mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 00:28:23 +01:00
Add 'database/' from commit '488636aea287b5f185979012d820ac17f1dd3492'
git-subtree-dir: database git-subtree-mainline: 8daede105d635d73696050a98cc157fdd470a5ae git-subtree-split: 488636aea287b5f185979012d820ac17f1dd3492
This commit is contained in:
Scott Charlton
commit
f2026ac2d3
1820
database/Amm.dat
Normal file
1820
database/Amm.dat
Normal file
File diff suppressed because it is too large
Load Diff
22
database/CMakeLists.txt
Normal file
22
database/CMakeLists.txt
Normal file
@ -0,0 +1,22 @@
|
|||||||
|
SET(phreeqc_DATABASE
|
||||||
|
Amm.dat
|
||||||
|
core10.dat
|
||||||
|
ColdChem.dat
|
||||||
|
frezchem.dat
|
||||||
|
iso.dat
|
||||||
|
llnl.dat
|
||||||
|
minteq.dat
|
||||||
|
minteq.v4.dat
|
||||||
|
phreeqc.dat
|
||||||
|
pitzer.dat
|
||||||
|
sit.dat
|
||||||
|
Tipping_Hurley.dat
|
||||||
|
wateq4f.dat
|
||||||
|
)
|
||||||
|
|
||||||
|
IF(WIN32)
|
||||||
|
install (FILES ${phreeqc_DATABASE} DESTINATION database)
|
||||||
|
ELSE()
|
||||||
|
install (FILES ${phreeqc_DATABASE} DESTINATION ${CMAKE_INSTALL_DOCDIR}/database)
|
||||||
|
ENDIF()
|
||||||
|
|
||||||
267
database/ColdChem.dat
Normal file
267
database/ColdChem.dat
Normal file
@ -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
|
||||||
461
database/EPRI/cdmusic_hiemstra.dat
Normal file
461
database/EPRI/cdmusic_hiemstra.dat
Normal file
@ -0,0 +1,461 @@
|
|||||||
|
cdmusic_hiemstra.dat
|
||||||
|
|
||||||
|
# Original design by David Parkhurst, USGS, Sept 2006
|
||||||
|
# Additions by David Kinniburgh
|
||||||
|
# 19 February 2010
|
||||||
|
|
||||||
|
# This database is a temporary database until such time that a critically-assessed database is compiled.
|
||||||
|
# It is based solely on the published work of Hiemstra, van Riemsdijk and co-workers.
|
||||||
|
# So far, it only contains data for goethite and to a lesser extent ferrihydrite
|
||||||
|
|
||||||
|
# Goethite
|
||||||
|
|
||||||
|
# HR1999: Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 210, 182-193 (1999)
|
||||||
|
# HR2000: Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 225, 94-104 (2000)
|
||||||
|
# HRR2004: Hiemstra T, Rahnemaie R, van Riemsdijk, WH. J Colloid Interface Sci 278, 282-290 (2004)
|
||||||
|
# WKHMR2005: Weng LP, van Riemsdijk WH, Koopal LK, Geochim Cosmochim Acta 69, 325-339 (2005)
|
||||||
|
# WRKH2006: Weng LP, van Riemsdijk WH, Koopal LK, Hiemstra T. J Colloid Interface Sci 302, 442-457 (2006)
|
||||||
|
# RHR2006a: Rahnemaie R, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 293, 312-321 (2006)
|
||||||
|
# RHR2006b: Rahnemaie R, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 297, 379-388 (2006)
|
||||||
|
# HR2006: Hiemstra T, van Riemsdijk WH. J Colloid Interface Sci 301, 1-18 (2006)
|
||||||
|
# SHR2006: Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 302, 62-75 (2006)
|
||||||
|
# RHR2007a: Rahnemaie R, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 315, 415-425 (2007)
|
||||||
|
# RHR2007b: Rahnemaie R, Hiemstra T, van Riemsdijk, WH. Langmuir 23, 3680-3689 (2007)
|
||||||
|
# HBR2007: Hiemstra T, Barnett MO, van Riemsdijk, WH. J Colloid Interface Sci 310, 8-17 (2007)
|
||||||
|
# HRR2007: Hiemstra T, Rietra RPJJ, van Riemsdijk, WH. Croatica Chemica Acta 80, 313-324 (2007)
|
||||||
|
# SHR2007: Stachowicz M, Hiemstra T, van Riemsdijk, WH. Envtl Sci Technol 41, 5620-5625 (2007)
|
||||||
|
# WRH2007: Weng LP, van Riemsdijk WH, Hiemstra T. J Colloid Interface Sci 314, 107-118 (2007)
|
||||||
|
# SHR2008: Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008)
|
||||||
|
# WRH2008a: Weng LP, van Riemsdijk WH, Hiemstra T. Geochim Cosmochim Acta 72, 5857-5870 (2008)
|
||||||
|
# WRH2008b: Weng LP, van Riemsdijk WH, Hiemstra T. Envtl Sci Technol 42, 8747-8752 (2008)
|
||||||
|
|
||||||
|
# NB There is no guarantee that the following data are internally consistent, or are consistent with the
|
||||||
|
# aqueous database that you use.
|
||||||
|
# Refer to the original papers for the associated aqueous model.
|
||||||
|
|
||||||
|
SOLUTION_MASTER_SPECIES
|
||||||
|
[N5] [N5]O3- 0 14 14
|
||||||
|
Perchlorate Perchlorate- 0 35 35
|
||||||
|
|
||||||
|
SOLUTION_SPECIES
|
||||||
|
[N5]O3- = [N5]O3-
|
||||||
|
log_k 0
|
||||||
|
|
||||||
|
Perchlorate- = Perchlorate-
|
||||||
|
log_k 0
|
||||||
|
|
||||||
|
# Goethite
|
||||||
|
|
||||||
|
SURFACE_MASTER_SPECIES
|
||||||
|
# Goe_uni Goe_uniOH-0.5
|
||||||
|
# Goe_tri Goe_triO-0.5
|
||||||
|
Goe_uni Goe_uniOH1.5 # PHREEQC needs a neutral species for coupling
|
||||||
|
Goe_tri Goe_triOH0.5 # surface sites and changing goethite concentrations
|
||||||
|
|
||||||
|
SURFACE_SPECIES
|
||||||
|
#
|
||||||
|
# Fe3-O sites
|
||||||
|
#
|
||||||
|
Goe_triOH0.5 = Goe_triOH0.5; -log_k 0
|
||||||
|
-cd_music 0.5 0 0 0 0
|
||||||
|
|
||||||
|
Goe_triOH0.5 = Goe_triO-0.5 + 0.5H+
|
||||||
|
-cd_music 0 0 0 0 0
|
||||||
|
log_k 20 # make Goe_triOH0.5 a negligible species
|
||||||
|
|
||||||
|
Goe_triO-0.5 + H+ = Goe_triOH+0.5
|
||||||
|
-cd_music 1 0 0 0 0
|
||||||
|
log_k 9.20 # SHR2008
|
||||||
|
|
||||||
|
Goe_triO-0.5 + Li+ = Goe_triOLi+0.5
|
||||||
|
-cd_music 0 1 0 0 0
|
||||||
|
log_k 0.10 # HR2006, SHR2008
|
||||||
|
|
||||||
|
Goe_triO-0.5 + Na+ = Goe_triONa+0.5
|
||||||
|
-cd_music 0 1 0 0 0
|
||||||
|
log_k -0.60 # HR2006, SHR2008
|
||||||
|
|
||||||
|
Goe_triO-0.5 + K+ = Goe_triOK+0.5
|
||||||
|
-cd_music 0 1 0 0 0
|
||||||
|
log_k -1.61 # HR2006
|
||||||
|
|
||||||
|
Goe_triO-0.5 + H+ + NO3- = Goe_triOHNO3-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 8.52 # HR2006a = 9.20 + (-0.68), SHR2008
|
||||||
|
|
||||||
|
Goe_triO-0.5 + H+ + [N5]O3- = Goe_triOH[N5]O3-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 8.52 # HR2006a = 9.20 + (-0.68), SHR2008
|
||||||
|
|
||||||
|
Goe_triO-0.5 + H+ + Cl- = Goe_triOHCl-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 8.75 # HR2006a = 9.20 + (-0.45)
|
||||||
|
|
||||||
|
#
|
||||||
|
# Fe-O sites
|
||||||
|
#
|
||||||
|
Goe_uniOH1.5 = Goe_uniOH1.5; log_k 0
|
||||||
|
-cd_music 0.5 0 0 0 0
|
||||||
|
|
||||||
|
Goe_uniOH1.5 = Goe_uniOH-0.5 + 0.5H+
|
||||||
|
-cd_music 0 0 0 0 0
|
||||||
|
log_k 20 # make Goe_uniOH1.5 a negligible species
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + H+ = Goe_uniOH2+0.5
|
||||||
|
-cd_music 1 0 0 0 0
|
||||||
|
log_k 9.20 # SHR2008
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + Li+ = Goe_uniOHLi+0.5
|
||||||
|
-cd_music 0 1 0 0 0
|
||||||
|
log_k 0.10 # HR2006, SHR2008
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + Na+ = Goe_uniOHNa+0.5
|
||||||
|
-cd_music 0 1 0 0 0
|
||||||
|
log_k -0.60 # HR2006, SHR2008
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + K+ = Goe_uniOHK+0.5
|
||||||
|
-cd_music 0 1 0 0 0
|
||||||
|
log_k -1.61 # HR2006
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + H+ + NO3- = Goe_uniOH2NO3-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 8.52 # HR2006a = 9.20 + (-0.68), SHR2008
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + H+ + [N5]O3- = Goe_uniOH2[N5]O3-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 8.52 # HR2006a = 9.20 + (-0.68), SHR2008
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + H+ + Cl- = Goe_uniOH2Cl-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 8.75 # HR2006a = 9.20 + (-0.45)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
# Cations
|
||||||
|
#
|
||||||
|
|
||||||
|
|
||||||
|
# Iron
|
||||||
|
|
||||||
|
# Ferrous
|
||||||
|
# 2Goe_uniOH-0.5 + Fe+2 = (Goe_uniOH)2Fe+1
|
||||||
|
# log_k 8.47
|
||||||
|
# -cd_music 0.73 1.27 0 0 0
|
||||||
|
|
||||||
|
# Ferrous with surface oxidation to ferric
|
||||||
|
# 2Goe_uniOH-0.5 + Fe+2 + 2H2O = (Goe_uniOH)2Fe(OH)2-1 + 2H+
|
||||||
|
# log_k -9.31
|
||||||
|
# -cd_music 0.17 -0.17 0 0 0
|
||||||
|
|
||||||
|
# Ferrous-arsenite surface complex
|
||||||
|
# Goe_uniOH-0.5 + Fe+2 + H3AsO3 = Goe_uniOAs(OH)3Fe+0.5 + H+
|
||||||
|
# log_k 3.35
|
||||||
|
# -cd_music 0.08 0.92 0 0 0
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
# Calcium
|
||||||
|
Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5
|
||||||
|
log_k 2.85 # SHR2008 2.93 WRH2008a
|
||||||
|
-cd_music 0.0 2.0 0 0 0
|
||||||
|
|
||||||
|
Goe_triO-0.5 + Ca+2 = Goe_triOCa+1.5
|
||||||
|
log_k 2.85 # SHR2008 2.93 WRH2008a
|
||||||
|
-cd_music 0.0 2.0 0 0 0
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5
|
||||||
|
log_k 3.69 # SHR2008 3.66 WRH2008a
|
||||||
|
-cd_music 0.32 1.68 0 0 0
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + Ca+2 + H2O = Goe_uniOHCaOH+0.5 + H+
|
||||||
|
log_k -9.17 # SHR2008 -9.21 WRH2008a
|
||||||
|
-cd_music 0.32 0.68 0 0 0
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
# Magnesium
|
||||||
|
2Goe_uniOH-0.5 + Mg+2 = (Goe_uniOH)2Mg+1
|
||||||
|
log_k 4.89 # SHR2008
|
||||||
|
-cd_music 0.71 1.29 0 0 0
|
||||||
|
|
||||||
|
2Goe_uniOH-0.5 + Mg+2 + H2O = (Goe_uniOH)2MgOH + H+
|
||||||
|
log_k -6.44 # SHR2008
|
||||||
|
-cd_music 0.71 0.29 0 0 0
|
||||||
|
|
||||||
|
|
||||||
|
# Copper
|
||||||
|
2Goe_uniOH-0.5 + Cu+2 = (Goe_uniOH)2Cu+1
|
||||||
|
log_k 9.18 # WRH2008
|
||||||
|
-cd_music 0.84 1.16 0 0 0
|
||||||
|
|
||||||
|
2Goe_uniOH-0.5 + Cu+2 + H2O = (Goe_uniOH)2CuOH + H+
|
||||||
|
log_k 3.60 # WRH2008a
|
||||||
|
-cd_music 0.84 0.16 0 0 0
|
||||||
|
|
||||||
|
2Goe_uniOH-0.5 + 2Cu+2 + 2H2O = (Goe_uniOH)2Cu2(OH)2+1 + 2H+
|
||||||
|
log_k 3.65 # WRH2008a
|
||||||
|
-cd_music 0.84 1.16 0 0 0
|
||||||
|
|
||||||
|
2Goe_uniOH-0.5 + 2Cu+2 + 3H2O = (Goe_uniOH)2Cu2(OH)3 + 3H+
|
||||||
|
log_k -3.10 # WRH2008a
|
||||||
|
-cd_music 0.84 0.16 0 0 0
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
# Anions
|
||||||
|
#
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
# Arsenate
|
||||||
|
#
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O
|
||||||
|
log_k 26.60 # SHR2008
|
||||||
|
-cd_music 0.30 -1.30 0 0 0
|
||||||
|
|
||||||
|
2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O
|
||||||
|
log_k 29.77 # SHR2008
|
||||||
|
-cd_music 0.47 -1.47 0 0 0
|
||||||
|
|
||||||
|
2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O
|
||||||
|
log_k 33.00 # SHR2008
|
||||||
|
-cd_music 0.58 -0.58 0 0 0
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
# Arsenite
|
||||||
|
#
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + H3AsO3 = Goe_uniOAs(OH)2-0.5 + H2O
|
||||||
|
log_k 4.91 # SHR2008
|
||||||
|
-cd_music 0.16 -0.16 0 0 0
|
||||||
|
|
||||||
|
2Goe_uniOH-0.5 + H3AsO3 = (Goe_uniO)2AsOH-1 + 2H2O
|
||||||
|
log_k 7.26 # SHR2008
|
||||||
|
-cd_music 0.34 -0.34 0 0 0
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
# Phosphate
|
||||||
|
#
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + 2H+ + PO4-3 = Goe_uniOPO2OH-1.5 + H2O
|
||||||
|
log_k 27.65 # SHR2008
|
||||||
|
-cd_music 0.28 -1.28 0 0 0
|
||||||
|
|
||||||
|
2Goe_uniOH-0.5 + 2H+ + PO4-3 = (Goe_uniO)2PO2-2 + 2H2O
|
||||||
|
log_k 29.77 # SHR2008
|
||||||
|
-cd_music 0.46 -1.46 0 0 0
|
||||||
|
|
||||||
|
# 2Goe_uniOH-0.5 + 2H+ + PO4-3 + H+ = (Goe_uniO)2POOH- + 2H2O
|
||||||
|
# log_k 35.4 # SHR2008
|
||||||
|
# -cd_music 0.58 -0.58 0 0 0
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
# Carbonate
|
||||||
|
#
|
||||||
|
2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O
|
||||||
|
log_k 22.33 # SHR2008
|
||||||
|
-cd_music 0.68 -0.68 0 0 0
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
# Sulphate
|
||||||
|
#
|
||||||
|
Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniOSO3-1.5 + H2O
|
||||||
|
log_k 9.37 # HR2006
|
||||||
|
-cd_music 0.5 -1.5 0 0 0
|
||||||
|
|
||||||
|
Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniOSO3-1.5 + H2O
|
||||||
|
log_k 11.06 # HR2006
|
||||||
|
-cd_music 1 -1.84 -0.16 0 0
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
# Silica
|
||||||
|
#
|
||||||
|
2Goe_uniOH-0.5 + H4SiO4 = (Goe_uniO)2Si(OH)2-1 + 2H2O
|
||||||
|
log_k 5.85 # HBR2007
|
||||||
|
-cd_music 0.29 -0.29 0 0 0
|
||||||
|
|
||||||
|
2Goe_uniOH-0.5 + 4H4SiO4 = (Goe_uniO)2SiOHOSi3O2(OH)7-1 + 5H2O
|
||||||
|
log_k 13.98 # HBR2007
|
||||||
|
-cd_music 0.29 -0.29 0 0 0
|
||||||
|
|
||||||
|
2Goe_uniOH-0.5 + 4H4SiO4 = (Goe_uniO)2SiOHOSi3O3(OH)6-2 + 5H2O + H+
|
||||||
|
log_k 7.47 # HBR2007
|
||||||
|
-cd_music 0.29 -1.29 0 0 0
|
||||||
|
|
||||||
|
###################################################################################################
