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

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|DEVELOPMENT OPTIONS (used for code development) ||----------------------------------------------------------------------|| none ||----------------------------------------------------------------------||TOLERANCES (desired values) (defaults) ||----------------------------------------------------------------------|| residual functions | |1.e-10 || correction terms | |1.e-10 || saturation state | |0.5 ||number of N-R iterations | |30 ||----------------------------------------------------------------------|The EQ3NR output file (acidmwb.3o) the redox couple test case (beginning with the messageannouncing the end of Newton-Raphson iteration):•••(Material deleted)•••Hybrid newton-raphson iteration converged in7 steps.----- Summary of the Aqueous Phase ---------- Elemental composition of the aqueous phase -----element mg/l mg/kg moles/kgo 0.92814E+06 0.92814E+06 0.5801113224E+02al 1400.0 1400.0 0.5188734687E-01ca 173.00 173.00 0.4316583154E-02fe 11700. 11700. 0.2095009830E+00h 0.11228E+06 0.11228E+06 0.1113975425E+03k 128.00 128.00 0.3273799725E-02mg 685.00 685.00 0.2818350558E-01na 92.500 92.500 0.4023528825E-02si 60.767 60.767 0.2163626771E-02s 20028. 20028. 0.6245863179E+00----- elemental composition as strict basis species -----species mg/l mg/kg moles/kgh2o 0.10451E+07 0.10451E+07 0.5801113224E+02al+++ 1400.0 1400.0 0.5188734687E-01ca++ 173.00 173.00 0.4316583154E-02fe++ 11700. 11700. 0.2095009830E+00h+ 0.11228E+06 0.11228E+06 0.1113975425E+03k+ 128.00 128.00 0.3273799725E-02mg++ 685.00 685.00 0.2818350558E-01na+ 92.500 92.500 0.4023528825E-02sio2(aq) 130.00 130.00 0.2163626771E-02so4-- 60000. 60000. 0.6245863179E+00--- equivalent composition of the aqueous phase (cte balances) ---original basisexisting basisspecies moles/kg h2o species moles/kg h2oh2o 0.5801113224E+02 h2o 0.5801113224E+02al+++ 0.5188734687E-01 al+++ 0.5188734687E-01ca++ 0.4316583154E-02 ca++ 0.4316583154E-02fe++ 0.1620499069E+00 fe++ 0.1620499069E+00h+ 0.1113975425E+03 h+ 0.1113975425E+03k+ 0.3273799725E-02 k+ 0.3273799725E-02mg++ 0.2818350558E-01 mg++ 0.2818350558E-01na+ 0.4023528825E-02 na+ 0.4023528825E-02sio2(aq) 0.2163626771E-02 sio2(aq) 0.2163626771E-02so4-- 0.6245863179E+00 so4-- 0.6245863179E+00fe+++ 0.4745107604E-01 fe+++ 0.4745107604E-01single ion activities and activity coefficients are here definedwith respect to the modified nbs ph scale- 134 -
ph eh pemodified nbs ph scale 1.1000 0.6220 1.0497E+01rational ph scale 0.9972 0.6281 1.0600E+01activity of water = 0.98698log activity of water = -0.00569true osmotic coefficient= 0.86473stoichiometric osmotic coefficient= 0.52784sum of true molalities= 0.8410930958290sum of stoichiometric molalities= 1.3779110304192true ionic strength= 0.9234813342655stoichiometric ionic strength= 2.3659275751669----- electrical balance totals -----equiv/kgsigma(mz) cations = 0.4554314096E+00sigma(mz) anions = -0.6295683831E+00total charge = 0.1084999793E+01mean charge = 0.5424998963E+00charge imbalance = -0.1741369735E+00total charge = sigma(mz) cations + abs ( sigma(mz) anions )mean charge = 1/2 total chargethe electrical imbalance is-16.0 per cent of the total charge-32.1 per cent of the mean charge-38.2 per cent of sigma(mz) cations-27.7 per cent of abs ( sigma(mz) anions )----- activity ratios of ions -----log ( act(al+++ ) / act(h+)xx 3 ) = -0.0861log ( act(ca++ ) / act(h+)xx 2 ) = -1.0602log ( act(fe++ ) / act(h+)xx 2 ) = 0.4761log ( act(k+ ) / act(h+)xx 1 ) = -1.6809log ( act(mg++ ) / act(h+)xx 2 ) = -0.3497log ( act(na+ ) / act(h+)xx 1 ) = -1.5500log ( act(sio2(aq) ) ) = -2.6648log ( act(so4-- ) x act(h+)xx 2 ) = -3.8058log ( act(fe+++ ) / act(h+)xx 3 ) = 0.6877log ( act(h2(aq) ) ) = -26.2886log ( act(hs- ) x act(h+)xx 1 ) = -62.8963log ( act(o2(aq) ) ) = -39.4856log ( act(oh- ) x act(h+)xx 1 ) = -13.9843log ( act(so3-- ) x act(h+)xx 2 ) = -30.6086----- distribution of aqueous species -----species molal conc log conc log g activity log acthso4- 0.2789E+00 -0.5546 -0.1662 0.1902E+00 -0.7208so4-- 0.1582E+00 -0.8008 -0.8050 0.2479E-01 -1.6058h+ 0.1006E+00 -0.9972 -0.1028 0.7943E-01 -1.1000fe++ 0.8774E-01 -1.0568 -0.6671 0.1888E-01 -1.7239feso4(aq) 0.7431E-01 -1.1290 0.0000 0.7431E-01 -1.1290fe+++ 0.3466E-01 -1.4601 -1.1522 0.2442E-02 -2.6123al(so4)2- 0.2970E-01 -1.5273 -0.1662 0.2025E-01 -1.6935mgso4(aq) 0.1828E-01 -1.7380 0.0000 0.1828E-01 -1.7380also4+ 0.1635E-01 -1.7864 -0.1921 0.1051E-01 -1.9785mg++ 0.9902E-02 -2.0043 -0.5454 0.2820E-02 -2.5497feso4+ 0.8118E-02 -2.0905 -0.1921 0.5216E-02 -2.2826al+++ 0.5836E-02 -2.2339 -1.1522 0.4111E-03 -3.3861fe(so4)2- 0.3598E-02 -2.4440 -0.1662 0.2454E-02 -2.6102na+ 0.3484E-02 -2.4579 -0.1921 0.2239E-02 -2.6500k+ 0.2795E-02 -2.5536 -0.2273 0.1656E-02 -2.7809ca++ 0.2552E-02 -2.5931 -0.6671 0.5493E-03 -3.2602sio2(aq) 0.2164E-02 -2.6648 0.0000 0.2164E-02 -2.6648caso4(aq) 0.1764E-02 -2.7534 0.0000 0.1764E-02 -2.7534fehso4++ 0.1052E-02 -2.9781 -0.8000 0.1667E-03 -3.7781naso4- 0.5392E-03 -3.2683 -0.1662 0.3677E-03 -3.4345kso4- 0.4569E-03 -3.3401 -0.1662 0.3116E-03 -3.5064khso4(aq) 0.2165E-04 -4.6645 0.0000 0.2165E-04 -4.6645h2so4(aq) 0.1494E-04 -4.8258 0.0000 0.1494E-04 -4.8258feoh++ 0.8195E-05 -5.0865 -0.8000 0.1299E-05 -5.8865fe3(oh)4(5+) 0.3355E-05 -5.4743 -4.2722 0.1793E-09 -9.7465fe(oh)2+ 0.1316E-05 -5.8808 -0.1921 0.8455E-06 -6.0729aloh++ 0.3252E-06 -6.4878 -0.8000 0.5154E-07 -7.2878fe2(oh)2++++ 0.3857E-07 -7.4138 -2.8876 0.4995E-10 -10.3014- 135 -
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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
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: |Electrical Balancing on || code se
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(
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β s=α s(354)The corresponding Jac
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- 187 -
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STARTGet the time and date(call eql
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FROMPREVIOUSPAGECompute mass balanc
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If the input file is in “W” for
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were rewritten. Depending on the ch
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BEGINFROMPAGES3 AND 4TONEXTPAGEInit
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FROMPREVIOUSPAGEyesIsthe cycle test
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BEGINTONEXTPAGEZero the del array (
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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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