listed by Smith and Thomson [4], chapter 6, but excluding those involving large cluster ions. This data set is partly listed in table 6b. Note that it contains tables of rate coefficients vs. electron temperature. Selected output is given at the end of this paper.
Drs. Robin Thomson, Hugh Lamberton and Denis Hall for helpful discussions. This work has been carried out with the support of Procurement Executive, Ministry of Defence, sponsored by DCVD.
Acknowledg ement
[4] K. Smith and R.M. Computer lasers (Plenum Press,Thomson, New York, 1978). modeling of gas
The author would like to thank Professor Kenneth Smith for providing the motivation for this work and
References [1] S.A. Roberts, Comput. Phys. Commun. 18 (1979) 353. [2] S.A. Roberts, Comput. Phys. Commun. 18 (1979) 363. [3] H. Shields, A.L.S. Smith and B. Norris,J. Appl. Phys. 9 (1976) 1587.
384
S.A. Roberts/Nutnerical modelling of a chemical plasma, III: DA TSTOR
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