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

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Following the parameters discussed above are the symbols of the kct chemical elements in thesystem and their masses in moles relative to one kilogram of solvent (mte). The calculated electricalimbalance (electr) is given in the same format.The last part of the EQ3NR pickup file gives the names of the “run” master iteration variables(the “run” basis species), the corresponding “data file” basis species, and the values of the correspondingvariables. These are the base ten logarithms of the molal concentrations of the “run”basis species. If a “run” basis species is not the same as the corresponding “data file” master species,it marks the pair of species for a basis switch.Example of an EQ3NR pickup file in “W” format:* pickup file written by eq3nr.3245R124x* supported by eqlib.3245R153EQ3NR input file name= swmaj.3iDescription= "Sea water, major ions only"Version number= 3245 Stage number= 01Created 06/08/90 Creator= T.J. WoleryRevised 06/08/90 Revisor= T.J. WolerySea water, including only the major ions. This is a considerablypared-down version of swtst.3i, which contains the full benchmarksea water test case of Nordstrom et al. (1979, Table III).Purpose: to test the code on a small problem involving a moderatelyconcentrated solution. The activity coefficients of the aqueousspecies are calculated from the B-dot equation and related equations.ReferencesNordstrom, D. K., et al., 1979, A comparison of computerized chemicalmodels for equilibrium calculations in aqueous systems, in Jenne,E. A., editor, Chemical Modeling in Aqueous Systems, ACS SymposiumSeries, v. 93, American Chemical Society, Washington, D.C.,p. 857-892.endit.tempci= 0.25000E+02nxmod= 0iopg1= 0 iopg2= 0 iopg3= 0iopg4= 0 iopg5= 0 iopg6= 0iopg7= 0 iopg8= 0 iopg9= 0iopg10= 0kct= 9 ksq= 10 kmt= 10kxt= 10 kdim= 10 kprs= 0o0.556274183683972E+02ca0.102874395765819E-01cl0.545882260556139E+00h0.111018733446243E+03c0.202200001512726E-02k0.102076049472423E-01mg0.531495584904613E-01na0.468382242128759E+00s0.282312979158834E-01electr0.954079658003204E-03h2o h2o 0.174435898352698E+01ca++ ca++ -0.203301523866778E+01cl- cl- -0.280373596842018E+00h+ h+ -0.810794436314582E+01hco3- hco3- -0.289243634492398E+01k+ k+ -0.200081837042004E+01mg++ mg++ -0.139017351362375E+01na+ na+ -0.351762770888127E+00so4-- so4-- -0.187880994095832E+01o2(g) o2(g) -0.164317709391211E+02- 154 -
Example of an EQ3NR pickup file in “D” format:c pickup file written by eq3nr.3245R124 |c supported by eqlib.3245R153 ||EQ3NR input file name= swmaj.3i ||Description= "Sea water, major ions only" ||Version number= 3245 Stage number= 01 ||Created 06/08/90 Creator= T.J. Wolery ||Revised 06/08/90 Revisor= T.J. Wolery || || Sea water, including only the major ions. This is a considerably ||pared-down version of swtst.3i, which contains the full benchmark ||sea water test case of Nordstrom et al. (1979, Table III). || || Purpose: to test the code on a small problem involving a moderately ||concentrated solution. The activity coefficients of the aqueous ||species are calculated from the B-dot equation and related equations. || || References || ||Nordstrom, D. K., et al., 1979, A comparison of computerized chemical || models for equilibrium calculations in aqueous systems, in Jenne, || E. A., editor, Chemical Modeling in Aqueous Systems, ACS Symposium || Series, v. 93, American Chemical Society, Washington, D.C., || p. 857-892. || ||----------------------------------------------------------------------|| temperature (C) | 25.000 ||----------------------------------------------------------------------|| electrical imbalance | 9.540796580032040E-04 ||----------------------------------------------------------------------|| number of aqueous master species | 10 ||----------------------------------------------------------------------|| position of last pure mineral | 10 ||----------------------------------------------------------------------|| position of last solid solution | 10 ||----------------------------------------------------------------------|| suppressed species (suppress,replace,augmentk,augmentg) value ||----------------------------------------------------------------------|| none ||----------------------------------------------------------------------|| iopg options ||----------------------------------------------------------------------|| - pH SCALE CONVENTION - || * modified NBS || internal || rational || - ACTIVITY COEFFICIENT OPTIONS - || * use B-dot equation || Davies' equation || Pitzer's equations ||----------------------------------------------------------------------|| elements, moles and moles aqueous ||----------------------------------------------------------------------||o | 5.562741836839716E+01| 0.000000000000000E+00||ca | 1.028743957658190E-02| 0.000000000000000E+00||cl | 5.458822605561392E-01| 0.000000000000000E+00||h | 1.110187334462426E+02| 0.000000000000000E+00||c | 2.022000015127257E-03| 0.000000000000000E+00||k | 1.020760494724228E-02| 0.000000000000000E+00||mg | 5.314955849046130E-02| 0.000000000000000E+00||na | 4.683822421287592E-01| 0.000000000000000E+00||s | 2.823129791588344E-02| 0.000000000000000E+00||----------------------------------------------------------------------|| master species and logarithmic basis variables ||----------------------------------------------------------------------||h2o |h2o | 1.744358983526984E+00||ca++ |ca++ | -2.033015238667785E+00||cl- |cl- | -2.803735968420180E-01||h+ |h+ | -8.107944363145821E+00||hco3- |hco3- | -2.892436344923985E+00||k+ |k+ | -2.000818370420036E+00||mg++ |mg++ | -1.390173513623747E+00||na+ |na+ | -3.517627708881266E-01||so4-- |so4-- | -1.878809940958323E+00||o2(g) |o2(g) | -1.643177093912114E+01||----------------------------------------------------------------------|| physically removed subsystem (solid solution, mineral, moles) ||----------------------------------------------------------------------|| none | | ||----------------------------------------------------------------------|- 155 -
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UCRL-MA-110662 PT IIIEQ3NR, A Compu
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EQ3NR, A Computer Program forGeoche
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Requests to obtain the software und
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6.2. Cautions .....................