|
||||||
|
|
||||||
|
#
|
||||||
|
# Ferrihydrite (Fhy)
|
||||||
|
#
|
||||||
|
|
||||||
|
# HvR2009: Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436.
|
||||||
|
# HvRRU2009: Hiemstra et al. (2009) Geochim. Cosmochim. Acta 73, 4437-4451.
|
||||||
|
# The U sorption is sensitive to the aqueous U database used. See HvRRU2009, Table A1.
|
||||||
|
# The aqueous model used by Hiemstra et al. here is consistent with the NEA database:
|
||||||
|
# http://migrationdb.jaea.go.jp/tdb_e/d_page_e/d_0500_e.html
|
||||||
|
|
||||||
|
SURFACE_MASTER_SPECIES
|
||||||
|
# Fhy_unie Fhy_unieOH-0.5
|
||||||
|
# Fhy_unic Fhy_unicOH-0.5
|
||||||
|
# Fhy_tri Fhy_triO-0.5
|
||||||
|
Fhy_unie Fhy_unieOH1.5
|
||||||
|
Fhy_unic Fhy_unicOH1.5
|
||||||
|
Fhy_tri Fhy_triOH0.5
|
||||||
|
|
||||||
|
SURFACE_SPECIES
|
||||||
|
|
||||||
|
#
|
||||||
|
# Fe3-O sites
|
||||||
|
#
|
||||||
|
Fhy_triOH0.5 = Fhy_triOH0.5
|
||||||
|
-cd_music 0.5 0 0 0 0
|
||||||
|
log_k 0
|
||||||
|
|
||||||
|
Fhy_triOH0.5 = Fhy_triO-0.5 + 0.5H+
|
||||||
|
-cd_music 0 0 0 0 0
|
||||||
|
log_k 20
|
||||||
|
|
||||||
|
Fhy_triO-0.5 + H+ = Fhy_triOH+0.5
|
||||||
|
-cd_music 1 0 0 0 0
|
||||||
|
log_k 8.06 #HvR2009
|
||||||
|
|
||||||
|
Fhy_triO-0.5 + Na+ = Fhy_triONa+0.5
|
||||||
|
-cd_music 0 1 0 0 0
|
||||||
|
log_k -0.60 #HvR2009
|
||||||
|
|
||||||
|
Fhy_triO-0.5 + H+ + NO3- = Fhy_triOHNO3-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 7.38 #HvR2009
|
||||||
|
|
||||||
|
Fhy_triO-0.5 + H+ + [N5]O3- = Fhy_triOH[N5]O3-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 7.38 #HvR2009
|
||||||
|
|
||||||
|
Fhy_triO-0.5 + H+ + Cl- = Fhy_triOHCl-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 7.61 #HvR2009
|
||||||
|
|
||||||
|
Fhy_triO-0.5 + H+ + Perchlorate- = Fhy_triOHPerchlorate-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 6.36 #HvR2009
|
||||||
|
|
||||||
|
#
|
||||||
|
# Fe-Oa sites (edge sharing)
|
||||||
|
#
|
||||||
|
Fhy_unieOH1.5 = Fhy_unieOH1.5
|
||||||
|
-cd_music 0.5 0 0 0 0
|
||||||
|
log_k 0
|
||||||
|
|
||||||
|
Fhy_unieOH1.5 = Fhy_unieOH-0.5 + 0.5H+
|
||||||
|
-cd_music 0 0 0 0 0
|
||||||
|
log_k 20
|
||||||
|
|
||||||
|
Fhy_unieOH-0.5 + H+ = Fhy_unieOH2+0.5
|
||||||
|
-cd_music 1 0 0 0 0
|
||||||
|
log_k 8.06 #HvR2009
|
||||||
|
|
||||||
|
Fhy_unieOH-0.5 + Na+ = Fhy_unieOHNa+0.5
|
||||||
|
-cd_music 0 1 0 0 0
|
||||||
|
log_k -0.60 #HvR2009
|
||||||
|
|
||||||
|
Fhy_unieOH-0.5 + H+ + NO3- = Fhy_unieOH2NO3-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 7.38 #HvR2009
|
||||||
|
|
||||||
|
Fhy_unieOH-0.5 + H+ + [N5]O3- = Fhy_unieOH2[N5]O3-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 7.38 #HvR2009
|
||||||
|
|
||||||
|
Fhy_unieOH-0.5 + H+ + Cl- = Fhy_unieOH2Cl-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 7.61 #HvR2009
|
||||||
|
|
||||||
|
Fhy_unieOH-0.5 + H+ + Perchlorate- = Fhy_unieOH2Perchlorate-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 6.36 #HvR2009
|
||||||
|
|
||||||
|
#
|
||||||
|
# Fe-Ob sites (double corner sharing)
|
||||||
|
#
|
||||||
|
Fhy_unicOH1.5 = Fhy_unicOH1.5
|
||||||
|
-cd_music 0.5 0 0 0 0
|
||||||
|
log_k 0
|
||||||
|
|
||||||
|
Fhy_unicOH1.5 = Fhy_unicOH-0.5 + 0.5H+
|
||||||
|
-cd_music 0 0 0 0 0
|
||||||
|
log_k 20
|
||||||
|
|
||||||
|
Fhy_unicOH-0.5 + H+ = Fhy_unicOH2+0.5
|
||||||
|
-cd_music 1 0 0 0 0
|
||||||
|
log_k 8.06 #HvR2009
|
||||||
|
|
||||||
|
Fhy_unicOH-0.5 + Na+ = Fhy_unicOHNa+0.5
|
||||||
|
-cd_music 0 1 0 0 0
|
||||||
|
log_k -0.60 #HvR2009
|
||||||
|
|
||||||
|
Fhy_unicOH-0.5 + H+ + NO3- = Fhy_unicOH2NO3-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 7.38 #HvR2009
|
||||||
|
|
||||||
|
Fhy_unicOH-0.5 + H+ + [N5]O3- = Fhy_unicOH2[N5]O3-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 7.38 #HvR2009
|
||||||
|
|
||||||
|
Fhy_unicOH-0.5 + H+ + Cl- = Fhy_unicOH2Cl-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 7.61 #HvR2009
|
||||||
|
|
||||||
|
Fhy_unicOH-0.5 + H+ + Perchlorate- = Fhy_unicOH2Perchlorate-0.5
|
||||||
|
-cd_music 1 -1 0 0 0
|
||||||
|
log_k 6.36 #HvR2009
|
||||||
|
|
||||||
|
# Carbonate
|
||||||
|
2Fhy_unicOH-0.5 + 2H+ + CO3-2 = Fhy_unic2O2CO- + 2H2O
|
||||||
|
-cd_music 0.62 -0.62 0 0 0
|
||||||
|
log_k 21.50 #HvRRU2009
|
||||||
|
|
||||||
|
# Uranium and carbonate
|
||||||
|
2Fhy_unieOH-0.5 + UO2+2 = Fhy_unie2(OH)2UO2+
|
||||||
|
-cd_music 0.9 1.1 0 0 0
|
||||||
|
log_k 9.0 #HvRRU2009
|
||||||
|
|
||||||
|
2Fhy_unieOH-0.5 + UO2+2 + H2O = Fhy_unie2(OH)2UO2OH + H+
|
||||||
|
-cd_music 0.9 0.1 0 0 0
|
||||||
|
log_k 3.30 #HvRRU2009
|
||||||
|
|
||||||
|
2Fhy_unieOH-0.5 + UO2+2 + 2H2O = Fhy_unie2(OH)2UO2(OH)2- + 2H+
|
||||||
|
-cd_music 0.9 -0.9 0 0 0
|
||||||
|
log_k -5.3 #HvRRU2009
|
||||||
|
|
||||||
|
2Fhy_unieOH-0.5 + UO2+2 + CO3-2 + H2O = Fhy_unie2(OH)2UO2CO3(OH)-2 + H+
|
||||||
|
-cd_music 0.9 -1.9 0 0 0
|
||||||
|
log_k 10.49 #HvRRU2009
|
||||||
|
|
||||||
|
Fhy_unicOH-0.5 + UO2+2 + 3CO3-2 + H+ = Fhy_unic(OCO2)UO2(CO3)2-3.5 + H2O
|
||||||
|
-cd_music 0.33 -3.33 0 0 0
|
||||||
|
log_k 36.63 #HvRRU2009
|
||||||
|
|
||||||
|
Fhy_unieOH-0.5 + UO2+2 + 3CO3-2 + H+ = Fhy_unie(OCO2)UO2(CO3)2-3.5 + H2O
|
||||||
|
-cd_music 0.33 -3.33 0 0 0
|
||||||
|
log_k 36.63 #HvRRU2009
|
||||||
|
|
||||||
|
2Fhy_unieOH-0.5 + 3UO2+2 + 6H2O = Fhy_unie2(OH)2(UO2)3(OH)6- + 6H+
|
||||||
|
-cd_music 0.9 -0.9 0 0 0
|
||||||
|
log_k -15.8 #HvRRU2009
|
||||||
|
|
||||||
|
2Fhy_unieOH-0.5 + 3UO2+2 + CO3-2 + 3H2O = Fhy_unie2(OH)2(UO2)3(OH)3CO3 + 3H+
|
||||||
|
-cd_music 0.9 0.1 0 0 0
|
||||||
|
log_k 14.6 #HvRRU2009
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
12987
database/EPRI/epri_cdmusic.dat
Normal file
12987
database/EPRI/epri_cdmusic.dat
Normal file
File diff suppressed because it is too large
Load Diff
22
database/Makefile.am
Normal file
22
database/Makefile.am
Normal file
@ -0,0 +1,22 @@
|
|||||||
|
EXTRA_DIST=CMakeLists.txt
|
||||||
|
|
||||||
|
# Docs
|
||||||
|
#
|
||||||
|
databasedir=$(docdir)/database
|
||||||
|
|
||||||
|
dist_database_DATA=$(DATABASE)
|
||||||
|
|
||||||
|
DATABASE=\
|
||||||
|
Amm.dat\
|
||||||
|
ColdChem.dat\
|
||||||
|
core10.dat\
|
||||||
|
frezchem.dat\
|
||||||
|
iso.dat\
|
||||||
|
llnl.dat\
|
||||||
|
minteq.dat\
|
||||||
|
minteq.v4.dat\
|
||||||
|
phreeqc.dat\
|
||||||
|
pitzer.dat\
|
||||||
|
sit.dat\
|
||||||
|
Tipping_Hurley.dat\
|
||||||
|
wateq4f.dat
|
||||||
14398
database/SIT/ThermoChimie7d_sit_JUNE_2011.dat
Normal file
14398
database/SIT/ThermoChimie7d_sit_JUNE_2011.dat
Normal file
File diff suppressed because it is too large
Load Diff
14101
database/SIT/ThermoSIT.dat
Normal file
14101
database/SIT/ThermoSIT.dat
Normal file
File diff suppressed because it is too large
Load Diff
BIN
database/SIT/sit-phreeqc.doc
Normal file
BIN
database/SIT/sit-phreeqc.doc
Normal file
Binary file not shown.
