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Added ColdChem.dat.
Added antarcticite test case. git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@12477 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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ColdChem.dat
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ColdChem.dat
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# A low-temperature thermodynamic model for the Na-K-Ca-Mg-Cl system incorporating new experimental heat capacities in KCl, MgCl2, and CaCl2 solutions
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# Jonathan D. Toner* and David C. Catling
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#
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# University of Washington, Box 351310, Dept. Earth & Space Sciences, Seattle, WA 98195, USA.
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#
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# *Corresponding author.
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# Address: Department of Earth and Space Sciences,
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# University of Washington,
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# Seattle, WA 98195, USA.
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# Tel.: +1 267 604 3488.
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# E-mail address: toner2@uw.edu.
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SOLUTION_MASTER_SPECIES
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H H+ -1 H 1.008
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H(1) H+ -1 0
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E e- 0 0 0
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O H2O 0 O 15.999
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O(-2) H2O 0 0
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Ca Ca+2 0 Ca 40.08
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Mg Mg+2 0 Mg 24.31
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Na Na+ 0 Na 22.99
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K K+ 0 K 39.1
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Cl Cl- 0 Cl 35.45
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SOLUTION_SPECIES
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H+ = H+
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log_k 0
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e- = e-
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log_k 0
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H2O = H2O
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log_k 0
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Ca+2 = Ca+2
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log_k 0
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Mg+2 = Mg+2
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log_k 0
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Na+ = Na+
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log_k 0
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K+ = K+
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log_k 0
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Cl- = Cl-
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log_k 0
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H2O = OH- + H+
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log_k -14 #This is an arbitrary value that does not affect equilibrium calculations, but it is needed for the pH to converge
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PHASES
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Halite
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NaCl = Na+ + Cl-
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-analytic -9.606048E+01 -6.152239E-02 2.086358E+03 4.367979E+01 -1.162482E+05 2.495688E-05
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Hydrohalite
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NaCl:2H2O = Na+ + Cl- + 2H2O
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-analytic -1.214098E+02 -5.738522E-02 2.689744E+03 5.286240E+01 -1.312980E+05 1.958827E-05
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Sylvite
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KCl = K+ + Cl-
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-analytic -7.020208E+02 -4.070341E-01 1.677311E+04 3.050010E+02 -4.782161E+05 2.103981E-04
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Bischofite
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MgCl2:6H2O = Mg+2 + 2Cl- + 6H2O
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-analytic -1.786578E+03 -9.605101E-01 5.013377E+04 7.600068E+02 -1.426531E+06 5.040756E-04
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MgCl2:8H2O
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MgCl2:8H2O = Mg+2 + 2Cl- + 8H2O
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-analytic -1.808556E+03 -9.546438E-01 5.001267E+04 7.684689E+02 -1.440632E+06 4.978749E-04
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MgCl2:12H2O
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MgCl2:12H2O = Mg+2 + 2Cl- + 12H2O
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-analytic -1.856375E+03 -9.428645E-01 5.128306E+04 7.848729E+02 -1.469460E+06 4.863533E-04
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Antarcticite
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CaCl2:6H2O = Ca+2 + 2Cl- + 6H2O
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-analytic -2.476352E+02 -8.279662E-02 7.813821E+03 1.022614E+02 -3.387875E+05 9.113140E-06
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Carnallite
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KCl:MgCl2:6H2O = K+ + Mg++ + 3Cl- + 6H2O
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-analytic -2.487591E+03 -1.367138E+00 6.645652E+04 1.064736E+03 -1.904437E+06 7.142247E-04
