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Phreeqc submodule and the databases. #2512

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Just for now


[T] Thermodynamic Database offered by Phreeqc.

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renchao-lu authored and endJunction committed May 26, 2019
commit 7e3355974113fe66287bd8aefd281d1d9d1533bd

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# A low-temperature aqueous thermodynamic model for the Na-K-Ca-Mg-Cl-SO4 system incorporating new experimental heat capacities in Na2SO4, K2SO4, and MgSO4 solutions
# Jonathan D. Toner* and David C. Catling
# University of Washington, Box 351310, Dept. Earth & Space Sciences, Seattle, WA 98195, USA.
# *Corresponding author.
# Address: Department of Earth and Space Sciences,
# University of Washington,
# Seattle, WA 98195, USA.
# Tel.: +1 267 304 3488.
# E-mail address:

H H+ -1 H 1.008
H(1) H+ -1 0
E e- 0 0 0
O H2O 0 O 15.999
O(-2) H2O 0 0
Ca Ca+2 0 Ca 40.08
Mg Mg+2 0 Mg 24.31
Na Na+ 0 Na 22.99
K K+ 0 K 39.1
Cl Cl- 0 Cl 35.45
S SO4-2 0 SO4 32.064
S(6) SO4-2 0 SO4

H+ = H+
log_k 0
e- = e-
log_k 0
H2O = H2O
log_k 0
Ca+2 = Ca+2
log_k 0
Mg+2 = Mg+2
log_k 0
Na+ = Na+
log_k 0
K+ = K+
log_k 0
Cl- = Cl-
log_k 0
SO4-2 = SO4-2
log_k 0
H2O = OH- + H+
log_k -14 #This is an arbitrary value that does not affect equilibrium calculations, but it is needed for the pH to converge

NaCl = Na+ + Cl-
-analytic -9.23625740E+01 -7.13492206E-02 1.41235386E+03 4.37540523E+01 -7.21340330E+04 3.41140194E-05

NaCl:2H2O = Na+ + Cl- + 2H2O
-analytic -1.17676947E+02 -6.72022066E-02 2.00972645E+03 5.29295029E+01 -8.71730584E+04 2.87396671E-05

KCl = K+ + Cl-
-analytic 1.30535936E+02 -3.91368319E-02 -9.24194776E+03 -3.82764516E+01 3.37736436E+05 4.44874215E-05

MgCl2:6H2O = Mg+2 + 2Cl- + 6H2O
-analytic 2.46395926E+01 5.90910963E-02 2.68456507E+03 -1.57871021E+01 -2.39877356E+05 -5.56842159E-05

MgCl2:8H2O = Mg+2 + 2Cl- + 8H2O
-analytic 2.69077213E+00 6.49725432E-02 2.56108150E+03 -7.33697311E+00 -2.53958289E+05 -6.18927911E-05

MgCl2:12H2O = Mg+2 + 2Cl- + 12H2O
-analytic -4.49253758E+01 7.67593043E-02 3.78276461E+03 9.06144419E+00 -2.82777364E+05 -7.34185840E-05

CaCl2:6H2O = Ca+2 + 2Cl- + 6H2O
-analytic 1.71173898E+02 1.63268100E-02 -8.70571336E+03 -5.91637207E+01 2.80039803E+05 3.89050726E-06

CaCl2:(MgCl2)2:12H2O = Ca+2 + 2Mg+2 + 6Cl- + 12H2O
-analytic 3.10860794E+02 1.20385179E-01 -8.86746311E+03 -1.17203076E+02 -1.54324050E+05 -9.23150187E-05

KCl:MgCl2:6H2O = K+ + Mg+2 + 3Cl- + 6H2O
-analytic 1.56104237E+02 2.03620204E-02 -7.00685183E+03 -5.43378253E+01 9.81771561E+04 -1.14446488E-05

