EQ3NR, A Computer Program for Geochemical Aqueous Speciation ...

More documents

Recommendations

Info

10. Code Architecture and Flow of ExecutionThe purpose of the present chapter is to describe the structure of the software itself. This materialis primarily included because it is required as part of the documentation to satisfy NUREG-0856(Silling, 1983). It does not provide anything necessary for the typical code user. It may be helpfulto those few users who desire to modify the code for whatever purpose.In the present description, we will not make it a point to describe the role and function of everymodule in the source code. For such descriptions, the reader is referred to the relevant glossariesof modules. For EQ3NR modules, see Appendix B of the present report. For EQLIB modules,see Appendix A of the EQ3/6 Package Overview and Installation Guide (Wolery, 1992). Thepurpose here is to describe the main features and essential aspects of the structure of the code.The purpose is not to provide detailed design documentation. Readers who want more detailedinformation are invited to examine the source code itself, which is reasonably well-documentedinternally.The main program is the module eq3nr.f. It directs the overall process of code execution. Thisis illustrated in Figure 4, which is a simplified flow diagram of the code from the point of viewof this module. The first function of eq3nr.f is to get the time and date, which it does by callingthe EQLIB module timdat.f. This module contains UNIX-dependent code. The main programthen writes the code name and version identification, the copyright notice, and the time and dateinformation to the screen and output files. Its next step is to initialize the dimensioning variableswhich correspond to the dimensioning parameters. Dimensioning variables are used to pass dimensioningdata in the calling sequences of called modules; FORTRAN does not generally allowparameters (in the special FORTRAN sense) to be passed in calling sequences.Recall that EQ3NR will run multiple problems stacked on a single input file. The line “20 continue”is a return point in the main program to which execution flows after a single problem hasbeen solved. After this point, the code initializes the relevant arrays and variables, setting theircontents to zero or some other appropriate null value equivalent. The purpose of this is to providea clean slate for the solution of the next problem. The main program then calls module rdinp.fto read the first or a following problem on the input file. If no new problem is found, the problemexecution stage is presumed to be finished. The main program then gets the current time and dateand writes the starting and ending times and dates to the screen and output files. After that, itmakes a “normal exit” and execution stops.Module rdinp.f does the following. If the input file has not been opened on a previous call, itopens it. Using an EQLIB module called stripl.f, it copies the input file to a file called inputs,deleting any comment lines. The original input file is then closed. The code then subsequentlyreads the stripped input file instead. Module rdinp.f looks at the first line of this file to see if itis in “W” or “D” format. It then repositions the file pointer at the top of the file.- 188 -
