Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Phreeqc submodule and the databases. #2512

Merged
merged 2 commits into from Jun 3, 2019
Merged
Changes from 1 commit
Commits
File filter...
Filter file types
Jump to…
Jump to file or symbol
Failed to load files and symbols.

Always

Just for now

Prev

[T] Thermodynamic Database offered by Phreeqc.

  • Loading branch information...
renchao-lu authored and endJunction committed May 26, 2019
commit 7e3355974113fe66287bd8aefd281d1d9d1533bd

Large diffs are not rendered by default.

@@ -0,0 +1,267 @@
# 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: toner2@uw.edu.



SOLUTION_MASTER_SPECIES
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

SOLUTION_SPECIES
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

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

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

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

Bischofite
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
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
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

Antarcticite
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

Tachyhydrite
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

Carnallite
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

Thenardite
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
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

Mirabilite
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

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

Kieserite
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

Starkeyite
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

Pentahydrite
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

Hexahydrite
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

Epsomite
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

Meridianiite
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

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

Bassanite
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

Gypsum
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

Glaserite
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

Bloedite
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

Glauberite
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

Labile_Salt
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

Leonite
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

Picromerite
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

Langbeinite
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

Syngenite
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

Kainite
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

Polyhalite
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

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

PITZER
-MacInnes false
-use_etheta true
-redox false

-B0
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

-B1
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

-B2
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

-C0
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

-ALPHAS
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

-PSI
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

-THETA
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

-APHI
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 https://water.usgs.gov/water-resources/software/PHREEQC/iphreeqc-3.5.0-14000.tar.gz

Additional information on IPhreeqc module is available on their official website https://www.usgs.gov/software/phreeqc-version-3

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

This software is a product of the U.S. Geological Survey, which is part of the U.S. Government.

Cost

This software is freely distributed. There is no fee to download and (or) use this software.

License

Users do not need a license or permission from the USGS to use this software. Users can download and install as many copies of the software as they need.

Public Domain

As a work of the United States Government, this USGS product is in the public domain within the United States. You can copy, modify, distribute, and perform the work, even for commercial purposes, all without asking permission. Additionally, USGS waives copyright and related rights in the work worldwide through CC0 1.0 Universal Public Domain Dedication (https://creativecommons.org/publicdomain/zero/1.0/ ).

User Rights Notice

This software and related material (data and (or) documentation), contained in or furnished in connection with PHREEQC, are made available by the U.S. Geological Survey (USGS) to be used in the public interest
and in the advancement of science. You may, without any fee or cost, use, copy, modify, or distribute this software, and any derivative works thereof, and its supporting documentation, subject to the following
restrictions and understandings.

If you distribute copies or modifications of the software and related material, make sure the recipients receive a copy of this notice and receive or can get a copy of the original distribution. If the software
and (or) related material are modified and distributed, it must be made clear that the recipients do not have the original and they must be informed of the extent of the modifications. For example, modified
files must include a prominent notice stating the modifications made, the author of the modifications, and the date the modifications were made.
This restriction is necessary to guard against problems introduced in the software by others, reflecting negatively on the reputation of the USGS.

The software is public property and you therefore have the right to the source code, if desired.

You may charge fees for distribution, warranties, and services provided in connection with the software or derivative works thereof. The name USGS can be used in any advertising or publicity to endorse or promote
any products or commercial entity using this software if specific written permission is obtained from the USGS.

The user agrees to appropriately acknowledge the authors and the USGS in publications that result from the use of this software or in products that include this software in whole or in part.

Although this software program has been used by the U.S. Geological Survey (USGS), no warranty, expressed or implied, is made by the USGS or the U.S. Government as to the accuracy and functioning of the
program and related program material nor shall the fact of distribution constitute any such warranty, and no responsibility is assumed by the USGS in connection therewith.

The authors, the USGS, and the United States Government are not obligated to provide the user with any support, consulting, training or assistance of any kind with regard to the use, operation, and performance of this software nor to provide the user with any updates, revisions, new versions, or "bug fixes."

The user assumes all risk for any damages whatsoever resulting from loss of use, data, or profits arising in connection with the access, use, quality, or performance of this software.
ProTip! Use n and p to navigate between commits in a pull request.
You can’t perform that action at this time.