14230
database/SIT/sit-total.txt
Normal file
14230
database/SIT/sit-total.txt
Normal file
File diff suppressed because it is too large
Load Diff
4134
database/Tipping_Hurley.dat
Normal file
4134
database/Tipping_Hurley.dat
Normal file
File diff suppressed because it is too large
Load Diff
6827
database/core10.dat
Normal file
6827
database/core10.dat
Normal file
File diff suppressed because it is too large
Load Diff
634
database/frezchem.dat
Normal file
634
database/frezchem.dat
Normal file
@ -0,0 +1,634 @@
|
|||||||
|
PITZER
|
||||||
|
-MacInnes false
|
||||||
|
-use_etheta true
|
||||||
|
-redox false
|
||||||
|
|
||||||
|
SOLUTION_MASTER_SPECIES
|
||||||
|
H H+ -1. H 1.008
|
||||||
|
H(1) H+ -1. 0.0
|
||||||
|
E e- 0.0 0.0 0.0
|
||||||
|
O H2O 0.0 O 15.999
|
||||||
|
O(-2) H2O 0.0 0.0
|
||||||
|
Ca Ca+2 0.0 Ca 40.08
|
||||||
|
Mg Mg+2 0.0 Mg 24.31
|
||||||
|
Na Na+ 0.0 Na 22.99
|
||||||
|
K K+ 0.0 K 39.1
|
||||||
|
Cl Cl- 0.0 Cl 35.45
|
||||||
|
C CO3-2 2.0 HCO3 12.015
|
||||||
|
C(4) CO3-2 2.0 HCO3 12.015
|
||||||
|
Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.046
|
||||||
|
S SO4-2 0.0 SO4 32.064
|
||||||
|
S(6) SO4-2 0.0 SO4
|
||||||
|
|
||||||
|
SOLUTION_SPECIES
|
||||||
|
H+ = H+
|
||||||
|
-dw 9.31e-9
|
||||||
|
|
||||||
|
e- = e-
|
||||||
|
|
||||||
|
H2O = H2O
|
||||||
|
|
||||||
|
Ca+2 = Ca+2
|
||||||
|
-dw 0.793e-9
|
||||||
|
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1
|
||||||
|
|
||||||
|
Mg+2 = Mg+2
|
||||||
|
-dw 0.705e-9
|
||||||
|
-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1
|
||||||
|
|
||||||
|
Na+ = Na+
|
||||||
|
-dw 1.33e-9
|
||||||
|
-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1
|
||||||
|
# for calculating densities (rho) when I > 3...
|
||||||
|
# -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45
|
||||||
|
|
||||||
|
K+ = K+
|
||||||
|
-dw 1.96e-9
|
||||||
|
-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.70 0 1 # ref. 1
|
||||||
|
|
||||||
|
Cl- = Cl-
|
||||||
|
-dw 2.03e-9
|
||||||
|
-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1
|
||||||
|
|
||||||
|
CO3-2 = CO3-2
|
||||||
|
-dw 0.955e-9
|
||||||
|
-Vm 4.91 0 0 -5.41 4.76 0 0.386 89.7 -1.57e-2 1 # ref. 1
|
||||||
|
|
||||||
|
SO4-2 = SO4-2
|
||||||
|
-dw 1.07e-9
|
||||||
|
-Vm -7.77 43.17 141.1 -42.45 3.794 0 4.97 26.5 -5.77e-2 0.45 # ref. 1
|
||||||
|
|
||||||
|
H2O = OH- + H+
|
||||||
|
-analytic -1896.830553 -1.15387159 41390.2015 825.37519 -949444.6 0.000634273
|
||||||
|
-dw 5.27e-9
|
||||||
|
-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
|
||||||
|
|
||||||
|
CO3-2 + H+ = HCO3-
|
||||||
|
-analytic 107.887088 0.03252849 -5151.7879 -38.92561 563713.8 0
|
||||||
|
-dw 1.18e-9
|
||||||
|
-Vm 8.54 0 -11.7 0 1.6 0 0 116 0 1 # ref. 1
|
||||||
|
|
||||||
|
CO3-2 + 2 H+ = CO2 + H2O
|
||||||
|
-analytic 464.196482 0.09344813 -26986.1558 -165.75951 2248628.7 0
|
||||||
|
-dw 1.92e-9
|
||||||
|
-Vm 20.85 -46.93 -79.0 27.9 -0.193 # ref. 1
|
||||||
|
|
||||||
|
Ca+2 + CO3-2 = CaCO3
|
||||||
|
-analytic 1228.805836 0.29943997 -35512.7505 -485.818 0 0
|
||||||
|
# -dw 4.46e-10 # complexes: calc'd with the Pikal formula
|
||||||
|
# -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt
|
||||||
|
|
||||||
|
Mg+2 + H2O = MgOH+ + H+
|
||||||
|
-analytic -0.506735 0 -3369.8212 0 0 0
|
||||||
|
|
||||||
|
Mg+2 + CO3-2 = MgCO3
|
||||||
|
-analytic -32.225085 0 1093.4862 12.72433 0 0
|
||||||
|
-dw 4.21e-10
|
||||||
|
-Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt
|
||||||
|
|
||||||
|
PHASES
|
||||||
|
Anhydrite
|
||||||
|
CaSO4 = Ca+2 + SO4-2
|
||||||
|
-analytic -2035.568365 -1.38413871 45210.0023 901.547204 -1037066.3 0.000823464
|
||||||
|
Vm 45.94
|
||||||
|
|
||||||
|
Antarcticite
|
||||||
|
CaCl2:6H2O = Ca+2 + 2Cl- + 6H2O
|
||||||
|
-analytic -38613.99886 -14.14140164 1381731.005 15479.47256 -52024247.5 0.005422163
|
||||||
|
Vm 128.12
|
||||||
|
|
||||||
|
Aphthitalite
|
||||||
|
Na2SO4:3K2SO4 = 2Na+ + 6K+ + 4SO4-2
|
||||||
|
-analytic -26.960941 0.06631698 0 0 0 0
|
||||||
|
Vm 246.24
|
||||||
|
|
||||||
|
Aragonite
|
||||||
|
CaCO3 = CO3-2 + Ca+2
|
||||||
|
-analytic -171.977314 -0.07799321 2903.2929 71.595 0 0
|
||||||
|
Vm 34.15
|
||||||
|
|
||||||
|
Arcanite
|
||||||
|
K2SO4 = + 1.0000 SO4-- + 2.0000 K+
|
||||||
|
-analytic 2.822914 0 -1371.198 0 0 0
|
||||||
|
Vm 65.50
|
||||||
|
|
||||||
|
Bischofite
|
||||||
|
MgCl2:6H2O = Mg+2 + 2Cl- + 6H2O
|
||||||
|
-analytic 326.68721 0.05106637 -10563.0802 -121.990076 0 0
|
||||||
|
Vm 129.57
|
||||||
|
|
||||||
|
Bloedite
|
||||||
|
Na2Mg(SO4)2:4H2O = + Mg+2 + 2Na+ + 2SO4-2 + 4H2O
|
||||||
|
-analytic -3.436181 0.00357 0 0 0 0
|
||||||
|
Vm 149.98
|
||||||
|
|
||||||
|
Calcite
|
||||||
|
CaCO3 = CO3-2 + Ca+2
|
||||||
|
-analytic -171.906481 -0.07799321 2839.3192 71.595 0 0
|
||||||
|
Vm 36.93
|
||||||
|
|
||||||
|
Carnallite
|
||||||
|
KMgCl3:6H2O = K+ + Mg++ + 3Cl- + 6H2O
|
||||||
|
-analytic -474.012921 -0.28178438 8424.3363 213.374612 -235565.9 9.81779E-05
|
||||||
|
Vm 172.58
|
||||||
|
Dolomite
|
||||||
|
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
|
||||||
|
-analytic -23.999547 0 2062.2473 0 0 0
|
||||||
|
Vm 64.34
|
||||||
|
|
||||||
|
Epsomite
|
||||||
|
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
||||||
|
-analytical 1.718069 0 -1073.1417 0 0 0
|
||||||
|
Vm 146.71
|
||||||
|
|
||||||
|
Gypsum
|
||||||
|
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
||||||
|
-analytic -2136.655631 -1.43513531 47367.1982 944.564423 -1086550.1 0.000855338
|
||||||
|
Vm 74.69
|
||||||
|
|
||||||
|
Halite
|
||||||
|
NaCl = Cl- + Na+
|
||||||
|
-analytic 596.809454 0.73058662 9360.9197 -315.516708 -1749318.4 -0.000495535
|
||||||
|
Vm 27.02
|
||||||
|
|
||||||
|
Hexahydrite
|
||||||
|
MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
|
||||||
|
-analytic -2.513523 0.00297531 0 0 0 0
|
||||||
|
Vm 132.58
|
||||||
|
|
||||||
|
Hydrohalite
|
||||||
|
NaCl:2H2O = Na+ + Cl- + 2H2O
|
||||||
|
-analytic -2366.884053 -1.81627952 24690.3183 1098.482092 1523945.4 0.001033303
|
||||||
|
Vm 57.96
|
||||||
|
|
||||||
|
Hydromagnesite
|
||||||
|
(MgCO3)3:Mg(OH)2:3H2O = 4Mg+2 + 3CO3-2 + 2OH- + 3H2O
|
||||||
|
-analytic -55.503269 0 5585.4613 0 0 0
|
||||||
|
Vm 169.13
|
||||||
|
|
||||||
|
Ikaite
|
||||||
|
CaCO3:6H2O = Ca+2 + CO3-2 + 6H2O
|
||||||
|
-analytic 0.159812 0 -2011.1005 0 0 0
|
||||||
|
Vm 117.54
|
||||||
|
|
||||||
|
Kalicinite
|
||||||
|
KHCO3 = K+ + HCO3-
|
||||||
|
-analytic -2.823001 0.00565068 0 0 0 1.49489E-05
|
||||||
|
Vm 46.14
|
||||||
|
|
||||||
|
Kieserite
|
||||||
|
MgSO4:H2O = Mg+2 + SO4-2 + H2O
|
||||||
|
-analytic 56.731193 -0.36657234 0 0 0 0.000588992
|
||||||
|
Vm 56.60
|
||||||
|
|
||||||
|
Landsfordite
|
||||||
|
MgCO3:5H2O = Mg+2 + CO3-2 + 5H2O
|
||||||
|
-analytic 34372.12012 24.21262132 -766987.6164 -15294.74182 17593834.6 -0.015476732
|
||||||
|
Vm 100.80
|
||||||
|
|
||||||
|
Magnesite
|
||||||
|
MgCO3 = CO3-2 + Mg+2
|
||||||
|
-analytic -12.551979 0 1348.1804 0 0 0
|
||||||
|
Vm 28.02
|
||||||
|
|
||||||
|
Meridianite
|
||||||
|
MgSO4:11H2O = Mg+2 + SO4-2 + 11H2O
|
||||||
|
-analytic -13.417432 0.04061372 0 0 0 0
|
||||||
|
Vm 207.44
|
||||||
|
|
||||||
|
MgCl2:8H2O
|
||||||
|
MgCl2:8H2O = Mg+2 + 2Cl- + 8H2O
|
||||||
|
-analytic 989.331411 0.28201417 -27059.8088 -395.438891 0 0
|
||||||
|
Vm 159.08
|
||||||
|
|
||||||
|
MgCl2:12H2O
|
||||||
|
MgCl2:12H2O = Mg+2 + 2Cl- + 12H2O
|
||||||
|
-analytic 6251.417981 18.27412717 610125.588 -4799.728491 -54142200.5 -0.014127812
|
||||||
|
Vm 218.10
|
||||||
|
|
||||||
|
Mirabilite
|
||||||
|
Na2SO4:10H2O = SO4-2 + 2Na+ + 10H2O
|
||||||
|
-analytic -20.12422 0.07613508 0 0 0 -4.26568E-05
|
||||||
|
Vm 219.80
|
||||||
|
|
||||||
|
Na2CO3:7H2O
|
||||||
|
Na2CO3:7H2O = 2Na+ + CO3-2 + 7H2O
|
||||||
|
-analytic -7.848843 0.02485766 0 0 0 0
|
||||||
|
Vm 153.71
|
||||||
|
|
||||||
|
Nahcolite
|
||||||
|
NaHCO3 = HCO3- + Na+
|
||||||
|
-analytic 5733.307217 4.09729508 -128132.8263 -2555.137922 2939222.2 -0.002655951
|
||||||
|
Vm 38.91
|
||||||
|
|
||||||
|
Natron
|
||||||
|
Na2CO3:10H2O = CO3-2 + 2 Na+ + 10H2O
|
||||||
|
-analytic -3.414245 -0.02520158 0 0 0 0.000113891
|
||||||
|
Vm 198.71
|
||||||
|
|
||||||
|
Nesquehonite
|
||||||
|
MgCO3:3H2O = CO3-2 + Mg+2 + 3H2O
|
||||||
|
-analytic 25.395192 -0.20362652 0 0 0 0.000337509
|
||||||
|
Vm 74.79
|
||||||
|
|
||||||
|
Picromerite
|
||||||
|
MgSO4:K2SO4:6H2O = Mg+2 + 2SO4-2 + 2K+ + 6H2O
|
||||||
|
-analytic -37.615383 0.20453793 0 0 0 -0.000312121
|
||||||
|
Vm 191.78
|
||||||
|
|
||||||
|
Sylvite
|
||||||
|
KCl = K+ + Cl-
|
||||||
|
-analytic -114.93339 -0.1612449 -3569.5943 66.15685 307041.4 9.81432E-05
|
||||||
|
Vm 37.52
|
||||||
|
|
||||||
|
Tachyhydrite
|
||||||
|
CaCl2:(MgCl2)2:12H2O = Ca+2 + 6Cl- + 2Mg+2 + 12H2O
|
||||||
|
-analytic 34.907631 -0.06028307 0 0 0 0
|
||||||
|
Vm 311.81
|
||||||
|
|
||||||
|
Thenardite
|
||||||
|
Na2SO4 = 2Na+ + SO4-2
|
||||||
|
-analytic -0.53789 0.0008381 0 0 0 0
|
||||||
|
Vm 53.33
|
||||||
|
|
||||||
|
Trona
|
||||||
|
Na3H(CO3)2:2H2O = 3Na+ + HCO3- + CO3-2 + 2H2O
|
||||||
|
-analytic -4.337187 0.01113429 0 0 0 0
|
||||||
|
Vm 107.02
|
||||||
|
|
||||||
|
Vaterite
|
||||||
|
CaCO3 = Ca+2 + CO3-2
|
||||||
|
-analytic -172.129491 -0.07799321 3074.6881 71.595 0 0
|
||||||
|
Vm 37.72
|
||||||
|
|
||||||
|
Ice(s)
|
||||||
|
H2O = H2O
|
||||||
|
-analytic -485.2923 -0.2382738 13615.59 203.8087 -365935.2 0.000118951
|
||||||
|
Vm 19.65
|
||||||
|
|
||||||
|
CO2(g)
|
||||||
|
CO2 = CO2
|
||||||
|
-analytic 108.386483 0.01985076 -6919.5315 -40.45154 669365.1 0
|
||||||
|
-T_c 304.2 # critical T, K
|
||||||
|
-P_c 72.80 # critical P, atm
|
||||||
|
-Omega 0.225 # acentric factor
|
||||||
|
|
||||||
|
PITZER
|
||||||
|
-B0
|
||||||
|
Ca+2 Cl- 0.304058 1265.271 11.94793 -0.03558926 1.64514E-05 -3394.2
|
||||||
|
Ca+2 HCO3- 0.182545 -576520.518 -5661.1237 18.447305 -0.009989 0
|
||||||
|
Ca+2 OH- -0.1747 0 0 0 0 0
|
||||||
|
Ca+2 SO4-2 0.115384 145.327 2.57051 -0.01120842 1.68444E-05 -6826.8
|
||||||
|
H+ Cl- 0.197946 0 0 -0.00053053 0 0
|
||||||
|
H+ SO4-2 0.0298 0 0 0 0 0
|
||||||
|
K+ Cl- 0.048342 -758.497 -4.69717 0.01003107 -3.7342E-06 64
|
||||||
|
K+ CO3-2 0.1288 0 0 0.0011 0 0
|
||||||
|
K+ HCO3- -0.010702 -0.001 0 0.001 0 0
|
||||||
|
K+ OH- 0.1298 0 0 0 0 0
|
||||||
|
K+ SO4-2 0.003795 22.492 0.2029 0.00165088 9.746E-07 -540.7
|
||||||
|
Mg+2 Cl- 0.351542 -392.241 -17.65506 0.0703283 -4.17563E-05 -117885
|
||||||
|
Mg+2 HCO3- -0.009313 -273406.172 -2607.1152 8.25084 -0.00434 0
|
||||||
|
Mg+2 SO4-2 0.126545 470.866 6.08307 -0.03139609 2.82462E-05 -15937.6
|
||||||
|
MgOH+ Cl- -0.1 0 0 0 0 0
|
||||||
|
Na+ Cl- 0.076276 -886.777 -4.19728 0.00613645 -1.1006E-06 8942.9
|
||||||
|
Na+ CO3-2 0.036205 1108.376 11.19856 -0.02330165 0 0
|
||||||
|
Na+ HCO3- 0.028002 682.886 6.89959 -0.01445932 0 0
|
||||||
|
Na+ OH- -0.079596 13870.605 120.12506 -0.40580835 0.000231103 -318176
|
||||||
|
Na+ SO4-2 0.038071 -26.946 -0.36262 0.00595978 -1.6429E-06 945
|
||||||
|
|
||||||
|
-B1
|
||||||
|
Ca+2 Cl- 1.708132 0 0 -0.015417 0.000031791 0
|
||||||
|
Ca+2 HCO3- 0.300039 26492.24 183.13156 -0.37258767 0.000089691 0
|
||||||
|
Ca+2 OH- -0.2303 0 0 0 0 0
|
||||||
|
Ca+2 SO4-2 3.56045 -6591.464 -37.68237 0.17530628 -0.000174047 103372
|
||||||
|
H+ Cl- 0.176822 -30287.948 -205.82977 0.59473772 -0.000307166 793994.6
|
||||||
|
K+ Cl- 0.210434 -14898.951 -173.19076 0.55331238 -0.000283943 -412199.8
|
||||||
|
K+ CO3-2 1.432996 0.001 0 0.00436 0 0
|
||||||
|
K+ HCO3- 0.0478 0.001 0.00001 0.00109999 0 0
|
||||||
|
K+ OH- 0.32 0 0 0 0 0
|
||||||
|
K+ SO4-2 1.052416 767.611 6.36874 -0.03159629 2.98397E-05 -16995.7
|
||||||
|
Mg+2 Cl- 1.821364 -65485.608 1302.23382 -6.71036992 0.004429219 13522889.4
|
||||||
|
Mg+2 HCO3- 0.804725 3203209.695 29927.1515 -92.77793541 0.0477642 0
|
||||||
|
Mg+2 SO4-2 3.491512 2603.294 34.29203 -0.13991327 0.000161578 -90018.9