Na2SO4 = 2Na+ + SO4-2
-analytic -3.13937828E+02 -1.76359486E-01 5.28479187E+03 1.38977671E+02 -7.05695508E+03 5.26794201E-05

Na2SO4:7H2O = SO4-2 + 2Na+ + 7H2O
-analytic -3.68783721E+02 -1.33957871E-01 6.38320125E+03 1.55953002E+02 -4.38686621E+04 1.39735831E-05

Na2SO4:10H2O = SO4-2 + 2Na+ + 10H2O
-analytic -3.93041371E+02 -1.15799382E-01 6.95494838E+03 1.63237757E+02 -5.96588151E+04 -2.60642888E-06

K2SO4 = + SO4-2 + 2K+
-analytic 1.41687324E+02 -1.05584131E-01 -1.62343991E+04 -2.94715072E+01 8.17047533E+05 6.96054072E-05

MgSO4:H2O = Mg+2 + SO4-2 + H2O
-analytic -3.49669727E+01 1.76920651E-02 2.64049686E+03 1.08857869E+01 -6.34864920E+04 -6.11799971E-05

MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O
-analytic -6.81724987E+01 2.94897825E-02 3.17069950E+03 2.23669891E+01 -7.98876029E+04 -7.25663369E-05

MgSO4:5H2O = Mg+2 + SO4-2 + 5H2O
-analytic -6.92062298E+01 3.66908088E-02 3.13139607E+03 2.19723515E+01 -8.74531243E+04 -7.66417563E-05

MgSO4:6H2O = Mg+2 + SO4-2 + 6H2O
-analytic -1.00693049E+02 2.98849036E-02 3.79328662E+03 3.44889393E+01 -9.77593009E+04 -7.58852810E-05

MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O
-analytic -1.10425078E+02 4.08263248E-02 3.95268946E+03 3.71600191E+01 -1.07994396E+05 -8.54183412E-05

MgSO4:11H2O = Mg+2 + SO4-2 + 11H2O
-analytic -1.13029147E+02 6.89739442E-02 3.43274278E+03 3.64737964E+01 -1.38912702E+05 -1.01323586E-04

CaSO4 = Ca+2 + SO4-2
-analytic 1.25508515E+02 -2.49527795E-02 -9.46640889E+03 -3.88058764E+01 4.68580957E+05 -3.78445438E-07

CaSO4:0.5H2O = Ca+2 + SO4-2 + 0.5H2O
-analytic 1.18525066E+02 -2.42694474E-02 -9.09736725E+03 -3.62932246E+01 4.64837895E+05 -1.44767707E-06

CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O
-analytic 9.69061600E+01 -2.31595527E-02 -8.89061112E+03 -2.80934173E+01 4.52668487E+05 -4.08874814E-06

Na2SO4:3K2SO4 = 2 Na+ + 6 K+ + 4 SO4-2
-analytic 1.10794543E+02 -4.93115909E-01 -4.38771671E+04 5.05658399E+01 2.44408218E+06 2.61498202E-04

Na2SO4:MgSO4:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O
-analytic -3.75885479E+02 -1.46894117E-01 6.19555534E+03 1.61361329E+02 -8.69668193E+04 -1.98717832E-05

Na2SO4:CaSO4 = Ca+2 + 2 Na+ + 2 SO4-2
-analytic -1.87511668E+02 -2.01304073E-01 -4.60183145E+03 1.00166462E+02 4.61530552E+05 5.22956285E-05

Na4(SO4)2:CaSO4:2H2O = Ca+2 + 4 Na+ + 3 SO4-2 + 2 H2O
-analytic -5.25232591E+02 -3.75040464E-01 2.14771374E+02 2.49266418E+02 4.39413848E+05 1.00769993E-04

K2SO4:MgSO4:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
-analytic 7.37667329E+01 -7.60958854E-02 -1.35246770E+04 -7.10349343E+00 7.37158615E+05 -2.95995158E-06