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sφb sgStoichiometric reaction coef
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n, n' Symbols used to represent cat
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α sα φα σψβResidual function
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- Subscript denoting a reaction pro
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chemical evolution of such a water.
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Table 1. Major characteristics of t
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may be used as an input file to res
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2.1. Introduction2. Speciation-Solu
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m i=C i molar-------------------- ,
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cies in which an anion is separated
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In either the EQ3NR or EQ6 type for
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cause the result is affected by the
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The sulfide component (HS - and rel
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This is valid for i and j of any ch
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molecular weight of HCO - 3 (61.016
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pH values, the concentration of CO
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• Using the reported alkalinity a
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• ∆G o at all temperatures and
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o• ∆G - = ∆G - = 0 at all tem
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2.3.7. Measures of Mineral Saturati
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more stable hematite, Fe 2 O 3 ). I
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of practical usage in concentrated
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some solutions, inaccuracy, defined
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le 2 of Helgeson (1969). These data
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logγCl-=- A γ, 10I---------------
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e discussed later in more detail, t
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φB MX() I = B MX() I + IB' MX() I(
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1.0g(α-/I) g(α√I)0.80.60.4α =
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1µ MMX= -- z M-----6z X1µ MXX= --
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EE λ()Iλ'MM' () I = - -----------
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ln a w=Σm- -------Ω+ ∑+ ∑2
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equivalent to the term in ζ Nca th
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The equations for solutions contain
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λ NM=L NMX'--------------z X'(175)
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There has also been some occasional
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4.1. Introduction4. Activity Coeffi
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In EQ3/6, all solid solution models
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Here W ψ is the single interaction
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5.1. Basis Species5. Basis Species:
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HgCl 3-=Hg 2+ 3Cl - +(212)This is r
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to charge balance. These species ap
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cies. Then all organics can be kept
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The user is cautioned that the numb
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Summary of EQ3NR input file paramet
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0 = Print all aqueous species.1 = P
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-1 = Suppress.0 = Replace the log K
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jflag= 3 csp= 1291.8data file maste
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Example of the same EQ3NR input fil
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tration of O 2(aq) will be computed
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“--- input constraints ---” is
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or imply its endorsement, recommend
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iopt1 = -1 (redox option switch)iop
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----- Elemental composition of the
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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: 8. The EQ3NR to EQ6 Connection: The
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
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Page 205 and 206: STARTGet the time and date(call eql
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
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FROMPREVIOUSPAGETONEXTPAGEIncrement
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AcknowledgmentsThanks are due to ma
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Chen, C.-T. A., and Marshall, W. L.
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Huang, H.-H., 1989, Estimation of P
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II, American Chemical Society Sympo
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Thorstenson, D. C., 1983, The conce
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aaphiabdhabdotInterpolating polynom
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gamxThe max norm of activity coeffi
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W dlogxw Array of partial derivativ
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ieriindexiindx1iktmaxiktparinsgflio
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jxmodkctkctionkdimkebalkhydrkkndexk
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g T ngt Total number of gas species
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nspecArray that contains the indice
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values; k = nalpha(n) for the n-th
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uelemduenditueqlrnueqlstugasujtypeu
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N w wfs Weight fraction of solvent
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Appendix B. Glossary of EQ3NR Modul
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Appendix C. EQ3NR Error MessagesAll
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Message: * error - (eq3nr/eq3nr) Ha
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Message: * error - (eq3nr/indatx) T
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Message: * note - (eq3nr/eq3nr) Cou
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