STARTGet the time and date(call eqlib/timdat.f)Open the output and data1 filesWrite disclaimers, version ID,and time/date to the output andscreen filesGet the temperature range flag (ntpr)and set some compound constantswhich depend on the temperature(call eqlib/gntpr.f)TONEXTPAGESet the values of the dimensioningvariables; initialize certain constants,such as the gas constantGet the name (character string)for the option for computing theactivity coefficients of the aqueousspecies (call eqlib/nactop.f)Label 20: return point for a new problem;“zero” variables and arrayspertaining to a given problemIf the input file is not open, open itand make a stripped copy; readthe input for the first or a followingproblem from the stripped inputfile (call rdinp.f)Read the top part of the data1 file:species and phase names, compositions,reactions, and standardstate thermodynamic data; executeany input file options to alterthermodynamic data as part of thecurrent problem (call indatx.f)Find indices of the H + and Cl - ions(call eqlib/gspion.f)Moreinput found?yesSet species status flags (call flgstx.f)noGet the time and date and write themto the output and screen filesWrite “normal exit” to these filesand stopENDFROMPAGES 3AND 4Figure 4 (page 1 of 4). Simplified flow diagram of the EQ3NR main program (eq3nr.f).- 189 -
Page 1 and 2:
UCRL-MA-110662 PT IIIEQ3NR, A Compu
Page 3:
EQ3NR, A Computer Program forGeoche
Page 6 and 7:
Requests to obtain the software und
Page 8 and 9:
6.2. Cautions .....................
Page 10 and 11:
sφb sgStoichiometric reaction coef
Page 12 and 13:
n, n' Symbols used to represent cat
Page 14 and 15:
α sα φα σψβResidual function
Page 16 and 17:
- Subscript denoting a reaction pro
Page 18 and 19:
chemical evolution of such a water.
Page 20 and 21:
Table 1. Major characteristics of t
Page 22 and 23:
may be used as an input file to res
Page 25 and 26:
2.1. Introduction2. Speciation-Solu
Page 27 and 28:
m i=C i molar-------------------- ,
Page 29 and 30:
cies in which an anion is separated
Page 31 and 32:
In either the EQ3NR or EQ6 type for
Page 33 and 34:
cause the result is affected by the
Page 35 and 36:
The sulfide component (HS - and rel
Page 37 and 38:
This is valid for i and j of any ch
Page 39 and 40:
molecular weight of HCO - 3 (61.016
Page 41 and 42:
pH values, the concentration of CO
Page 43 and 44:
• Using the reported alkalinity a
Page 45 and 46:
• ∆G o at all temperatures and
Page 47 and 48:
o• ∆G - = ∆G - = 0 at all tem
Page 49 and 50:
2.3.7. Measures of Mineral Saturati
Page 51 and 52:
more stable hematite, Fe 2 O 3 ). I
Page 53 and 54:
of practical usage in concentrated
Page 55 and 56:
some solutions, inaccuracy, defined
Page 57 and 58:
le 2 of Helgeson (1969). These data
Page 59 and 60:
logγCl-=- A γ, 10I---------------
Page 61 and 62:
e discussed later in more detail, t
Page 63 and 64:
φB MX() I = B MX() I + IB' MX() I(
Page 65 and 66:
1.0g(α-/I) g(α√I)0.80.60.4α =
Page 67 and 68:
1µ MMX= -- z M-----6z X1µ MXX= --
Page 69 and 70:
EE λ()Iλ'MM' () I = - -----------
Page 71 and 72:
ln a w=Σm- -------Ω+ ∑+ ∑2
Page 73 and 74:
equivalent to the term in ζ Nca th
Page 75 and 76:
The equations for solutions contain
Page 77 and 78:
λ NM=L NMX'--------------z X'(175)
Page 79 and 80:
There has also been some occasional
Page 81 and 82:
4.1. Introduction4. Activity Coeffi
Page 83 and 84:
In EQ3/6, all solid solution models
Page 85 and 86:
Here W ψ is the single interaction
Page 87 and 88:
5.1. Basis Species5. Basis Species:
Page 89 and 90:
HgCl 3-=Hg 2+ 3Cl - +(212)This is r
Page 91 and 92:
to charge balance. These species ap
Page 93 and 94:
cies. Then all organics can be kept
Page 95 and 96:
The user is cautioned that the numb
Page 97 and 98:
Summary of EQ3NR input file paramet
Page 99 and 100:
0 = Print all aqueous species.1 = P
Page 101 and 102:
-1 = Suppress.0 = Replace the log K
Page 103 and 104:
jflag= 3 csp= 1291.8data file maste
Page 105 and 106:
Example of the same EQ3NR input fil
Page 107 and 108:
tration of O 2(aq) will be computed
Page 109 and 110:
“--- input constraints ---” is
Page 111 and 112:
or imply its endorsement, recommend
Page 113 and 114:
iopt1 = -1 (redox option switch)iop
Page 115 and 116:
----- Elemental composition of the
Page 117 and 118:
acetate 0.5623-122 -122.2500 -0.155
Page 119 and 120:
hexahydrite -2.855 -3.894 huntite 1
Page 121 and 122:
switch with species=jflag= 3 csp= 3
Page 123 and 124:
The EQ3NR output file (swmajp.3o),
Page 125 and 126:
aqueous species accounting for 99%
Page 127 and 128:
Reston, Virginia, 210 p.endit.tempc
Page 129 and 130:
| residual functions | |1.e-10 || c
Page 131 and 132:
cacl+ 0.1112E-05 -5.9538 -0.0525 0.
Page 133 and 134:
- - - - - - - - - - - - - - - - - -
Page 135 and 136:
electrical balancing on the sodium
Page 137 and 138:
| internal || rational || - ACTIVIT
Page 139 and 140:
ho2- 0.5226E-19 -19.2818 -0.0369 0.
Page 141 and 142:
tolbt= 0. toldl= 0. tolsat= 0.iterm
Page 143 and 144:
The EQ3NR output file (fo2mineq.3o)
Page 145 and 146:
----- major aqueous species contrib
Page 147 and 148:
In this particular case, the measur
Page 149 and 150:
|Electrical Balancing on || code se
Page 151 and 152:
ph eh pemodified nbs ph scale 1.100
Page 153 and 154: - - - - - - - - - - - - - - - - - -
Page 155 and 156: The analytical data include a measu
Page 157 and 158: uebal= nonenxmod= 0*data file maste
Page 159 and 160: The EQ3NR output file for the Dead
Page 161 and 162: alance lumpings, except that1. effe
Page 163 and 164: The EQ3NR input file (swphcl.3i), t
Page 165 and 166: | * off || on || - PITZER DATABASE
Page 167 and 168: ca++ 0.1026E-01 -1.9887 -0.6668 0.2
Page 169 and 170: 8. The EQ3NR to EQ6 Connection: The
Page 171 and 172: Example of an EQ3NR pickup file in
Page 173 and 174: s Q∑The first part of this vector
Page 175 and 176: This creates a problem analogous to
Page 177 and 178: If the new vector of master iterati
Page 179 and 180: could dominate more than one mass b
Page 181 and 182: β 3+ ≈ 0Al , k + 1Substitution o
Page 183 and 184: This differs from the previous resu
Page 185 and 186: logx w⎛⎞⎜⎟⎜⎟⎜⎟⎜
Page 187 and 188: δ i k + 1where n is the number of
Page 189 and 190: method by simply updating the activ
Page 191 and 192: s Q∑J ss'=∂α -----------------
Page 193 and 194: α w=⎛⎞⎜⎟⎜⎟⎜⎟⎜⎟
Page 195 and 196: logm s=ℵ ss*----------- - logγ s
Page 197 and 198: s Q∑logK σψ= b σψσψlogx σ
Page 199 and 200: ⎛x⎜x1α s------ logK b r- b sr(
Page 201 and 202: β s=α s(354)The corresponding Jac
Page 203: - 187 -
Page 207 and 208: FROMPREVIOUSPAGECompute mass balanc
Page 209 and 210: If the input file is in “W” for
Page 211 and 212: were rewritten. Depending on the ch
Page 213 and 214: BEGINFROMPAGES3 AND 4TONEXTPAGEInit
Page 215 and 216: FROMPREVIOUSPAGEyesIsthe cycle test
Page 217 and 218: BEGINTONEXTPAGEZero the del array (
Page 219 and 220: BEGINTONEXTPAGESave the current val
Page 221 and 222: FROMPREVIOUSPAGETONEXTPAGEIncrement
Page 223 and 224: AcknowledgmentsThanks are due to ma
Page 225 and 226: Chen, C.-T. A., and Marshall, W. L.
Page 227 and 228: Huang, H.-H., 1989, Estimation of P
Page 229 and 230: II, American Chemical Society Sympo
Page 231 and 232: Thorstenson, D. C., 1983, The conce
Page 233 and 234: aaphiabdhabdotInterpolating polynom
Page 235 and 236: gamxThe max norm of activity coeffi
Page 237 and 238: W dlogxw Array of partial derivativ
Page 239 and 240: ieriindexiindx1iktmaxiktparinsgflio
Page 241 and 242: jxmodkctkctionkdimkebalkhydrkkndexk
Page 243 and 244: g T ngt Total number of gas species
Page 245 and 246: nspecArray that contains the indice
Page 247 and 248: values; k = nalpha(n) for the n-th
Page 249 and 250: uelemduenditueqlrnueqlstugasujtypeu
Page 251 and 252: N w wfs Weight fraction of solvent
Page 253 and 254: Appendix B. Glossary of EQ3NR Modul
Page 255 and 256:
Appendix C. EQ3NR Error MessagesAll
Page 257 and 258:
Message: * error - (eq3nr/eq3nr) Ha
Page 259 and 260:
Message: * error - (eq3nr/indatx) T
Page 261 and 262:
Message: * note - (eq3nr/eq3nr) Cou
show all

EQ3NR, A Computer Program for Geochemical Aqueous Speciation ...

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?