K2SO4:MgSO4:6H2O = Mg+2 + 2 K+ + 2 SO4-2 + 6 H2O
-analytic 4.20245214E+01 -7.57009316E-02 -1.30402925E+04 5.01856840E+00 7.19286773E+05 -6.27878932E-06

K2SO4:2MgSO4 = 2 Mg+2 + 2 K+ + 3 SO4-2
-analytic 8.78610984E+01 -7.72219676E-02 -1.09297236E+04 -1.43233545E+01 7.06598327E+05 -4.61211534E-05

K2SO4:CaSO4:H2O = Ca+2 + 2 K+ + 2 SO4-2 + H2O
-analytic 2.54391866E+02 -1.29225053E-01 -2.60137019E+04 -6.32157717E+01 1.27809630E+06 6.71236125E-05

KCl:MgSO4:2.75H2O = Mg+2 + K+ + SO4-2 + Cl- + 2.75 H2O
-analytic 7.47495508E+01 -1.37384934E-02 -6.25984683E+03 -2.04483400E+01 2.67789365E+05 -2.40584160E-05

K2SO4:MgSO4:Ca2(SO4)2:2H2O = 2 Ca+2 + Mg+2 + 2 K+ + 4 SO4-2 + 2H2O
-analytic 3.40116106E+02 -1.38682532E-01 -3.28748928E+04 -8.93875361E+01 1.68392249E+06 6.77703603E-06

H2O = H2O
-analytic -1.10976341E+01 5.11995404E-03 3.48880086E+02 3.65409383E+00 -7.51772938E+03 -5.09587694E-06

-MacInnes false
-use_etheta true
-redox false

Na+ Cl- 9.14649401E-02 3.79801366E+02 -4.90110805E+00 2.22963373E-03 1.52080581E-05 -1.23087011E+05
K+ Cl- 5.71195081E-02 -2.90431558E+02 -1.48678192E+00 -1.64799613E-03 5.54444329E-06 -1.30826093E+04
Ca+2 Cl- 3.16259193E+00 -1.23921067E+03 -3.93053140E+00 -8.65400860E-03 -1.31441465E-05 -2.45290782E+05
Mg+2 Cl- 3.63859308E-01 8.29468216E+02 -1.92141894E-01 3.07212441E-03 -3.00517607E-07 -8.27658755E+04
Na+ SO4-2 -3.46325304E-02 -1.23902955E+03 -3.91132942E+00 -1.04975634E-03 6.84916461E-06 3.91127017E+04
K+ SO4-2 -2.85235185E-01 -4.96002051E+02 -4.38384404E+00 -2.40952655E-02 6.03857471E-05 -1.46896107E+03
Ca+2 SO4-2 4.92369892E-02 7.26898202E+04 7.76481530E+01 9.79624192E-01 -1.16664955E-03 -3.61557818E+06
Mg+2 SO4-2 2.21726691E-01 -3.71912474E+03 -9.88159123E+00 -1.35278206E-03 1.05808689E-05 1.69215288E+05

Na+ Cl- 2.84765738E-01 -5.29643274E+03 -1.44176456E+01 -1.65432118E-02 4.02189441E-05 2.49801971E+05
K+ Cl- 2.11598280E-01 -1.64214177E+03 -7.25863112E+00 -9.73682396E-03 2.88345391E-05 1.08926901E+03
Ca+2 Cl- 1.79602312E+00 -3.47835644E+03 -5.46805175E+00 -1.39156928E-02 1.11743263E-05 1.32399994E+05
Mg+2 Cl- 1.66306195E+00 8.79459314E+03 1.70594977E+01 3.67157132E-02 -4.09093883E-05 -4.19173045E+05
Na+ SO4-2 9.08435489E-01 2.92677599E+02 -2.41321273E+01 1.27034327E-01 -9.59077709E-05 -2.43541591E+05
K+ SO4-2 3.80606793E-01 -2.87804839E+04 -2.83183661E+01 -3.01898316E-01 3.35058782E-04 1.58952951E+06
Ca+2 SO4-2 3.61452594E+00 -2.00359432E+05 -3.62710742E+02 -2.50919770E+00 3.57835688E-03 8.40395776E+06
Mg+2 SO4-2 3.31832544E+00 3.59303088E+04 1.06912025E+02 2.06266994E-01 -3.96723351E-04 -1.14174440E+06