|
||||||
|
MgOH+ Cl- 1.658 0 0 0 0 0
|
||||||
|
Na+ Cl- 0.280431 -8677.858 -94.69966 0.2944375 -0.000147476 -191956
|
||||||
|
Na+ CO3-2 1.512069 4412.512 44.58207 -0.09989121 0 0
|
||||||
|
Na+ HCO3- 0.044005 1129.389 11.41086 -0.02446734 0 0
|
||||||
|
Na+ OH- 0.253083 10166.406 88.04521 -0.30719174 0.000185849 -233205.9
|
||||||
|
Na+ SO4-2 1.035408 -106.397 -1.89717 0.01819155 -8.1292E-06 4580.4
|
||||||
|
|
||||||
|
-B2
|
||||||
|
Ca+2 OH- -5.72 0 0 0 0 0
|
||||||
|
Ca+2 SO4-2 -61.685514 21440.768 133.72156 -0.59337506 0.000399407 -359056.7
|
||||||
|
Mg+2 SO4-2 -6.243985 245008.193 1276.67549 -6.82364722 0.007402746 -3561447.4
|
||||||
|
|
||||||
|
-C0
|
||||||
|
Ca+2 Cl- -0.00199 125.363 -0.64691 0.00444735 -3.2027E-06 -12466.4
|
||||||
|
Ca+2 SO4-2 0.039751 70.752 0.59046 -0.00274756 3.6688E-06 -1597.7
|
||||||
|
H+ Cl- -0.002891 0 0 0.00001735 -5.94E-08 0
|
||||||
|
H+ SO4-2 0.0438 0 0 0 0 0
|
||||||
|
K+ Cl- -0.000839 91.27 0.58481 -0.00129068 4.911E-07 -11.4
|
||||||
|
K+ CO3-2 0.0005 0 0 0 0 0
|
||||||
|
K+ OH- 0.0041 0 0 0 0 0
|
||||||
|
K+ SO4-2 0.014845 6.792 0.12817 -0.00049111 5.849E-07 -332
|
||||||
|
Mg+2 Cl- 0.006507 0 0 -0.00024995 2.418E-07 0
|
||||||
|
Mg+2 SO4-2 0.05291 -6.004 -0.43928 0.00120236 -1.9372E-06 1116.1
|
||||||
|
Na+ Cl- 0.001271 52.6 0.07951 0.00031974 -3.195E-07 -1237.7
|
||||||
|
Na+ CO3-2 0.0052 0 0 0 0 0
|
||||||
|
Na+ OH- 0.004116 500.658 4.3359 -0.01615845 1.05123E-05 -11484.5
|
||||||
|
Na+ SO4-2 -0.002331 -0.711 -0.04568 -0.00053454 -2.014E-07 116.1
|
||||||
|
|
||||||
|
-LAMDA
|
||||||
|
Ca+2 CO2 0.164379 245541.544 2452.50972 -8.101555 0.00442472 0
|
||||||
|
Cl- CO2 0.02048 -33159.618 -315.82788 0.9964326 -0.00052122 0
|
||||||
|
K+ CO2 0.044942 -55954.193 -546.07447 1.7670079 -0.0009487 0
|
||||||
|
Mg+2 CO2 0.144733 3589.474 104.34527 -0.541843 0.00038812 0
|
||||||
|
Na+ CO2 0.081474 109399.341 1047.02157 -3.326566 0.0017532 0
|
||||||
|
SO4-2 CO2 0.138973 -33927.762 -457.01574 1.8270948 -0.00114272 0
|
||||||
|
|
||||||
|
-PSI
|
||||||
|
Ca+2 H+ Cl- -0.0142 0 0 0 0 0
|
||||||
|
Ca+2 Mg+2 Cl- -0.02381 -981.659 -7.4062 0.01303773 0 0
|
||||||
|
Ca+2 Mg+2 SO4-2 0.024 0 0 0 0 0
|
||||||
|
Cl- CO3-2 K+ 0.004 0 0 0 0 0
|
||||||
|
Cl- CO3-2 Na+ 0.008656 -6.96 -0.08625 0.00037348 -4.315E-07 227.1
|
||||||
|
Cl- HCO3- Mg+2 -0.096 0 0 0 0 0
|
||||||
|
Cl- HCO3- Na+ -0.012777 -6.334 -0.10633 0.00042061 -5.501E-07 279
|
||||||
|
Cl- OH- Ca+2 -0.025 0 0 0 0 0
|
||||||
|
Cl- OH- K+ -0.006 0 0 0 0 0
|
||||||
|
Cl- OH- Na+ -0.006 0 0 0 0 0
|
||||||
|
Cl- SO4-2 Ca+2 -0.054444 -27.382 -0.49859 0.00202214 -2.5738E-06 1303.4
|
||||||
|
Cl- SO4-2 K+ -0.003829 -9.341 -0.12911 0.00036001 -6.009E-07 334
|
||||||
|
Cl- SO4-2 Mg+2 -0.01833 -21.244 0.02933 -0.00019719 1.618E-07 -66.2
|
||||||
|
Cl- SO4-2 Na+ -0.001451 12.605 0.1146 -0.00056411 0.000000528 -309.6
|
||||||
|
HCO3- CO3-2 K+ 0.012 0 0 0 0 0
|
||||||
|
HCO3- CO3-2 Na+ 0.002 0 0 0 0 0
|
||||||
|
K+ Ca+2 Cl- -0.028561 -13.439 0 0.00025428 0 0
|
||||||
|
K+ Ca+2 SO4-2 -0.028561 -13.439 0 0.00025428 0 0
|
||||||
|
K+ H+ Cl- -0.0114 0 0 0 0 0
|
||||||
|
K+ H+ SO4-2 0.130006 0 0 0.005456 0 0
|
||||||
|
K+ Mg+2 Cl- -0.049483 -28.991 0 -0.00000875 0 0
|
||||||
|
K+ Mg+2 SO4-2 -0.124362 -8.156 -0.36908 0.00150172 -1.9823E-06 954.2
|
||||||
|
Mg+2 H+ Cl- -0.0077 0 0 0 0 0
|
||||||
|
Mg+2 MgOH+ Cl- 0.028 0 0 0 0 0
|
||||||
|
Na+ Ca+2 Cl- -0.003297 0 1.8475 -0.01299 0.00001106 0
|
||||||
|
Na+ Ca+2 SO4-2 -0.073409 -7353.945 -53.26546 0.23794424 -0.00024367 143653.4
|
||||||
|
Na+ H+ Cl- -0.004 0 0 0 0 0
|
||||||
|
Na+ K+ Cl- -0.002539 -204.354 -1.09448 0.00146803 0 0
|
||||||
|
Na+ K+ CO3-2 0.003 0 0 0 0 0
|
||||||
|
Na+ K+ HCO3- -0.0079 0 0 0 0 0
|
||||||
|
Na+ K+ SO4-2 0.003969 -1192.758 -7.92204 0.03628726 -3.72313E-05 21474.2
|
||||||
|
Na+ Mg+2 Cl- -0.008172 1.994 0 0.00005446 0 0
|
||||||
|
Na+ Mg+2 SO4-2 -0.009911 -36.718 -0.15613 0.00124948 -1.3145E-06 447
|
||||||
|
OH- CO3-2 Na+ -0.017 0 0 0 0 0
|
||||||
|
SO4-2 CO3-2 K+ -0.009 0 0 0 0 0
|
||||||
|
SO4-2 CO3-2 Na+ 0.004501 9.126 0.24028 -0.00098138 1.2522E-06 -627.3
|
||||||
|
SO4-2 HCO3- Mg+2 -0.161 0 0 0 0 0
|
||||||
|
SO4-2 HCO3- Na+ -0.005 0 0 0 0 0
|
||||||
|
SO4-2 OH- K+ -0.05 0 0 0 0 0
|
||||||
|
SO4-2 OH- Na+ -0.009 0 0 0 0 0
|
||||||
|
OH- CO3-2 K+ -0.01 0 0 0 0 0
|
||||||
|
|
||||||
|
-THETA
|
||||||
|
Ca+2 H+ 0.092 0 0 0 0 0
|
||||||
|
Ca+2 Mg+2 0.124367 -983.114 0 -0.00634242 0 0
|
||||||
|
Cl- CO3-2 -0.02 0 0 0 0 0
|
||||||
|
Cl- HCO3- 0.03 0 0 0 0 0
|
||||||
|
Cl- OH- -0.05 0 0 0 0 0
|
||||||
|
Cl- SO4-2 0.045973 -35.626 -0.29988 0.00128989 -0.000001378 794.3
|
||||||
|
HCO3- CO3-2 -0.04 0 0 0 0 0
|
||||||
|
K+ Ca+2 0.056416 -284.94 0 -0.00454 0 0
|
||||||
|
K+ H+ 0.005 0 0 0 0 0
|
||||||
|
K+ Mg+2 0.1167 0 0 0 0 0
|
||||||
|
Mg+2 H+ 0.1 0 0 0 0 0
|
||||||
|
Na+ Ca+2 0.048535 39.673 0.36653 -0.00159002 1.6783E-06 -967.4
|
||||||
|
Na+ H+ 0.036 0 0 0 0 0
|
||||||
|
Na+ K+ -0.00948 612.415 3.02995 -0.00369038 0 0
|
||||||
|
Na+ Mg+2 0.07 0 0 0 0 0
|
||||||
|
OH- CO3-2 0.1 0 0 0 0 0
|
||||||
|
SO4-2 CO3-2 0.02 0 0 0 0 0
|
||||||
|
SO4-2 HCO3- 0.01 0 0 0 0 0
|
||||||
|
SO4-2 OH- -0.013 0 0 0 0 0
|
||||||
|
|
||||||
|
-ZETA
|
||||||
|
Ca+2 Cl- CO2 -0.014131 5256.844 27.37745 -0.018002 -2.47349E-05 0
|
||||||
|
H+ Cl- CO2 -0.004705 16334.389 152.38388 -0.470474 0.000240526 0
|
||||||
|
K+ Cl- CO2 -0.01207 6853.264 73.79977 -0.257891 0.000147333 0
|
||||||
|
K+ SO4-2 CO2 -0.000358 30756.867 611.37561 -2.860763 0.001951086 0
|
||||||
|
Mg+2 Cl- CO2 -0.009847 27726.81 253.62319 -0.772286 0.000391603 0
|
||||||
|
Mg+2 SO4-2 CO2 -0.041586 143162.608 1412.3029 -4.608331 0.002489207 0
|
||||||
|
Na+ Cl- CO2 -0.000572 6879.031 73.74512 -0.258005 0.000147823 0
|
||||||
|
Na+ SO4-2 CO2 -0.037454 -1399082.37 -12630.27457 37.930519 -0.0189473 0
|
||||||
|
|
||||||
|
|
||||||
|
EXCHANGE_MASTER_SPECIES
|
||||||
|
X X-
|
||||||
|
EXCHANGE_SPECIES
|
||||||
|
X- = X-
|
||||||
|
log_k 0.0
|
||||||
|
|
||||||
|
Na+ + X- = NaX
|
||||||
|
log_k 0.0
|
||||||
|
|
||||||
|
K+ + X- = KX
|
||||||
|
log_k 0.7
|
||||||
|
delta_h -4.3 # Jardine & Sparks, 1984
|
||||||
|
|
||||||
|
Ca+2 + 2X- = CaX2
|
||||||
|
log_k 0.8
|
||||||
|
delta_h 7.2 # Van Bladel & Gheyl, 1980
|
||||||
|
|
||||||
|
Mg+2 + 2X- = MgX2
|
||||||
|
log_k 0.6
|
||||||
|
delta_h 7.4 # Laudelout et al., 1968
|
||||||
|
|
||||||
|
SURFACE_MASTER_SPECIES
|
||||||
|
Hfo_s Hfo_sOH
|
||||||
|
Hfo_w Hfo_wOH
|
||||||
|
SURFACE_SPECIES
|
||||||
|
# All surface data from
|
||||||
|
# Dzombak and Morel, 1990
|
||||||
|
#
|
||||||
|
#
|
||||||
|
# Acid-base data from table 5.7
|
||||||
|
#
|
||||||
|
# strong binding site--Hfo_s,
|
||||||
|
|
||||||
|
Hfo_sOH = Hfo_sOH
|
||||||
|
log_k 0.0
|
||||||
|
|
||||||
|
Hfo_sOH + H+ = Hfo_sOH2+
|
||||||
|
log_k 7.29 # = pKa1,int
|
||||||
|
|
||||||
|
Hfo_sOH = Hfo_sO- + H+
|
||||||
|
log_k -8.93 # = -pKa2,int
|
||||||
|
|
||||||
|
# weak binding site--Hfo_w
|
||||||
|
|
||||||
|
Hfo_wOH = Hfo_wOH
|
||||||
|
log_k 0.0
|
||||||
|
|
||||||
|
Hfo_wOH + H+ = Hfo_wOH2+
|
||||||
|
log_k 7.29 # = pKa1,int
|
||||||
|
|
||||||
|
Hfo_wOH = Hfo_wO- + H+
|
||||||
|
log_k -8.93 # = -pKa2,int
|
||||||
|
|
||||||
|
###############################################
|
||||||
|
# CATIONS #
|
||||||
|
###############################################
|
||||||
|
#
|
||||||
|
# Cations from table 10.1 or 10.5
|
||||||
|
#
|
||||||
|
# Calcium
|
||||||
|
Hfo_sOH + Ca+2 = Hfo_sOHCa+2
|
||||||
|
log_k 4.97
|
||||||
|
|
||||||
|
Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
|
||||||
|
log_k -5.85
|
||||||
|
#
|
||||||
|
# Derived constants table 10.5
|
||||||
|
#
|
||||||
|
# Magnesium
|
||||||
|
Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
|
||||||
|
log_k -4.6
|
||||||
|
|
||||||
|
###############################################
|
||||||
|
# ANIONS #
|
||||||
|
###############################################
|
||||||
|
#
|
||||||
|
# Anions from table 10.8
|
||||||
|
#
|
||||||
|
# Sulfate
|
||||||
|
Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
|
||||||
|
log_k 7.78
|
||||||
|
|
||||||
|
Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
|
||||||
|
log_k 0.79
|
||||||
|
#
|
||||||
|
# Carbonate: Van Geen et al., 1994 reoptimized for HFO
|
||||||
|
# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
|
||||||
|
#
|
||||||
|
# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
|
||||||
|
# log_k 12.56
|
||||||
|
#
|
||||||
|
# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
|
||||||
|
# log_k 20.62
|
||||||
|
|
||||||
|
|
||||||
|
END
|
||||||
|
MEAN GAM
|
||||||
|
CaCl2
|
||||||
|
CaSO4
|
||||||
|
CaCO3
|
||||||
|
Ca(OH)2
|
||||||
|
MgCl2
|
||||||
|
MgSO4
|
||||||
|
MgCO3
|
||||||
|
Mg(OH)2
|
||||||
|
NaCl
|
||||||
|
Na2SO4
|
||||||
|
NaHCO3
|
||||||
|
Na2CO3
|
||||||
|
NaOH
|
||||||
|
KCl
|
||||||
|
K2SO4
|
||||||
|
KHCO3
|
||||||
|
K2CO3
|
||||||
|
KOH
|
||||||
|
HCl
|
||||||
|
H2SO4
|
||||||
|
HBr
|
||||||
|
|
||||||
|
END
|
||||||
|
|
||||||
|
|
||||||
|
# =============================================================================================
|
||||||
|
#This database is based on the low-temperature Pitzer model
|
||||||
|
#in the Na-K-Ca-Mg-H-Cl-SO4-CO3-HCO3-OH-H2O system, valid from 25 deg C
|
||||||
|
#to -60 deg C. The model was developed by Spencer et al (1990), Marion and Farren (1999), and Marion (2001):
|
||||||
|
#
|
||||||
|
# Spencer, R. J., N. Møller, and J. H. Weare (1990)
|
||||||
|
# The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the Na-K-Ca-Mg-Cl-SO4-H2O system at temperatures below 25°C
|
||||||
|
# Geochimica et Cosmochimica Acta, 54(3), 575-590.
|
||||||
|
#
|
||||||
|
# Marion, G. M., and R. E. Farren (1999)
|
||||||
|
# Mineral solubilities in the Na-K-Mg-Ca-Cl-SO4-H2O system: A re-evaluation of the sulfate chemistry in the Spencer-Møller-Weare model
|
||||||
|
# Geochimica et Cosmochimica Acta, 63(9), 1305-1318.
|
||||||
|
#
|
||||||
|
# Marion, G. M. (2001)
|
||||||
|
# Carbonate mineral solubility at low temperatures in the Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system
|
||||||
|
# Geochimica et Cosmochimica Acta, 65(12), 1883-1896.
|
||||||
|
#
|
||||||
|
#For solid phases, molar volumes are taken from Marion et al. (2005):
|
||||||
|
#
|
||||||
|
# Marion, G. M., J. S. Kargel, D. C. Catling, and S. D. Jakubowski (2005)
|
||||||
|
# Effects of pressure on aqueous chemical equilibria at subzero temperatures with applications to Europa
|
||||||
|
# Geochimica et Cosmochimica Acta, 69(2), 259–274.
|
||||||
|
#
|
||||||
|
#The original implementation of this model was in the fortran based FREZCHEM
|
||||||
|
#model, as described by Marion and Grant (1994) and Marion and Kargel (2008):
|
||||||
|
#
|
||||||
|
# Marion, G. M., and S. A. Grant (1994)
|
||||||
|
# FREZCHEM: A chemical-thermodynamic model for aqueous solutions at subzero temperatures
|
||||||
|
# Cold Regions Research & Engineering Laboratory, U.S. Army Corps of Engineers, Hanover, NH.
|
||||||
|
#
|
||||||
|
# Marion, G. M., and J. S. Kargel (2008)
|
||||||
|
# Cold aqueous planetary geochemistry with FREZCHEM: From modeling to the search for life at the limits
|
||||||
|
# Springer, Berlin/Heidelberg.
|
||||||
|
#
|
||||||
|
#FREZCHEM was later adaped to the present frezchem.dat PHREEQC database by Toner and Sletten (2013):
|
||||||
|
#
|
||||||
|
# Toner, J. D., and R. S. Sletten (2013)
|
||||||
|
# The formation of Ca-Cl enriched groundwaters in the Dry Valleys of Antarctica by cation exchange reactions: Field measurements and modeling of reactive transport
|
||||||
|
# Geochimica et Cosmochimica Acta, 110, 84–105.
|
||||||
|
#
|
||||||
|
#See Fig. 2.2 in Toner and Sletten (2013) for a comparison between
|
||||||
|
#PHREEQC and FREZCHEM for freezing seawater. Please cite appropriate
|
||||||
|
#references when using this database.