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Tachyhydrite
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CaCl2:(MgCl2)2:12H2O = Ca++ + 2Mg++ + 6Cl- + 12H2O
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-analytic -3.730521E+03 -2.018006E+00 1.025378E+05 1.595861E+03 -3.146541E+06 1.032461E-03
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Ice(s)
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H2O = H2O
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-analytic -1.109763E+01 5.119954E-03 3.488801E+02 3.654094E+00 -7.517729E+03 -5.095877E-06
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PITZER
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-MacInnes false
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-use_etheta true
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-redox false
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-B0
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Na+ Cl- 9.453590E-02 -1.029526E+02 -3.148337E+00 1.235428E-03 9.016755E-06 -3.593663E+04
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K+ Cl- 5.730851E-02 -1.676200E+03 5.134622E+00 -8.460400E-03 -1.312333E-05 2.529023E+05
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Ca+2 Cl- 3.185290E+00 -1.915206E+03 -4.228102E+00 -1.030794E-02 -1.494005E-05 -2.184469E+05
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Mg+2 Cl- 3.633622E-01 -7.846814E+02 -5.090166E+00 -5.841228E-03 1.799852E-05 -3.455532E+04
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-B1
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Na+ Cl- 2.935459E-01 -1.179951E+03 -2.479335E+00 9.269606E-03 -7.146649E-06 1.339078E+05
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K+ Cl- 2.132909E-01 6.522105E+03 4.568767E+01 -6.167230E-02 -2.027812E-05 6.366004E+04
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Ca+2 Cl- 1.806308E+00 7.564361E+03 4.979876E+01 -9.186378E-02 4.882815E-06 -1.509380E+05
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Mg+2 Cl- 1.662861E+00 1.073994E+05 8.714230E+02 -2.941786E+00 1.777190E-03 -2.256047E+06
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-B2
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Na+ Cl- -3.128958E-02 -3.303268E+03 -3.555640E+00 -8.454705E-03 -1.470121E-06 1.909998E+05
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K+ Cl- -1.210139E-02 6.775903E+02 -8.849485E+00 -2.940259E-02 6.550896E-05 -3.644717E+05
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Ca+2 Cl- -3.626416E+00 4.502099E+03 9.300551E+00 1.301995E-02 1.431765E-05 1.077702E+05
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Mg+2 Cl- -2.189898E-02 1.368778E+04 6.152767E+01 -6.202308E-02 -3.449397E-05 -4.127512E+05
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-C0
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Na+ Cl- -3.259881E-04 2.702032E+02 5.363750E-01 2.027204E-03 -2.944370E-06 -1.230420E+04
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K+ Cl- -1.830227E-03 1.392397E+01 -9.466847E-01 2.942558E-03 -7.558534E-07 -1.009247E+04
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Ca+2 Cl- -6.301968E-02 -2.156389E+02 -5.233730E-01 1.373959E-04 1.051028E-06 2.173029E+04
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Mg+2 Cl- 4.589085E-03 -2.556442E+02 -1.086253E+00 3.228544E-03 -2.253318E-06 1.570094E+04
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-ALPHAS
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Na+ Cl- 2 0.5
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K+ Cl- 2 0.5
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Ca+2 Cl- 1 0.1
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Mg+2 Cl- 2 0.5
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-PSI
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Na+ K+ Cl- -1.779373E-04 -1.040903E+02 -9.600127E-01 3.798245E-03 -2.694881E-06 1.907985E+03
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Na+ Ca+2 Cl- 7.071449E-03 1.162377E+00 3.968477E-02 1.074046E-05 -2.317654E-07 -4.455962E+02
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Na+ Mg+2 Cl- -1.188591E-02 -1.333176E+02 -1.029486E+00 3.319676E-03 -1.675388E-06 3.382237E+03
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K+ Ca+2 Cl- -1.255046E-02 -7.183402E+01 -5.620572E-01 1.988658E-03 -1.268796E-06 1.497738E+03
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K+ Mg+2 Cl- -3.544483E-02 -7.653212E+01 -6.540130E-01 2.423192E-03 -1.299026E-06 2.195446E+03
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Ca+2 Mg+2 Cl- -2.066873E-02 2.455355E+03 1.792928E+01 -5.668618E-02 3.273993E-05 -6.154678E+04
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-THETA
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Na+ K+ -1.923407E-02 -5.727410E+00 1.426391E-02 -1.590941E-04 1.765455E-07 4.779805E+02
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Na+ Ca+2 7.467444E-02 -1.263733E+03 -1.053151E+01 3.895790E-02 -2.559181E-05 2.672430E+04
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Na+ Mg+2 8.366465E-02 7.422448E+02 8.427566E+00 -3.817081E-02 2.901070E-05 -1.314068E+04
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K+ Ca+2 3.683742E-02 -1.237422E+01 -9.377607E-02 6.893352E-04 -2.199498E-07 3.522728E+01
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K+ Mg+2 6.394019E-02 -1.614531E+01 -3.292433E-02 7.799125E-04 -7.973027E-07 -1.369604E+03
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Ca+2 Mg+2 1.135045E-01 3.857309E+03 2.586536E+01 -7.344585E-02 3.697597E-05 -1.050549E+05
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-APHI
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3.914750e-1 5.715406e2 1.409425 1.425910e-3 -1.431259e-6 -2.388202e4
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