Na+ Cl- -2.43653114E-02 -3.89593796E+03 4.70784204E-01 -7.45515374E-03 -1.73562079E-05 3.44943259E+05
K+ Cl- -1.13225945E-02 -1.01928896E+03 -1.37051659E+00 -4.23447042E-03 7.65961704E-07 4.77907476E+04
Ca+2 Cl- -3.59786737E+00 2.05038674E+03 5.20141195E+00 1.24673606E-02 1.30373780E-05 2.42563331E+05
Mg+2 Cl- -2.33325594E-02 1.89902359E+02 3.16007089E+00 5.23142195E-03 -1.58642893E-05 4.01051252E+04
Na+ SO4-2 1.29297286E-01 -1.61114017E+03 9.74700333E-01 2.11100450E-02 -4.53880030E-05 1.67377181E+05
K+ SO4-2 5.84120931E-01 -8.73709333E+03 9.79894787E+00 -6.05359427E-02 -2.94178063E-05 7.22133576E+05
Ca+2 SO4-2 -6.48536341E+01 1.14702215E+06 6.07285214E+02 2.15271214E+01 -2.58888085E-02 -5.75996541E+07
Mg+2 SO4-2 -3.43527864E+01 1.31036469E+06 2.93088060E+03 8.71247613E+00 -1.41457090E-02 -5.84119982E+07

Na+ Cl- -1.44675793E-04 1.84098991E+02 3.10540828E-01 2.98078169E-03 -3.92989780E-06 -4.71597370E+03
K+ Cl- -1.84317106E-03 -3.09193697E+02 -2.44073786E-01 -1.04873830E-03 5.99728205E-07 2.74053587E+04
Ca+2 Cl- -6.25205928E-02 -3.28893136E+01 -1.55416953E-01 5.54063013E-04 3.21763846E-07 1.00838661E+04
Mg+2 Cl- 4.54861472E-03 -1.43787677E+02 -2.70434720E-01 -8.33291002E-05 2.23958734E-07 1.08747231E+04
Na+ SO4-2 1.13534592E-02 -3.21888276E+03 -3.85446069E+00 -2.48487042E-02 2.71996165E-05 1.97677249E+05
K+ SO4-2 7.03370745E-02 1.08502374E+03 4.74518080E+00 9.13356461E-03 -2.52960231E-05 -1.74419961E+04
Ca+2 SO4-2 -1.08807759E-01 -2.53266014E+04 -1.71588258E+01 -3.48129067E-01 3.76232190E-04 1.38133321E+06
Mg+2 SO4-2 2.55536866E-02 -9.02540124E+02 -4.17375011E+00 5.55800908E-03 2.49279895E-07 3.06180721E+04

Na+ Cl- 2 0.5
K+ Cl- 2 0.5
Ca+2 Cl- 1 0.1
Mg+2 Cl- 2 0.5
Na+ SO4-2 2 0.5
K+ SO4-2 2 0.5
Ca+2 SO4-2 1.4 12
Mg+2 SO4-2 1.4 12