|
||||||
|
#
|
||||||
|
# =============================================================================================
|
||||||
|
#
|
||||||
|
# For the reaction aA + bB = cC + dD,
|
||||||
|
# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
|
||||||
|
# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
|
||||||
|
# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
|
||||||
|
# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
|
||||||
|
# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
|
||||||
|
# hard-coded in calc_PR():
|
||||||
|
# kij CH4 CO2 H2S N2
|
||||||
|
# H2O 0.49 0.19 0.19 0.49
|
||||||
|
# =============================================================================================
|
||||||
|
# The molar volumes of solids are entered with
|
||||||
|
# -Vm vm cm3/mol
|
||||||
|
# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
|
||||||
|
# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
|
||||||
|
# Deer, Howie and Zussman, The rock-forming minerals, Longman.
|
||||||
|
# --------------------
|
||||||
|
# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
|
||||||
|
# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
|
||||||
|
# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
|
||||||
|
# The volume (cm3/mol) is
|
||||||
|
# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) +
|
||||||
|
# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
|
||||||
|
# + z^2 / 2 * Av * f(I^0.5)
|
||||||
|
# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
|
||||||
|
# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
|
||||||
|
# 41.84 transforms cal/bar/mol into cm3/mol.
|
||||||
|
# pb is pressure in bar.
|
||||||
|
# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the
|
||||||
|
# Born equation.
|
||||||
|
# z is charge of the solute species.
|
||||||
|
# Av is the Debye-Hückel limiting slope.
|
||||||
|
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
|
||||||
|
# f(I^0.5) = I^0.5) / (1 + a0 * DH_B * I^0.5),
|
||||||
|
# a0 = -gamma x for cations, = 0 for anions.
|
||||||
|
# For details, consult ref. 1.
|
||||||
|
#
|
||||||
|
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
|
||||||
|
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
|
||||||
|
#
|
||||||
|
#
|
||||||
|
# =============================================================================================
|
||||||
|
# It remains the responsibility of the user to check the calculated results, for example with
|
||||||
|
# measured solubilities as a function of (P, T).
|
||||||
7230
database/iso.dat
Normal file
7230
database/iso.dat
Normal file
File diff suppressed because it is too large
Load Diff
21
database/isotopes/basic/iso.bas
Normal file
21
database/isotopes/basic/iso.bas
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
10 n1 = 6
|
||||||
|
20 n2 = 2
|
||||||
|
30 dim a$(n1)
|
||||||
|
40 data "HS","DS","TS","H[34S]", "D[34S]", "T[34S]"
|
||||||
|
50 restore 40
|
||||||
|
60 for i = 1 to n1
|
||||||
|
70 read a$(i)
|
||||||
|
80 next i
|
||||||
|
200 for i = 1 to 6
|
||||||
|
220 for j = i to 6
|
||||||
|
230 if (i = j) then gosub 1000
|
||||||
|
240 if not (i = j) then gosub 2000
|
||||||
|
250 next j
|
||||||
|
260 next i
|
||||||
|
270 end
|
||||||
|
1000 REM equation for same
|
||||||
|
1010 print "Fe(HS)2 + 2" + A$(i) + "- = Fe(" + A$(i) + ")2" + " + 2HS-"
|
||||||
|
1020 return
|
||||||
|
2000 REM equation for different
|
||||||
|
2010 print "Fe(HS)2 + " + A$(i) + "- + " + A$(j) "- = Fe" + A$(i) + A$(j) + " + 2HS-"
|
||||||
|
2020 return
|
||||||
25
database/isotopes/basic/iso1.bas
Normal file
25
database/isotopes/basic/iso1.bas
Normal file
@ -0,0 +1,25 @@
|
|||||||
|
10 base_species$ = "FeHSO4+"
|
||||||
|
20 base_species_charge$ = "+"
|
||||||
|
30 base_ligand$ = "HSO4-"
|
||||||
|
40 prefix$ = "Fe"
|
||||||
|
50 ligand_charge$ = "-"
|
||||||
|
60 n1 = 6
|
||||||
|
70 dim ligand$(n1)
|
||||||
|
80 data "HSO4","DSO4","TSO4","H[34S]O4","D[34S]O4","T[34S]O4"
|
||||||
|
90 restore 80
|
||||||
|
100 for i = 1 to n1
|
||||||
|
110 read ligand$(i)
|
||||||
|
120 next i
|
||||||
|
200 for i = 1 to n1
|
||||||
|
210 lhs$ = base_species$ + " + " + ligand$(i) + ligand_charge$
|
||||||
|
220 rhs$ = prefix$ + ligand$(i) + base_species_charge$ + " + " + base_ligand$
|
||||||
|
230 print lhs$ + " = " + rhs$
|
||||||
|
240 next i
|
||||||
|
250 end
|
||||||
|
|
||||||
|
10000 data "OH","OD","OT","[18O]H","[18O]D","[18O]T"
|
||||||
|
10010 data "CO3","CO2[18O]","CO[18O]2","C[18O]3","[13C]O3","[13C]O2[18O]","[13C]O[18O]2","[13C][18O]3","[14C]O3","[14C]O2[18O]","[14C]O[18O]2","[14C][18O]3"
|
||||||
|
|
||||||
|
10080 data "HCO3","HCO2[18O]","HCO[18O]2","HC[18O]3","H[13C]O3","H[13C]O2[18O]","H[13C]O[18O]2","H[13C][18O]3","H[14C]O3","H[14C]O2[18O]","H[14C]O[18O]2","H[14C][18O]3"
|
||||||
|
10081 data "DCO3","DCO2[18O]","DCO[18O]2","DC[18O]3","D[13C]O3","D[13C]O2[18O]","D[13C]O[18O]2","D[13C][18O]3","D[14C]O3","D[14C]O2[18O]","D[14C]O[18O]2","D[14C][18O]3"
|
||||||
|
10082 data "TCO3","TCO2[18O]","TCO[18O]2","TC[18O]3","T[13C]O3","T[13C]O2[18O]","T[13C]O[18O]2","T[13C][18O]3","T[14C]O3","T[14C]O2[18O]","T[14C]O[18O]2","T[14C][18O]3"
|
||||||
77
database/isotopes/basic/iso1revised.bas
Normal file
77
database/isotopes/basic/iso1revised.bas
Normal file
@ -0,0 +1,77 @@
|
|||||||
|
10 base_species$ = "FeHCO3+"
|
||||||
|
20 base_species_charge$ = "+"
|
||||||
|
30 base_ligand$ = "HCO3-"
|
||||||
|
40 prefix$ = "Fe"
|
||||||
|
50 ligand_charge$ = "-"
|
||||||
|
60 n1 = 72
|
||||||
|
70 dim ligand$(n1)
|
||||||
|
|
||||||
|
80 data "HCO3","HCO2[18O]","HCO[18O]O","HCO[18O]2",
|
||||||
|
81 data "HC[18O]O2","HC[18O]O[18O]","HC[18O]2O","HC[18O]3"
|
||||||
|
82 data "H[13C]O3","H[13C]O2[18O]","H[13C]O[18O]O","H[13C]O[18O]2",
|
||||||
|
83 data "H[13C][18O]O2","H[13C][18O]O[18O]","H[13C][18O]2O","H[13C][18O]3"
|
||||||
|
84 data "H[14C]O3","H[14C]O2[18O]","H[14C]O[18O]O","H[14C]O[18O]2",
|
||||||
|
85 data "H[14C][18O]O2","H[14C][18O]O[18O]","H[14C][18O]2O","H[14C][18O]3"
|
||||||
|
86 data "DCO3","DCO2[18O]","DCO[18O]O","DCO[18O]2",
|
||||||
|
87 data "DC[18O]O2","DC[18O]O[18O]","DC[18O]2O","DC[18O]3"
|
||||||
|
88 data "D[13C]O3","D[13C]O2[18O]","D[13C]O[18O]O","D[13C]O[18O]2",
|
||||||
|
89 data "D[13C][18O]O2","D[13C][18O]O[18O]","D[13C][18O]2O","D[13C][18O]3"
|
||||||
|
90 data "D[14C]O3","D[14C]O2[18O]","D[14C]O[18O]O","D[14C]O[18O]2",
|
||||||
|
91 data "D[14C][18O]O2","D[14C][18O]O[18O]","D[14C][18O]2O","D[14C][18O]3"
|
||||||
|
92 data "TCO3","TCO2[18O]","TCO[18O]O","TCO[18O]2",
|
||||||
|
93 data "TC[18O]O2","TC[18O]O[18O]","TC[18O]2O","TC[18O]3"
|
||||||
|
94 data "T[13C]O3","T[13C]O2[18O]","T[13C]O[18O]O","T[13C]O[18O]2",
|
||||||
|
95 data "T[13C][18O]O2","T[13C][18O]O[18O]","T[13C][18O]2O","T[13C][18O]3"
|
||||||
|
96 data "T[14C]O3","T[14C]O2[18O]","T[14C]O[18O]O","T[14C]O[18O]2",
|
||||||
|
97 data "T[14C][18O]O2","T[14C][18O]O[18O]","T[14C][18O]2O","T[14C][18O]3"
|
||||||
|
|
||||||
|
120 data_line = 79
|
||||||
|
130 for i = 1 to n1
|
||||||
|
140 if not ((i mod 4) = 1) then goto 170
|
||||||
|
150 data_line = data_line + 1
|
||||||
|
155 print data_line, i
|
||||||
|
160 restore data_line
|
||||||
|
170 read ligand$(i)
|
||||||
|
180 next i
|
||||||
|
200 for i = 1 to n1
|
||||||
|
210 lhs$ = base_species$ + " + " + ligand$(i) + ligand_charge$
|
||||||
|
220 rhs$ = prefix$ + ligand$(i) + base_species_charge$ + " + " + base_ligand$
|
||||||
|
230 print lhs$ + " = " + rhs$
|
||||||
|
240 next i
|
||||||
|
250 end
|
||||||
|
|
||||||
|
10000 rem data "OH","OD","OT","[18O]H","[18O]D","[18O]T"
|
||||||
|
|
||||||
|
10180 rem data "CO3","CO2[18O]","CO[18O]2","C[18O]3"
|
||||||
|
10181 rem data "[13C]O3","[13C]O2[18O]","[13C]O[18O]2","[13C][18O]3"
|
||||||
|
10182 rem data "[14C]O3","[14C]O2[18O]","[14C]O[18O]2","[14C][18O]3"
|
||||||
|
|
||||||
|
10279 REM HCO3 isotopomers
|
||||||
|
10280 rem data "HCO3","HCO2[18O]","HCO[18O]O","HCO[18O]2",
|
||||||
|
10281 rem data "HC[18O]O2","HC[18O]O[18O]","HC[18O]2O","HC[18O]3"
|
||||||
|
10282 rem data "H[13C]O3","H[13C]O2[18O]","H[13C]O[18O]O","H[13C]O[18O]2",
|
||||||
|
10283 rem data "H[13C][18O]O2","H[13C][18O]O[18O]","H[13C][18O]2O","H[13C][18O]3"
|
||||||
|
10284 rem data "H[14C]O3","H[14C]O2[18O]","H[14C]O[18O]O","H[14C]O[18O]2",
|
||||||
|
10285 rem data "H[14C][18O]O2","H[14C][18O]O[18O]","H[14C][18O]2O","H[14C][18O]3"
|
||||||
|
|
||||||
|
10290 rem data "DCO3","DCO2[18O]","DCO[18O]O","DCO[18O]2",
|
||||||
|
10291 rem data "DC[18O]O2","DC[18O]O[18O]","DC[18O]2O","DC[18O]3"
|
||||||
|
10292 rem data "D[13C]O3","D[13C]O2[18O]","D[13C]O[18O]O","D[13C]O[18O]2",
|
||||||
|
10293 rem data "D[13C][18O]O2","D[13C][18O]O[18O]","D[13C][18O]2O","D[13C][18O]3"
|
||||||
|
10294 rem data "D[14C]O3","D[14C]O2[18O]","D[14C]O[18O]O","D[14C]O[18O]2",
|
||||||
|
10295 rem data "D[14C][18O]O2","D[14C][18O]O[18O]","D[14C][18O]2O","D[14C][18O]3"
|
||||||
|
|
||||||
|
10300 rem data "TCO3","TCO2[18O]","TCO[18O]O","TCO[18O]2",
|
||||||
|
10301 rem data "TC[18O]O2","TC[18O]O[18O]","TC[18O]2O","TC[18O]3"
|
||||||
|
10302 rem data "T[13C]O3","T[13C]O2[18O]","T[13C]O[18O]O","T[13C]O[18O]2",
|
||||||
|
10303 rem data "T[13C][18O]O2","T[13C][18O]O[18O]","T[13C][18O]2O","T[13C][18O]3"
|
||||||
|
10304 rem data "T[14C]O3","T[14C]O2[18O]","T[14C]O[18O]O","T[14C]O[18O]2",
|
||||||
|
10305 rem data "T[14C][18O]O2","T[14C][18O]O[18O]","T[14C][18O]2O","T[14C][18O]3"
|
||||||
|
|
||||||
|
|
||||||
|
10480 rem data "HCO3","HCO2[18O]","HCO[18O]2","HC[18O]3","H[13C]O3","H[13C]O2[18O]","H[13C]O[18O]2","H[13C][18O]3","H[14C]O3","H[14C]O2[18O]","H[14C]O[18O]2","H[14C][18O]3"
|
||||||
|
10481 rem data "DCO3","DCO2[18O]","DCO[18O]2","DC[18O]3","D[13C]O3","D[13C]O2[18O]","D[13C]O[18O]2","D[13C][18O]3","D[14C]O3","D[14C]O2[18O]","D[14C]O[18O]2","D[14C][18O]3"
|
||||||
|
10482 rem data "TCO3","TCO2[18O]","TCO[18O]2","TC[18O]3","T[13C]O3","T[13C]O2[18O]","T[13C]O[18O]2","T[13C][18O]3","T[14C]O3","T[14C]O2[18O]","T[14C]O[18O]2","T[14C][18O]3"
|
||||||
|
|
||||||
|
20080 rem data "HSO4","DSO4","TSO4","H[34S]O4","D[34S]O4","T[34S]O4"
|
||||||
|
30080 rem data "PO4","PO3[18O]","PO2[18O]2","PO[18O]3","P[18O]4"
|
||||||
31
database/isotopes/basic/iso2.bas
Normal file
31
database/isotopes/basic/iso2.bas
Normal file
@ -0,0 +1,31 @@
|
|||||||
|
10 base_species$ = "Fe(OH)2+"
|
||||||
|
20 base_species_charge$ = "+"
|
||||||
|
30 base_ligand$ = "OH-"
|
||||||
|
40 prefix$ = "Fe"
|
||||||
|
50 ligand_charge$ = "-"
|
||||||
|
60 n1 = 6
|
||||||
|
70 dim ligand$(n1)
|
||||||
|
80 data "OH","OD","OT","[18O]H","[18O]D","[18O]T"
|
||||||
|
90 restore 80
|
||||||
|
100 for i = 1 to n1
|
||||||
|
110 read ligand$(i)
|
||||||
|
120 next i
|
||||||
|
200 for i = 1 to n1
|
||||||
|
210 for j = i to n1
|
||||||
|
220 if (i = j) then gosub 1000
|
||||||
|
230 if not (i = j) then gosub 2000
|
||||||
|
240 next j
|
||||||
|
250 next i
|
||||||
|
260 end
|
||||||
|
|
||||||
|
|
||||||
|
1000 REM equation for same
|
||||||
|
1010 lhs$ = base_species$ + " + 2" + ligand$(i) + ligand_charge$
|
||||||
|
1020 rhs$ = prefix$ + "(" + ligand$(i) + ")2" + base_species_charge$ + " + 2" + base_ligand$
|
||||||
|
1030 print lhs$ + " = " + rhs$
|
||||||
|
1040 return
|
||||||
|
2000 REM equation for different
|
||||||
|
2010 lhs$ = base_species$ + " + " + ligand$(i) + ligand_charge$ + " + " + ligand$(j) + ligand_charge$
|
||||||
|
2020 rhs$ = prefix$ + ligand$(i) + ligand$(j) + base_species_charge$ + " + 2" + base_ligand$
|
||||||
|
2030 print lhs$ + " = " + rhs$
|
||||||
|
2040 return
|
||||||
86
database/isotopes/basic/iso2revised.bas
Normal file
86
database/isotopes/basic/iso2revised.bas
Normal file
@ -0,0 +1,86 @@
|
|||||||
|
10 base_species$ = "Al(SO4)2-"
|
||||||
|
20 base_species_charge$ = "-"
|
||||||
|
30 base_ligand$ = "SO4-2"
|
||||||
|
40 ligand_charge$ = "-2"
|
||||||
|
50 prefix$ = "Al"
|
||||||
|
60 n1 = 2
|
||||||
|
70 dim ligand$(n1), lig$(4)
|
||||||
|
80 data "SO4","[34S]O4"
|
||||||
|
90 restore 80
|
||||||
|
100 for i = 1 to n1
|
||||||
|
110 read ligand$(i)
|
||||||
|
120 next i
|
||||||
|
180 total_eqns = 0
|
||||||
|
190 eqns = 0
|
||||||
|
200 for i = 1 to n1
|
||||||
|
210 for j = 1 to n1
|
||||||
|
230 gosub 8000
|
||||||
|
240 next j
|
||||||
|
250 next i
|
||||||
|
260 print eqns, total_eqns
|
||||||
|
270 end
|
||||||
|
|
||||||
|
|
||||||
|
8000 REM equation for different
|
||||||
|
8010 lhs$ = base_species$
|
||||||
|
8020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$
|
||||||
|
8030 lhs$ = lhs$ + " + " + ligand$(j) + ligand_charge$
|
||||||
|
8060 rhs$ = prefix$
|
||||||
|
8070 rhs$ = rhs$ + ligand$(i)
|
||||||
|
8080 rhs$ = rhs$ + ligand$(j)
|
||||||
|
8110 rhs$ = rhs$ + base_species_charge$
|
||||||
|
8120 rhs$ = rhs$ + " + 2" + base_ligand$
|
||||||
|
8130 lig$(1) = ligand$(i)
|
||||||
|
8140 lig$(2) = ligand$(j)
|
||||||
|
8150 lig$(3) = ""
|
||||||
|
8160 lig$(4) = ""
|
||||||
|
8170 gosub 9000
|
||||||
|
8180 if (printit = 1) then print lhs$ + " = " + rhs$
|
||||||
|
8190 REM if (printit = 0) then print "# " + lhs$ + " = " + rhs$
|
||||||
|
8200 return
|
||||||
|
|
||||||
|