Na+ K+ Cl- -8.75146963E-04 -1.31251503E-01 1.46364991E-02 -3.89172849E-05 1.60456551E-08 -2.48979095E+01
Na+ Ca+2 Cl- 7.10063151E-03 2.82235816E+01 1.39941607E-01 8.32672101E-05 -3.10321710E-07 -1.82187238E+03
Na+ Mg+2 Cl- -8.72872402E-03 2.43863222E+02 -5.52482360E-01 8.08154172E-03 -7.45123570E-06 -1.42340505E+04
K+ Ca+2 Cl- -9.70714792E-03 -4.44357423E+00 -3.10611807E-03 9.58988655E-06 -5.38702035E-09 1.11108536E+01
K+ Mg+2 Cl- -3.09323702E-02 -8.72837467E+00 2.95701229E-02 -7.69621716E-05 3.67321725E-08 -1.46301115E+02
Ca+2 Mg+2 Cl- -1.09027531E-02 -4.10818988E+02 -3.62754763E+00 1.31070634E-02 -8.26208145E-06 7.97179489E+03
Na+ K+ SO4-2 -1.27611420E-02 2.81713911E+00 -1.89525727E-02 -6.18291854E-05 1.42613139E-07 -6.25022041E+02
Na+ Ca+2 SO4-2 5.33425832E-02 -1.70285067E+01 1.67155581E-02 -9.67411193E-04 1.06636951E-06 -1.23592376E+02
Na+ Mg+2 SO4-2 -1.77347610E-02 3.88799968E+01 9.48702274E-04 8.72904086E-04 -8.76652003E-07 -2.64288475E+03
K+ Ca+2 SO4-2 -5.55210730E-02 2.93518621E+00 2.43344379E-02 1.05316015E-04 -1.42380401E-07 -6.07472163E+02
K+ Mg+2 SO4-2 -8.49399083E-02 5.98416472E+00 3.84947636E-02 1.23884517E-03 -1.64233361E-06 2.26568876E+03
Ca+2 Mg+2 SO4-2 2.04637869E-01 -1.16667890E+01 -1.07037103E-02 3.45946000E-05 -2.03457779E-08 3.59698969E+01
Cl- SO4-2 Na+ -1.72341289E-03 -1.13569650E+02 2.41091280E-01 -4.08042439E-03 3.99143914E-06 5.94957078E+03
Cl- SO4-2 K+ -1.03007766E-02 1.80071195E+01 3.18747408E-01 3.60028981E-03 -6.72334455E-06 6.71125585E+03
Cl- SO4-2 Ca+2 1.27957580E-02 -3.05479710E+01 3.79027048E-01 -1.94285877E-03 1.28644701E-06 4.11737724E+03
Cl- SO4-2 Mg+2 -3.46210276E-03 1.74736447E+02 6.67767841E+00 -3.84625718E-02 3.20532585E-05 1.29564286E+04

Na+ K+ -1.54666879E-02 7.81083072E+01 -1.48995996E-01 3.82165106E-03 -4.40548557E-06 -2.73675780E+03
Na+ Ca+2 7.43104665E-02 5.37178181E+02 6.17477295E+00 -1.55668804E-02 1.12086386E-06 3.95388118E+03
Na+ Mg+2 6.86826012E-02 6.27981446E+01 -9.36915659E-03 4.12764819E-03 -4.74889815E-06 2.30180082E+03
K+ Ca+2 2.60269977E-02 -1.88203602E+01 9.23417097E-02 -2.39668221E-04 1.14016305E-07 -4.58969498E+02
K+ Mg+2 4.43008071E-02 -1.52685212E+01 8.68101323E-02 2.98865403E-05 -1.54009323E-07 -1.16848834E+03
Ca+2 Mg+2 2.59823638E-02 5.31416082E+01 3.16938224E-02 1.18349516E-03 -1.24977453E-06 -3.82815635E+03
Cl- SO4-2 2.14067572E-02 -2.30216445E+02 -2.41145539E+00 5.51257757E-03 2.27890059E-07 -8.57246930E+02

3.914750e-1 5.715406e2 1.409425 1.425910e-3 -1.431259e-6 -2.388202e4
@@ -0,0 +1,44 @@
The thermodynamic database files included in this folder source from the download package of IPhreeqc module (iphreeqc-3.5.0-14000) which can be accessed via

Additional information on IPhreeqc module is available on their official website

Below are the license and complete software user rights notice of IPhreeqc module Version 3

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