9000 REM Sum minor isotopes
|
||||||
|
9020 REM sum D
|
||||||
|
9030 nd = 0
|
||||||
|
9040 for ii = 1 to 4
|
||||||
|
9050 if instr(lig$(ii),"D") > 0 then nd = nd + 1
|
||||||
|
9060 next ii
|
||||||
|
9070 REM sum T
|
||||||
|
9080 nt = 0
|
||||||
|
9090 for ii = 1 to 4
|
||||||
|
9100 if instr(lig$(ii),"T") > 0 then nt = nt + 1
|
||||||
|
9110 next ii
|
||||||
|
9120 REM sum [18O]
|
||||||
|
9130 n18o = 0
|
||||||
|
9140 for ii = 1 to 4
|
||||||
|
9150 if instr(lig$(ii),"[18O]") > 0 then n18o = n18o + 1
|
||||||
|
9160 next ii
|
||||||
|
9170 REM sum [13C]
|
||||||
|
9180 n13C = 0
|
||||||
|
9190 for ii = 1 to 4
|
||||||
|
9200 if instr(lig$(ii),"[13C]") > 0 then n13C = n13C + 1
|
||||||
|
9210 next ii
|
||||||
|
9220 REM sum [14C]
|
||||||
|
9230 n14C = 0
|
||||||
|
9240 for ii = 1 to 4
|
||||||
|
9250 if instr(lig$(ii),"[14C]") > 0 then n14C = n14C + 1
|
||||||
|
9260 next ii
|
||||||
|
9270 REM sum [34S]
|
||||||
|
9280 n34s = 0
|
||||||
|
9290 for ii = 1 to 4
|
||||||
|
9300 if instr(lig$(ii),"[34S]") > 0 then n34s = n34s + 1
|
||||||
|
9310 next ii
|
||||||
|
9320 printit = 1
|
||||||
|
9330 if (nd > 2) then printit = 0
|
||||||
|
9340 if (nt > 1) then printit = 0
|
||||||
|
9350 if (n18o > 2) then printit = 0
|
||||||
|
9360 if (n13c > 2) then printit = 0
|
||||||
|
9370 if (n14c > 1) then printit = 0
|
||||||
|
9380 if (n34S > 2) then printit = 0
|
||||||
|
9390 if (printit = 1) then eqns = eqns + 1
|
||||||
|
9400 total_eqns = total_eqns + 1
|
||||||
|
9410 return
|
||||||
|
|
||||||
|
10080 REM data "OH","OD","OT","[18O]H","[18O]D","[18O]T"
|
||||||
|
20080 REM data "HS","DS","TS","H[34S]","D[34S]","T[34S]"
|
||||||
|
30080 data "SO4","[34S]O4"
|
||||||
44
database/isotopes/basic/iso3.bas
Normal file
44
database/isotopes/basic/iso3.bas
Normal file
@ -0,0 +1,44 @@
|
|||||||
|
10 base_species$ = "Fe(OH)3"
|
||||||
|
20 base_species_charge$ = ""
|
||||||
|
30 base_ligand$ = "OH-"
|
||||||
|
40 prefix$ = "Fe"
|
||||||
|
50 ligand_charge$ = "-"
|
||||||
|
60 n1 = 6
|
||||||
|
70 dim ligand$(n1)
|
||||||
|
80 data "OH","OD","OT","[18O]H","[18O]D","[18O]D"
|
||||||
|
90 restore 80
|
||||||
|
100 for i = 1 to n1
|
||||||
|
110 read ligand$(i)
|
||||||
|
120 next i
|
||||||
|
200 for i = 1 to n1
|
||||||
|
210 for j = i to n1
|
||||||
|
220 for k = j to n1
|
||||||
|
230 if (i = j) and (j = k) then gosub 1000
|
||||||
|
240 if (i = j) and not (j = k) then gosub 2000
|
||||||
|
250 if not (i = j) and (j = k) then gosub 3000
|
||||||
|
260 if not (i = j) and not (j = k) then gosub 3000
|
||||||
|
270 next k
|
||||||
|
280 next j
|
||||||
|
290 next i
|
||||||
|
300 end
|
||||||
|
|
||||||
|
1000 REM equation for same
|
||||||
|
1010 lhs$ = base_species$ + " + 3" + ligand$(i) + ligand_charge$
|
||||||
|
1020 rhs$ = prefix$ + "(" + ligand$(i) + ")3" + base_species_charge$ + " + 3" + base_ligand$
|
||||||
|
1030 print lhs$ + " = " + rhs$
|
||||||
|
1040 return
|
||||||
|
2000 REM equation for different
|
||||||
|
2010 lhs$ = base_species$ + " + 2" + ligand$(i) + ligand_charge$ + " + " + ligand$(k) + ligand_charge$
|
||||||
|
2020 rhs$ = prefix$ + "(" + ligand$(i) + ")2" + ligand$(k) + base_species_charge$ + " + 3" + base_ligand$
|
||||||
|
2030 print lhs$ + " = " + rhs$
|
||||||
|
2040 return
|
||||||
|
3000 REM equation for different
|
||||||
|
3010 lhs$ = base_species$ + " + " + ligand$(i) + ligand_charge$ + " + 2" + ligand$(j) + ligand_charge$
|
||||||
|
3020 rhs$ = prefix$ + ligand$(i) + "(" + ligand$(j) + ")2" + base_species_charge$ + " + 3" + base_ligand$
|
||||||
|
3030 print lhs$ + " = " + rhs$
|
||||||
|
3040 return
|
||||||
|
4000 REM equation for different
|
||||||
|
4010 lhs$ = base_species$ + " + " + ligand$(i) + ligand_charge$ + " + " + ligand$(j) + ligand_charge$ + ligand$(k) + ligand_charge$
|
||||||
|
4020 rhs$ = prefix$ + ligand$(i) + ligand$(j) + ligand$(k) + base_species_charge$ + " + 3" + base_ligand$
|
||||||
|
4030 print lhs$ + " = " + rhs$
|
||||||
|
4040 return
|
||||||
91
database/isotopes/basic/iso3revised.bas
Normal file
91
database/isotopes/basic/iso3revised.bas
Normal file
@ -0,0 +1,91 @@
|
|||||||
|
10 base_species$ = "Al(OH)3"
|
||||||
|
20 base_species_charge$ = ""
|
||||||
|
30 base_ligand$ = "OH-"
|
||||||
|
40 prefix$ = "Al"
|
||||||
|
50 ligand_charge$ = "-"
|
||||||
|
60 n1 = 6
|
||||||
|
70 dim ligand$(n1), lig$(4)
|
||||||
|
80 data "OH","OD","OT","[18O]H","[18O]D","[18O]T"
|
||||||
|
90 restore 80
|
||||||
|
100 for i = 1 to n1
|
||||||
|
110 read ligand$(i)
|
||||||
|
120 next i
|
||||||
|
180 total_eqns = 0
|
||||||
|
190 eqns = 0
|
||||||
|
200 for i = 1 to n1
|
||||||
|
210 for j = 1 to n1
|
||||||
|
220 for k = 1 to n1
|
||||||
|
250 gosub 8000
|
||||||
|
270 next k
|
||||||
|
280 next j
|
||||||
|
290 next i
|
||||||
|
300 print eqns, total_eqns
|
||||||
|
310 end
|
||||||
|
|
||||||
|
|
||||||
|
8000 REM equation for different
|
||||||
|
8010 lhs$ = base_species$
|
||||||
|
8020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$
|
||||||
|
8030 lhs$ = lhs$ + " + " + ligand$(j) + ligand_charge$
|
||||||
|
8040 lhs$ = lhs$ + " + " + ligand$(k) + ligand_charge$
|
||||||
|
8060 rhs$ = prefix$
|
||||||
|
8070 rhs$ = rhs$ + ligand$(i)
|
||||||
|
8080 rhs$ = rhs$ + ligand$(j)
|
||||||
|
8090 rhs$ = rhs$ + ligand$(k)
|
||||||
|
8110 rhs$ = rhs$ + base_species_charge$
|
||||||
|
8120 rhs$ = rhs$ + " + 3" + base_ligand$
|
||||||
|
8130 lig$(1) = ligand$(i)
|
||||||
|
8140 lig$(2) = ligand$(j)
|
||||||
|
8150 lig$(3) = ligand$(k)
|
||||||
|
8160 lig$(4) = ""
|
||||||
|
8170 gosub 9000
|
||||||
|
8180 if (printit = 1) then print lhs$ + " = " + rhs$
|
||||||
|
8190 REM if (printit = 0) then print "# " + lhs$ + " = " + rhs$
|
||||||
|
8200 return
|
||||||
|
|
||||||
|
|
||||||
|
9000 REM Sum minor isotopes
|
||||||
|
9020 REM sum D
|
||||||
|
9030 nd = 0
|
||||||
|
9040 for ii = 1 to 4
|
||||||
|
9050 if instr(lig$(ii),"D") > 0 then nd = nd + 1
|
||||||
|
9060 next ii
|
||||||
|
9070 REM sum T
|
||||||
|
9080 nt = 0
|
||||||
|
9090 for ii = 1 to 4
|
||||||
|
9100 if instr(lig$(ii),"T") > 0 then nt = nt + 1
|
||||||
|
9110 next ii
|
||||||
|
9120 REM sum [18O]
|
||||||
|
9130 n18o = 0
|
||||||
|
9140 for ii = 1 to 4
|
||||||
|
9150 if instr(lig$(ii),"[18O]") > 0 then n18o = n18o + 1
|
||||||
|
9160 next ii
|
||||||
|
9170 REM sum [13C]
|
||||||
|
9180 n13C = 0
|
||||||
|
9190 for ii = 1 to 4
|
||||||
|
9200 if instr(lig$(ii),"[13C]") > 0 then n13C = n13C + 1
|
||||||
|
9210 next ii
|
||||||
|
9220 REM sum [14C]
|
||||||
|
9230 n14C = 0
|
||||||
|
9240 for ii = 1 to 4
|
||||||
|
9250 if instr(lig$(ii),"[14C]") > 0 then n14C = n14C + 1
|
||||||
|
9260 next ii
|
||||||
|
9270 REM sum [34S]
|
||||||
|
9280 n34s = 0
|
||||||
|
9290 for ii = 1 to 4
|
||||||
|
9300 if instr(lig$(ii),"[34S]") > 0 then n34s = n34s + 1
|
||||||
|
9310 next ii
|
||||||
|
9320 printit = 1
|
||||||
|
9330 if (nd > 2) then printit = 0
|
||||||
|
9340 if (nt > 1) then printit = 0
|
||||||
|
9350 if (n18o > 2) then printit = 0
|
||||||
|
9360 if (n13c > 2) then printit = 0
|
||||||
|
9370 if (n14c > 1) then printit = 0
|
||||||
|
9380 if (n34S > 2) then printit = 0
|
||||||
|
9390 if (printit = 1) then eqns = eqns + 1
|
||||||
|
9400 total_eqns = total_eqns + 1
|
||||||
|
9410 return
|
||||||
|
|
||||||
|
|
||||||
|
10080 data "OH","OD","OT","[18O]H","[18O]D","[18O]T"
|
||||||
|
20080 data "HS","DS","TS","H[34S]","D[34S]","T[34S]"
|
||||||
135
database/isotopes/basic/iso4.bas
Normal file
135
database/isotopes/basic/iso4.bas
Normal file
@ -0,0 +1,135 @@
|
|||||||
|
10 base_species$ = "Fe(OH)4-"
|
||||||
|
20 base_species_charge$ = "-"
|
||||||
|
30 base_ligand$ = "OH-"
|
||||||
|
40 prefix$ = "Fe"
|
||||||
|
50 ligand_charge$ = "-"
|
||||||
|
60 n1 = 6
|
||||||
|
70 dim ligand$(n1)
|
||||||
|
80 data "OH","OD","OT","[18O]H","[18O]D","[18O]T"
|
||||||
|
90 restore 80
|
||||||
|
100 for i = 1 to n1
|
||||||
|
110 read ligand$(i)
|
||||||
|
120 next i
|
||||||
|
200 for i = 1 to n1
|
||||||
|
210 for j = i to n1
|
||||||
|
220 for k = j to n1
|
||||||
|
230 for l = k to n1
|
||||||
|
240 if (i = j) and (j = k) and (k = l) then gosub 1000
|
||||||
|
250 if (i = j) and (j = k) and not (k = l) then gosub 2000
|
||||||
|
260 if (i = j) and not (j = k) and (k = l) then gosub 3000
|
||||||
|
270 if (i = j) and not (j = k) and not (k = l) then gosub 4000
|
||||||
|
280 if not (i = j) and (j = k) and (k = l) then gosub 5000
|
||||||
|
290 if not (i = j) and (j = k) and not (k = l) then gosub 6000
|
||||||
|
300 if not (i = j) and not (j = k) and (k = l) then gosub 7000
|
||||||
|
310 if not (i = j) and not (j = k) and not (k = l) then gosub 8000
|
||||||
|
320 next l
|
||||||
|
330 next k
|
||||||
|
340 next j
|
||||||
|
350 next i
|
||||||
|
360 end
|
||||||
|
|
||||||
|
1000 REM equation for different
|
||||||
|
1010 lhs$ = base_species$
|
||||||
|
1020 lhs$ = lhs$ + " + 4" + ligand$(i) + ligand_charge$
|
||||||
|
1060 rhs$ = prefix$
|
||||||
|
1070 rhs$ = rhs$ + "(" + ligand$(i) + ")4"
|
||||||
|
1110 rhs$ = rhs$ + base_species_charge$
|
||||||
|
1120 rhs$ = rhs$ + " + 4" + base_ligand$
|
||||||
|
1130 print lhs$ + " = " + rhs$
|
||||||
|
1140 return
|
||||||
|
|
||||||
|
2000 REM equation for different
|
||||||
|
2010 lhs$ = base_species$
|
||||||
|
2020 lhs$ = lhs$ + " + 3" + ligand$(i) + ligand_charge$
|
||||||
|
2040 lhs$ = lhs$ + " + " + ligand$(l) + ligand_charge$
|
||||||
|
2060 rhs$ = prefix$
|
||||||
|
2070 rhs$ = rhs$ + "(" + ligand$(i) + ")3"
|
||||||
|
2090 rhs$ = rhs$ + ligand$(l)
|
||||||
|
2110 rhs$ = rhs$ + base_species_charge$
|
||||||
|
2120 rhs$ = rhs$ + " + 4" + base_ligand$
|
||||||
|
2130 print lhs$ + " = " + rhs$
|
||||||
|
2140 return
|
||||||
|
|
||||||
|
3000 REM equation for different
|
||||||
|
3010 lhs$ = base_species$
|
||||||
|
3020 lhs$ = lhs$ + " + 2" + ligand$(i) + ligand_charge$
|
||||||
|
3040 lhs$ = lhs$ + " + 2" + ligand$(k) + ligand_charge$
|
||||||
|
3060 rhs$ = prefix$
|
||||||
|
3070 rhs$ = rhs$ + "(" + ligand$(i) + ")2"
|
||||||
|
3090 rhs$ = rhs$ + "(" + ligand$(k) + ")2"
|
||||||
|
3110 rhs$ = rhs$ + base_species_charge$
|
||||||
|
3120 rhs$ = rhs$ + " + 4" + base_ligand$
|
||||||
|
3130 print lhs$ + " = " + rhs$
|
||||||
|
3140 return
|
||||||
|
|
||||||
|
4000 REM equation for different
|
||||||
|
4010 lhs$ = base_species$
|
||||||
|
4020 lhs$ = lhs$ + " + 2" + ligand$(i) + ligand_charge$
|
||||||
|
4040 lhs$ = lhs$ + " + " + ligand$(k) + ligand_charge$
|
||||||
|
4050 lhs$ = lhs$ + " + " + ligand$(l) + ligand_charge$
|
||||||
|
4060 rhs$ = prefix$
|
||||||
|
4070 rhs$ = rhs$ + "(" + ligand$(i) + ")2"
|
||||||
|
4090 rhs$ = rhs$ + ligand$(k)
|
||||||
|
4100 rhs$ = rhs$ + ligand$(l)
|
||||||
|
4110 rhs$ = rhs$ + base_species_charge$
|
||||||
|
4120 rhs$ = rhs$ + " + 4" + base_ligand$
|
||||||
|
4130 print lhs$ + " = " + rhs$
|
||||||
|
4140 return
|
||||||
|
|
||||||
|
5000 REM equation for different
|
||||||
|
5010 lhs$ = base_species$
|
||||||
|
5020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$
|
||||||
|
5030 lhs$ = lhs$ + " + 3" + ligand$(j) + ligand_charge$
|
||||||
|
5060 rhs$ = prefix$
|
||||||
|
5070 rhs$ = rhs$ + ligand$(i)
|
||||||
|
5080 rhs$ = rhs$ + "(" + ligand$(j) + ")3"
|
||||||
|
5110 rhs$ = rhs$ + base_species_charge$
|
||||||
|
5120 rhs$ = rhs$ + " + 4" + base_ligand$
|
||||||
|
5130 print lhs$ + " = " + rhs$
|
||||||
|
5140 return
|
||||||
|
|
||||||
|
6000 REM equation for different
|
||||||
|
6010 lhs$ = base_species$
|
||||||
|
6020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$
|
||||||
|
6030 lhs$ = lhs$ + " + 2" + ligand$(j) + ligand_charge$
|
||||||
|
6050 lhs$ = lhs$ + " + " + ligand$(l) + ligand_charge$
|
||||||
|
6060 rhs$ = prefix$
|
||||||
|
6070 rhs$ = rhs$ + ligand$(i)
|
||||||
|
6080 rhs$ = rhs$ + "(" + ligand$(j) + ")2"
|
||||||
|
6100 rhs$ = rhs$ + ligand$(l)
|
||||||
|
6110 rhs$ = rhs$ + base_species_charge$
|
||||||
|
6120 rhs$ = rhs$ + " + 4" + base_ligand$
|
||||||
|
6130 print lhs$ + " = " + rhs$
|
||||||
|
6140 return
|
||||||
|
|
||||||
|
7000 REM equation for different
|
||||||
|
7010 lhs$ = base_species$
|
||||||
|
7020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$
|
||||||
|
7030 lhs$ = lhs$ + " + " + ligand$(j) + ligand_charge$
|
||||||
|
7040 lhs$ = lhs$ + " + 2" + ligand$(k) + ligand_charge$
|
||||||
|
7060 rhs$ = prefix$
|
||||||
|
7070 rhs$ = rhs$ + ligand$(i)
|
||||||
|
7080 rhs$ = rhs$ + ligand$(j)
|
||||||
|
7100 rhs$ = rhs$ + "(" + ligand$(k) + ")2"
|
||||||
|
7110 rhs$ = rhs$ + base_species_charge$
|
||||||
|
7120 rhs$ = rhs$ + " + 4" + base_ligand$
|
||||||
|
7130 print lhs$ + " = " + rhs$
|
||||||
|
7140 return
|
||||||
|
|
||||||
|
8000 REM equation for different
|
||||||
|
8010 lhs$ = base_species$
|
||||||
|
8020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$
|
||||||
|
8030 lhs$ = lhs$ + " + " + ligand$(j) + ligand_charge$
|
||||||
|
8040 lhs$ = lhs$ + " + " + ligand$(k) + ligand_charge$
|
||||||
|
8050 lhs$ = lhs$ + " + " + ligand$(l) + ligand_charge$
|
||||||
|
8060 rhs$ = prefix$
|
||||||
|
8070 rhs$ = rhs$ + ligand$(i)
|
||||||
|
8080 rhs$ = rhs$ + ligand$(j)
|
||||||
|
8090 rhs$ = rhs$ + ligand$(k)
|
||||||
|
8100 rhs$ = rhs$ + ligand$(l)
|
||||||
|
8110 rhs$ = rhs$ + base_species_charge$
|
||||||
|
8120 rhs$ = rhs$ + " + 4" + base_ligand$
|
||||||
|
8130 print lhs$ + " = " + rhs$
|
||||||
|
8140 return
|
||||||
|
|
||||||
|
|
||||||
91
database/isotopes/basic/iso4revised.bas
Normal file
91
database/isotopes/basic/iso4revised.bas
Normal file
@ -0,0 +1,91 @@
|
|||||||
|
10 base_species$ = "Al(OH)4-"
|
||||||
|
20 base_species_charge$ = "-"
|
||||||
|
30 base_ligand$ = "OH-"
|
||||||
|
40 ligand_charge$ = "-"
|
||||||
|
50 prefix$ = "Al"
|
||||||
|
60 n1 = 6
|
||||||
|
70 dim ligand$(n1), lig$(4)
|
||||||
|
80 data "OH","OD","OT","[18O]H","[18O]D","[18O]T"
|
||||||
|
90 restore 80
|
||||||
|
100 for i = 1 to n1
|
||||||
|
110 read ligand$(i)
|
||||||
|
120 next i
|
||||||
|
180 total_eqns = 0
|
||||||
|
190 eqns = 0
|
||||||
|
200 for i = 1 to n1
|
||||||
|
210 for j = 1 to n1
|
||||||
|
220 for k = 1 to n1
|
||||||
|
230 for l = 1 to n1
|
||||||
|
250 gosub 8000
|
||||||
|
320 next l
|
||||||
|
330 next k
|
||||||
|
340 next j
|
||||||
|
350 next i
|
||||||
|
360 print eqns, total_eqns
|
||||||
|
370 end
|
||||||
|
|
||||||
|
8000 REM equation for different
|
||||||
|
8010 lhs$ = base_species$
|
||||||
|
8020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$
|
||||||
|
8030 lhs$ = lhs$ + " + " + ligand$(j) + ligand_charge$
|
||||||
|
8040 lhs$ = lhs$ + " + " + ligand$(k) + ligand_charge$
|
||||||
|
8050 lhs$ = lhs$ + " + " + ligand$(l) + ligand_charge$
|
||||||
|
8060 rhs$ = prefix$
|
||||||
|
8070 rhs$ = rhs$ + ligand$(i)
|
||||||
|
8080 rhs$ = rhs$ + ligand$(j)
|
||||||
|
8090 rhs$ = rhs$ + ligand$(k)
|
||||||
|
8100 rhs$ = rhs$ + ligand$(l)
|
||||||
|
8110 rhs$ = rhs$ + base_species_charge$
|
||||||
|
8120 rhs$ = rhs$ + " + 4" + base_ligand$
|
||||||
|
8130 lig$(1) = ligand$(i)
|
||||||
|
8140 lig$(2) = ligand$(j)
|
||||||
|
8150 lig$(3) = ligand$(k)
|
||||||
|
8160 lig$(4) = ligand$(l)
|
||||||
|
8170 gosub 9000
|
||||||
|
8180 if (printit = 1) then print lhs$ + " = " + rhs$
|
||||||
|
8190 REM if (printit = 0) then print "# " + lhs$ + " = " + rhs$
|
||||||
|
8200 return
|
||||||
|
|
||||||
|
9000 REM Sum minor isotopes
|
||||||
|
9020 REM sum D
|
||||||
|
9030 nd = 0
|
||||||
|
9040 for ii = 1 to 4
|
||||||
|
9050 if instr(lig$(ii),"D") > 0 then nd = nd + 1
|
||||||
|
9060 next ii
|
||||||
|
9070 REM sum T
|
||||||
|
9080 nt = 0
|
||||||
|
9090 for ii = 1 to 4
|
||||||
|
9100 if instr(lig$(ii),"T") > 0 then nt = nt + 1
|
||||||
|
9110 next ii
|
||||||
|
9120 REM sum [18O]
|
||||||
|
9130 n18o = 0
|
||||||
|
9140 for ii = 1 to 4
|
||||||
|
9150 if instr(lig$(ii),"[18O]") > 0 then n18o = n18o + 1
|
||||||
|
9160 next ii
|
||||||
|
9170 REM sum [13C]
|
||||||
|
9180 n13C = 0
|
||||||
|
9190 for ii = 1 to 4
|
||||||
|
9200 if instr(lig$(ii),"[13C]") > 0 then n13C = n13C + 1
|
||||||
|
9210 next ii
|
||||||
|
9220 REM sum [14C]
|
||||||
|
9230 n14C = 0
|
||||||
|
9240 for ii = 1 to 4
|
||||||
|
9250 if instr(lig$(ii),"[14C]") > 0 then n14C = n14C + 1
|
||||||
|
9260 next ii
|
||||||
|
9270 REM sum [34S]
|
||||||
|
9280 n34s = 0
|
||||||
|
9290 for ii = 1 to 4
|
||||||
|
9300 if instr(lig$(ii),"[34S]") > 0 then n34s = n34s + 1
|
||||||
|
9310 next ii
|
||||||
|
9320 printit = 1
|
||||||
|
9330 if (nd > 2) then printit = 0
|
||||||
|
9340 if (nt > 1) then printit = 0
|
||||||
|
9350 if (n18o > 2) then printit = 0
|
||||||
|
9360 if (n13c > 2) then printit = 0
|
||||||
|
9370 if (n14c > 1) then printit = 0
|
||||||
|
9380 if (n34S > 2) then printit = 0
|
||||||
|
9390 if (printit = 1) then eqns = eqns + 1
|
||||||
|
9400 total_eqns = total_eqns + 1
|
||||||
|
9410 return
|
||||||
|
|
||||||
|
|
||||||
7227
database/isotopes/newiso.dat
Normal file
7227
database/isotopes/newiso.dat
Normal file
File diff suppressed because it is too large
Load Diff
3741
database/isotopes/oldiso.dat
Normal file
3741
database/isotopes/oldiso.dat
Normal file
File diff suppressed because it is too large
Load Diff
22834
database/llnl-organics/llnl_organics.dat
Normal file
22834
database/llnl-organics/llnl_organics.dat
Normal file
File diff suppressed because it is too large
Load Diff
19306
database/llnl.dat
Normal file
19306
database/llnl.dat
Normal file
File diff suppressed because it is too large
Load Diff
5650
database/minteq.dat
Normal file
5650
database/minteq.dat
Normal file
File diff suppressed because it is too large
Load Diff
13208
database/minteq.v4.dat
Normal file
13208
database/minteq.v4.dat
Normal file
File diff suppressed because it is too large
Load Diff
1831
database/phreeqc.dat
Normal file
1831
database/phreeqc.dat
Normal file
File diff suppressed because it is too large
Load Diff
980
database/pitzer.dat
Normal file
980
database/pitzer.dat
Normal file
@ -0,0 +1,980 @@
|
|||||||
|
# Pitzer.DAT for calculating pressure dependence of reactions
|
||||||
|
# and temperature dependence to 200 °C. With
|
||||||
|
# molal volumina of aqueous species and of minerals, and
|
||||||
|
# critical temperatures and pressures of gases used in Peng-Robinson's EOS.
|
||||||
|
# Details are given at the end of this file.
|
||||||
|
SOLUTION_MASTER_SPECIES
|
||||||
|
Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05
|
||||||
|
B B(OH)3 0 B 10.81
|
||||||
|
Ba Ba+2 0 Ba 137.33
|
||||||
|
Br Br- 0 Br 79.904
|
||||||
|
C CO3-2 2 HCO3 12.0111
|
||||||
|
C(4) CO3-2 2 HCO3 12.0111
|
||||||
|
Ca Ca+2 0 Ca 40.08
|
||||||
|
Cl Cl- 0 Cl 35.453
|
||||||
|
E e- 0 0.0 0.0
|
||||||
|
Fe Fe+2 0 Fe 55.847
|
||||||
|
H H+ -1 H 1.008
|
||||||
|
H(1) H+ -1 0.0
|
||||||
|
K K+ 0 K 39.0983
|
||||||
|
Li Li+ 0 Li 6.941
|
||||||
|
Mg Mg+2 0 Mg 24.305
|
||||||
|
Mn Mn+2 0 Mn 54.938
|
||||||
|
Na Na+ 0 Na 22.9898
|
||||||
|
O H2O 0 O 16.00
|
||||||
|
O(-2) H2O 0 0.0
|
||||||
|
S SO4-2 0 SO4 32.064
|
||||||
|
S(6) SO4-2 0 SO4
|
||||||
|
Si H4SiO4 0 SiO2 28.0843
|
||||||
|
Sr Sr+2 0 Sr 87.62
|
||||||
|
# redox-uncoupled gases
|
||||||
|
Hdg Hdg 0 Hdg 2.016 # H2 gas
|
||||||
|
Oxg Oxg 0 Oxg 32 # Oxygen gas
|
||||||
|
Mtg Mtg 0.0 Mtg 16.032 # CH4 gas
|
||||||
|
Sg H2Sg 1.0 H2Sg 34.08
|
||||||
|
Ntg Ntg 0 Ntg 28.0134 # N2 gas
|
||||||
|
|
||||||
|
SOLUTION_SPECIES
|
||||||
|
H+ = H+
|
||||||
|
-dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 4.
|
||||||
|
# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos)
|
||||||
|
# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
|
||||||
|
e- = e-
|
||||||
|
H2O = H2O
|
||||||
|
Li+ = Li+
|
||||||
|
-dw 1.03e-9 80
|
||||||
|
-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
|
||||||
|
Na+ = Na+
|
||||||
|
-dw 1.33e-9 122 1.52 3.70
|
||||||
|
-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1
|
||||||
|
# for calculating densities (rho) when I > 3...
|
||||||
|
# -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45
|
||||||
|
K+ = K+
|
||||||
|
-dw 1.96e-9 395 2.5 21
|
||||||
|
-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.70 0 1 # ref. 1
|
||||||
|
Mg+2 = Mg+2
|
||||||
|
-dw 0.705e-9 111 2.4 13.7
|
||||||
|
-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1
|
||||||
|
Ca+2 = Ca+2
|
||||||
|
-dw 0.793e-9 97 3.4 24.6
|
||||||
|
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1
|
||||||
|
Sr+2 = Sr+2
|
||||||
|
-dw 0.794e-9 161
|
||||||
|
-Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1
|
||||||
|
Ba+2 = Ba+2
|
||||||
|
-dw 0.848e-9 46
|
||||||
|
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1
|
||||||
|
Mn+2 = Mn+2
|
||||||
|
-dw 0.688e-9
|
||||||
|
-Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
|
||||||
|
Fe+2 = Fe+2
|
||||||
|
-dw 0.719e-9
|
||||||
|
-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1
|
||||||
|
Cl- = Cl-
|
||||||
|
-dw 2.03e-9 194 1.6 6.9
|
||||||
|
-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1
|
||||||
|
CO3-2 = CO3-2
|
||||||
|
-dw 0.955e-9 0 1.12 2.84
|
||||||
|
-Vm 4.91 0 0 -5.41 4.76 0 0.386 89.7 -1.57e-2 1 # ref. 1
|
||||||
|
SO4-2 = SO4-2
|
||||||
|
-dw 1.07e-9 34 4.46 25.9
|
||||||
|
-Vm -7.77 43.17 141.1 -42.45 3.794 0 4.97 26.5 -5.77e-2 0.45 # ref. 1
|
||||||
|
B(OH)3 = B(OH)3
|
||||||
|
-dw 1.1e-9
|
||||||
|
-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
|
||||||
|
Br- = Br-
|
||||||
|
-dw 2.01e-9 258
|
||||||
|
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2
|
||||||
|
H4SiO4 = H4SiO4
|
||||||
|
-dw 1.10e-9
|
||||||
|
-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1
|
||||||
|
# redox-uncoupled gases
|
||||||
|
Hdg = Hdg # H2
|
||||||
|
-dw 5.13e-9
|
||||||
|
-Vm 6.52 0.78 0.12 # supcrt
|
||||||
|
Oxg = Oxg # O2
|
||||||
|
-dw 2.35e-9
|
||||||
|
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
|
||||||
|
Mtg = Mtg # CH4
|
||||||
|
-dw 1.85e-9
|
||||||
|
-Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
|
||||||
|
Ntg = Ntg # N2
|
||||||
|
-dw 1.96e-9
|
||||||
|
-Vm 7 # Pray et al., 1952, IEC 44. 1146
|
||||||
|
H2Sg = H2Sg # H2S
|
||||||
|
-dw 2.1e-9
|
||||||
|
-Vm 7.81 2.96 -0.46 # supcrt
|
||||||
|
# aqueous species
|
||||||
|
H2O = OH- + H+
|
||||||
|
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
||||||
|
-dw 5.27e-9 548 0.52 1e-10
|
||||||
|
-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
|
||||||
|
CO3-2 + H+ = HCO3-
|
||||||
|
log_k 10.3393
|
||||||
|
delta_h -3.561 kcal
|
||||||
|
-analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9
|
||||||
|
-dw 1.18e-9 0 1.43 1e-10
|
||||||
|
-Vm 8.54 0 -11.7 0 1.6 0 0 116 0 1 # ref. 1
|
||||||
|
CO3-2 + 2 H+ = CO2 + H2O
|
||||||
|
log_k 16.6767
|
||||||
|
delta_h -5.738 kcal
|
||||||
|
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
|
||||||
|
-dw 1.92e-9
|
||||||
|
-Vm 7.29 0.92 2.07 -1.23 -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171
|
||||||
|
SO4-2 + H+ = HSO4-
|
||||||
|
log_k 1.979
|
||||||
|
delta_h 4.91 kcal
|
||||||
|
-analytic -5.3585 0.0183412 557.2461
|
||||||
|
-dw 1.33e-9
|
||||||
|
-Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1
|
||||||
|
H2Sg = HSg- + H+
|
||||||
|
log_k -6.994
|
||||||
|
delta_h 5.30 kcal
|
||||||
|
-analytical 11.17 -0.02386 -3279.0
|
||||||
|
-dw 1.73e-9
|
||||||
|
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
|
||||||
|
B(OH)3 + H2O = B(OH)4- + H+
|
||||||
|
log_k -9.239
|
||||||
|
delta_h 0 kcal
|
||||||
|
3B(OH)3 = B3O3(OH)4- + 2H2O + H+
|
||||||
|
log_k -7.528
|
||||||
|
delta_h 0 kcal
|
||||||
|
4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+
|
||||||
|
log_k -16.134
|
||||||
|
delta_h 0 kcal
|
||||||
|
Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+
|
||||||
|
log_k -7.589
|
||||||
|
delta_h 0 kcal
|
||||||
|
Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+
|
||||||
|
log_k -7.840
|
||||||
|
delta_h 0 kcal
|
||||||
|
# Ca+2 + CO3-2 = CaCO3
|
||||||
|
# log_k 3.151
|
||||||
|
# delta_h 3.547 kcal
|
||||||
|
# -analytic -1228.806 -0.299440 35512.75 485.818
|
||||||
|
# -dw 4.46e-10 # complexes: calc'd with the Pikal formula
|
||||||
|
# -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt
|
||||||
|
Mg+2 + H2O = MgOH+ + H+
|
||||||
|
log_k -11.809
|
||||||
|
delta_h 15.419 kcal
|
||||||
|
Mg+2 + CO3-2 = MgCO3
|
||||||
|
log_k 2.928
|
||||||
|
delta_h 2.535 kcal
|
||||||
|
-analytic -32.225 0.0 1093.486 12.72433
|
||||||
|
-dw 4.21e-10
|
||||||
|
-Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt
|
||||||
|
H4SiO4 = H3SiO4- + H+
|
||||||
|
-log_k -9.83; -delta_h 6.12 kcal
|
||||||
|
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0
|
||||||
|
-Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1
|
||||||
|
H4SiO4 = H2SiO4-2 + 2 H+
|
||||||
|
-log_k -23.0; -delta_h 17.6 kcal
|
||||||
|
-analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0
|
||||||
|
|
||||||
|
PHASES
|
||||||
|
Akermanite
|
||||||
|
Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat
|
||||||
|
log_k 45.23
|
||||||
|
-delta_H -289 kJ/mol
|
||||||
|
Vm 92.6
|
||||||
|
Anhydrite
|
||||||
|
CaSO4 = Ca+2 + SO4-2
|
||||||
|
log_k -4.362
|
||||||
|
-analytical_expression 5.009 -2.21e-2 -796.4 # ref. 3
|
||||||
|
-Vm 46.1 # 136.14 / 2.95
|
||||||
|
Anthophyllite
|
||||||
|
Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat
|
||||||
|
log_k 66.80
|
||||||
|
-delta_H -483 kJ/mol
|
||||||
|
Vm 269
|
||||||
|
Antigorite
|
||||||
|
Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
|
||||||
|
log_k 477.19
|
||||||
|
-delta_H -3364 kJ/mol
|
||||||
|
Vm 1745
|
||||||
|
Aragonite
|
||||||
|
CaCO3 = CO3-2 + Ca+2
|
||||||
|
log_k -8.336
|
||||||
|
delta_h -2.589 kcal
|
||||||
|
-analytic -171.8607 -.077993 2903.293 71.595
|
||||||
|
-Vm 34.04
|
||||||
|
Arcanite
|
||||||
|
K2SO4 = SO4-2 + 2 K+
|
||||||
|
log_k -1.776; -delta_h 5 kcal
|
||||||
|
-analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3
|
||||||
|
# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
|
||||||
|
-Vm 65.5
|
||||||
|
Artinite
|
||||||
|
Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O # llnl.dat
|
||||||
|
log_k 19.66
|
||||||
|
-delta_H -130 kJ/mol
|
||||||
|
Vm 97.4
|
||||||
|
Barite
|
||||||
|
BaSO4 = Ba+2 + SO4-2
|
||||||
|
log_k -9.97; delta_h 6.35 kcal
|
||||||
|
-analytical_expression -282.43 -8.972e-2 5822 113.08 # ref. 3
|
||||||
|
-Vm 52.9
|
||||||
|
Bischofite
|
||||||
|
MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O
|
||||||
|
log_k 4.455
|
||||||
|
-analytical_expression 7.526 -1.114e-2 115.7 # ref. 3
|
||||||
|
Vm 127.1
|
||||||
|
Bloedite
|
||||||
|
Na2Mg(SO4)2:4H2O = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O
|
||||||
|
log_k -2.347
|
||||||
|
-delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
|
||||||
|
Vm 147
|
||||||
|
Brucite
|
||||||
|
Mg(OH)2 = Mg++ + 2 OH-
|
||||||
|
log_k -10.88
|
||||||
|
-delta_H 4.85 kcal/mol
|
||||||
|
Vm 24.6
|
||||||
|
Burkeite
|
||||||
|
Na6CO3(SO4)2 = CO3-2 + 2 SO4-- + 6 Na+
|
||||||
|
log_k -0.772
|
||||||
|
Vm 152
|
||||||
|
Calcite
|
||||||
|
CaCO3 = CO3-2 + Ca+2
|
||||||
|
log_k -8.406
|
||||||
|
delta_h -2.297 kcal
|
||||||
|
-analytic -237.04 -0.1077 0 102.25 6.79e5 # ref. 3 + data from Ellis, 1959, Plummer and Busenberg, 1982
|
||||||
|
-Vm 36.9
|
||||||
|
Carnallite
|
||||||
|
KMgCl3:6H2O = K+ + Mg+2 + 3Cl- + 6H2O
|
||||||
|
log_k 4.35; -delta_h 1.17
|
||||||
|
-analytical_expression 24.06 -3.11e-2 -3.09e3 # ref. 3
|
||||||
|
Vm 173.7
|
||||||
|
Celestite
|
||||||
|
SrSO4 = Sr+2 + SO4-2
|
||||||
|
log_k -6.630
|
||||||
|
-analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # ref. 3
|
||||||
|
-Vm 46.4
|
||||||
|
Chalcedony
|
||||||
|
SiO2 + 2 H2O = H4SiO4
|
||||||
|
-log_k -3.55; -delta_h 4.720 kcal
|
||||||
|
-Vm 23.1
|
||||||
|
Chrysotile
|
||||||
|
Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat
|
||||||
|
-log_k 32.2
|
||||||
|
-delta_h -46.800 kcal
|
||||||
|
-analytic 13.248 0.0 10217.1 -6.1894
|
||||||
|
-Vm 110
|
||||||
|
Diopside
|
||||||
|
CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat
|
||||||
|
log_k 20.96
|
||||||
|
-delta_H -134 kJ/mol
|
||||||
|
Vm 67.2
|
||||||
|
Dolomite
|
||||||
|
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
|
||||||
|
log_k -17.083
|
||||||
|
delta_h -9.436 kcal
|
||||||
|
-Vm 64.5
|
||||||
|
Enstatite
|
||||||
|
MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat
|
||||||
|
log_k 11.33
|
||||||
|
-delta_H -83 kJ/mol
|
||||||
|
Vm 31.3
|
||||||
|
Epsomite
|
||||||
|
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
||||||
|
log_k -1.881
|
||||||
|
-analytical_expression 4.479 -6.99e-3 -1.265e3 # ref. 3
|
||||||
|
Vm 147
|
||||||
|
Forsterite
|
||||||
|
Mg2SiO4 + 4 H+ = H4SiO4 + 2 Mg+2 # llnl.dat
|
||||||
|
log_k 27.86
|
||||||
|
-delta_H -206 kJ/mol
|
||||||
|
Vm 43.7
|
||||||
|
Gaylussite
|
||||||
|
CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O
|
||||||
|
log_k -9.421
|
||||||
|
Glaserite
|
||||||
|
NaK3(SO4)2 = Na+ + 3K+ + 2SO4-2
|
||||||
|
log_k -3.803; -delta_h 25
|
||||||
|
-Vm 123
|
||||||
|
Glauberite
|
||||||
|
Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2
|
||||||
|
log_k -5.31
|
||||||
|
-analytical_expression 218.142 0 -9285 -77.735 # ref. 3
|
||||||
|
Vm 100.4
|
||||||
|
Goergeyite
|
||||||
|
K2Ca5(SO4)6H2O = 2K+ + 5Ca+2 + 6SO4-2 + H2O
|
||||||
|
log_k -29.5
|
||||||
|
-analytical_expression 1056.787 0 -52300 -368.06 # ref. 3
|
||||||
|
-Vm 295.9
|
||||||
|
Gypsum
|
||||||
|
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
||||||
|
-log_k -4.58; -delta_h -0.109 kcal
|
||||||
|
-analytical_expression 82.381 0 -3804.5 -29.9952 # ref. 3
|
||||||
|
-Vm 73.9
|
||||||
|
Halite
|
||||||
|
NaCl = Cl- + Na+
|
||||||
|
log_k 1.570
|
||||||
|
-analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3
|
||||||
|
-Vm 27.1
|
||||||
|
Hexahydrite
|
||||||
|
MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
|
||||||
|
log_k -1.635
|
||||||
|
-analytical_expression -0.733 -2.80e-3 -8.57e-3 # ref. 3
|
||||||
|
Vm 132
|
||||||
|
Huntite
|
||||||
|
CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat
|
||||||
|
log_k 10.30
|
||||||
|
-analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2
|
||||||
|
Vm 130.8
|
||||||
|
Kainite
|
||||||
|
KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O
|
||||||
|
log_k -0.193
|
||||||
|
Kalicinite
|
||||||
|
KHCO3 = K+ + H+ + CO3-2
|
||||||
|
log_k -9.94 # Harvie et al., 1984
|
||||||
|
Kieserite
|
||||||
|
MgSO4:H2O = Mg+2 + SO4-2 + H2O
|
||||||
|
log_k -0.123
|
||||||
|
-analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3
|
||||||
|
Vm 53.8
|
||||||
|
Labile_S
|
||||||
|
Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O
|
||||||
|
log_k -5.672
|
||||||
|
Leonhardite
|
||||||
|
MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O
|
||||||
|
log_k -0.887
|
||||||
|
Leonite
|
||||||
|
K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
|
||||||
|
log_k -3.979
|
||||||
|
Magnesite
|
||||||
|
MgCO3 = CO3-2 + Mg+2
|
||||||
|
log_k -7.834
|
||||||
|
delta_h -6.169
|
||||||
|
Vm 28.3
|
||||||
|
MgCl2_2H2O
|
||||||
|
MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O
|
||||||
|
-analytical_expression -10.273 0 7.403e3 # ref. 3
|
||||||
|
MgCl2_4H2O
|
||||||
|
MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O
|
||||||
|
-analytical_expression 12.98 -2.013e-2 # ref. 3
|
||||||
|
Mirabilite
|
||||||
|
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
||||||
|
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
|
||||||
|
Vm 216
|
||||||
|
Misenite
|
||||||
|
K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+
|
||||||
|
log_k -10.806
|
||||||
|
Nahcolite
|
||||||
|
NaHCO3 = CO3-2 + H+ + Na+
|
||||||
|
log_k -10.742
|
||||||
|
Vm 38.0
|
||||||
|
Natron
|
||||||
|
Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O
|
||||||
|
log_k -0.825
|
||||||
|
Nesquehonite
|
||||||
|
MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O
|
||||||
|
log_k -5.167
|
||||||
|
Pentahydrite
|
||||||
|
MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O
|
||||||
|
log_k -1.285
|
||||||
|
Pirssonite
|
||||||
|
Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O
|
||||||
|
log_k -9.234
|
||||||
|
Polyhalite
|
||||||
|
K2MgCa2(SO4)4:2H2O = 2K+ + Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O
|
||||||
|
log_k -13.744
|
||||||
|
Vm 218
|
||||||
|
Portlandite
|
||||||
|
Ca(OH)2 = Ca+2 + 2 OH-
|
||||||
|
log_k -5.190
|
||||||
|
Quartz
|
||||||
|
SiO2 + 2 H2O = H4SiO4
|
||||||
|
-log_k -3.98; -delta_h 5.990 kcal
|
||||||
|
-Vm 22.67
|
||||||
|
Schoenite
|
||||||
|
K2Mg(SO4)2:6H2O = 2K+ + Mg+2 + 2 SO4-2 + 6H2O
|
||||||
|
log_k -4.328
|
||||||
|
Sepiolite(d)
|
||||||
|
Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
|
||||||
|
-log_k 18.66
|
||||||
|
-Vm 162
|
||||||
|
Sepiolite
|
||||||
|
Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
|
||||||
|
-log_k 15.760
|
||||||
|
-delta_h -10.700 kcal
|
||||||
|
-Vm 154
|
||||||
|
SiO2(a)
|
||||||
|
SiO2 + 2 H2O = H4SiO4
|
||||||
|
-log_k -2.71; -delta_h 3.340 kcal
|
||||||
|
-analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3
|
||||||
|
-Vm 25.7
|
||||||
|
Sylvite
|
||||||
|
KCl = K+ + Cl-
|
||||||
|
log_k 0.90; -delta_h 8
|
||||||
|
-analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3
|
||||||
|
Vm 37.5
|
||||||
|
Syngenite
|
||||||
|
K2Ca(SO4)2:H2O = 2K+ + Ca+2 + 2SO4-2 + H2O
|
||||||
|
log_k -6.43; -delta_h -32.65 # ref. 3
|
||||||
|
-Vm 127.3
|
||||||
|
Talc
|
||||||
|
Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 # phreeqc.dat
|
||||||
|
-log_k 21.399
|
||||||
|
-delta_h -46.352 kcal
|
||||||
|
-Vm 140
|
||||||
|
Thenardite
|
||||||
|
Na2SO4 = 2 Na+ + SO4-2
|
||||||
|
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
|
||||||
|
-Vm 52.9
|
||||||
|
Trona
|
||||||
|
Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2CO3-2 + 2H2O
|
||||||
|
log_k -11.384
|
||||||
|
Vm 106
|
||||||
|
Borax
|
||||||
|
Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O
|
||||||
|
log_k 12.464
|
||||||
|
Vm 223
|
||||||
|
Boric_acid,s
|
||||||
|
B(OH)3 = B(OH)3
|
||||||
|
log_k -0.030
|
||||||
|
KB5O8:4H2O
|
||||||
|
KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+
|
||||||
|
log_k 4.671
|
||||||
|
K2B4O7:4H2O
|
||||||
|
K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+
|
||||||
|
log_k 13.906
|
||||||
|
NaBO2:4H2O
|
||||||
|
NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O
|
||||||
|
log_k 9.568
|
||||||
|
NaB5O8:5H2O
|
||||||
|
NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+
|
||||||
|
log_k 5.895
|
||||||
|
Teepleite
|
||||||
|
Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O
|
||||||
|
log_k 10.840
|
||||||
|
CO2(g)
|
||||||
|
CO2 = CO2
|
||||||
|
log_k -1.468
|
||||||
|
delta_h -4.776 kcal
|
||||||
|
-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
|
||||||
|
-T_c 304.2 # critical T, K
|
||||||
|
-P_c 72.80 # critical P, atm
|
||||||
|
-Omega 0.225 # acentric factor
|
||||||
|
H2O(g)
|
||||||
|
H2O = H2O
|
||||||
|
log_k 1.506; delta_h -44.03 kJ
|
||||||
|
-T_c 647.3 # critical T, K
|
||||||
|
-P_c 217.60 # critical P, atm
|
||||||
|
-Omega 0.344 # acentric factor
|
||||||
|
-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
|
||||||
|
# redox-uncoupled gases
|
||||||
|
Oxg(g)
|
||||||
|
Oxg = Oxg
|
||||||
|
-analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005
|
||||||
|
T_c 154.6 ; -P_c 49.80 ; -Omega 0.021
|
||||||
|
Hdg(g)
|
||||||
|
Hdg = Hdg
|
||||||
|
-analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005
|
||||||
|
-T_c 33.2 ; -P_c 12.80 ; -Omega -0.225
|
||||||
|
Ntg(g)
|
||||||
|
Ntg = Ntg
|
||||||
|
-analytic -58.453 1.81800E-03 3199 17.909 -27460
|
||||||
|
T_c 126.2 ; -P_c 33.50 ; -Omega 0.039
|
||||||
|
Mtg(g)
|
||||||
|
Mtg = Mtg
|
||||||
|
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
|
||||||
|
T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
|
||||||
|
H2Sg(g)
|
||||||
|
H2Sg = H+ + HSg-
|
||||||
|
-analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001
|
||||||
|
T_c 373.2 ; -P_c 88.20 ; -Omega 0.1
|
||||||
|
PITZER
|
||||||
|
-B0
|
||||||
|
B(OH)4- K+ 0.035
|
||||||
|
B(OH)4- Na+ -0.0427
|
||||||
|
B3O3(OH)4- K+ -0.13
|
||||||
|
B3O3(OH)4- Na+ -0.056
|
||||||
|
B4O5(OH)4-2 K+ -0.022
|
||||||
|
B4O5(OH)4-2 Na+ -0.11
|
||||||
|
Ba+2 Br- 0.31455 0 0 -0.33825E-3
|
||||||
|
Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3
|
||||||
|
Ba+2 OH- 0.17175
|
||||||
|
Br- H+ 0.1960 0 0 -2.049E-4
|
||||||
|
Br- K+ 0.0569 0 0 7.39E-4
|
||||||
|
Br- Li+ 0.1748 0 0 -1.819E-4
|
||||||
|
Br- Mg+2 0.4327 0 0 -5.625E-5
|
||||||
|
Br- Na+ 0.0973 0 0 7.692E-4
|
||||||
|
Br- Sr+2 0.331125 0 0 -0.32775E-3
|
||||||
|
Ca+2 Br- 0.3816 0 0 -5.2275E-4
|
||||||
|
Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3
|
||||||
|
Ca+2 HCO3- 0.4
|
||||||
|
Ca+2 HSO4- 0.2145
|
||||||
|
Ca+2 OH- -0.1747
|
||||||
|
Ca+2 SO4-2 0 # ref. 3
|
||||||
|
CaB(OH)4+ Cl- 0.12
|
||||||
|
Cl- Fe+2 0.335925
|
||||||
|
Cl- H+ 0.1775 0 0 -3.081E-4
|
||||||
|
Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3
|
||||||
|
Cl- Li+ 0.1494 0 0 -1.685E-4
|
||||||
|
Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3
|
||||||
|
Cl- MgB(OH)4+ 0.16
|
||||||
|
Cl- MgOH+ -0.1
|
||||||
|
Cl- Mn+2 0.327225
|
||||||
|
Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3
|
||||||
|
Cl- Sr+2 0.2858 0 0 0.717E-3
|
||||||
|
CO3-2 K+ 0.1488 0 0 1.788E-3
|
||||||
|
CO3-2 Na+ 0.0399 0 0 1.79E-3
|
||||||
|
Fe+2 HSO4- 0.4273
|
||||||
|
Fe+2 SO4-2 0.2568
|
||||||
|
H+ HSO4- 0.2065
|
||||||
|
H+ SO4-2 0.0298
|
||||||
|
HCO3- K+ 0.0296 0 0 0.996E-3
|
||||||
|
HCO3- Mg+2 0.329
|
||||||
|
HCO3- Na+ -0.018 # ref. 3 + new -analytic for calcite
|
||||||
|
HCO3- Sr+2 0.12
|
||||||
|
HSO4- K+ -0.0003
|
||||||
|
HSO4- Mg+2 0.4746
|
||||||
|
HSO4- Na+ 0.0454
|
||||||
|
K+ OH- 0.1298
|
||||||
|
K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3
|
||||||
|
Li+ OH- 0.015
|
||||||
|
Li+ SO4-2 0.136275 0 0 0.5055E-3
|
||||||
|
Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3
|
||||||
|
Mn+2 SO4-2 0.2065
|
||||||
|
Na+ OH- 0.0864 0 0 7.00E-4
|
||||||
|
Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3
|
||||||
|
SO4-2 Sr+2 0.200 0 0 -2.9E-3
|
||||||
|
-B1
|
||||||
|
B(OH)4- K+ 0.14
|
||||||
|
B(OH)4- Na+ 0.089
|
||||||
|
B3O3(OH)4- Na+ -0.910
|
||||||
|
B4O5(OH)4-2 Na+ -0.40
|
||||||
|
Ba+2 Br- 1.56975 0 0 6.78E-3
|
||||||
|
Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3
|
||||||
|
Ba+2 OH- 1.2
|
||||||
|
Br- H+ 0.3564 0 0 4.467E-4
|
||||||
|
Br- K+ 0.2212 0 0 17.40E-4
|
||||||
|
Br- Li+ 0.2547 0 0 6.636E-4
|
||||||
|
Br- Mg+2 1.753 0 0 3.8625E-3
|
||||||
|
Br- Na+ 0.2791 0 0 10.79E-4
|
||||||
|
Br- Sr+2 1.7115 0 0 6.5325E-3
|
||||||
|
Ca+2 Br- 1.613 0 0 6.0375E-3
|
||||||
|
Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3
|
||||||
|
Ca+2 HCO3- 2.977 # ref. 3 + new -analytic for calcite
|
||||||
|
Ca+2 HSO4- 2.53
|
||||||
|
Ca+2 OH- -0.2303
|
||||||
|
Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3
|
||||||
|
Cl- Fe+2 1.53225
|
||||||
|
Cl- H+ 0.2945 0 0 1.419E-4
|
||||||
|
Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3
|
||||||
|
Cl- Li+ 0.3074 0 0 5.366E-4
|
||||||
|
Cl- Mg+2 1.65 0 0 -1.09e-2 2.60e-5 # ref. 3
|
||||||
|
Cl- MgOH+ 1.658
|
||||||
|
Cl- Mn+2 1.55025
|
||||||
|
Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3
|
||||||
|
Cl- Sr+2 1.667 0 0 2.8425E-3
|
||||||
|
CO3-2 K+ 1.43 0 0 2.051E-3
|
||||||
|
CO3-2 Na+ 1.389 0 0 2.05E-3
|
||||||
|
Fe+2 HSO4- 3.48
|
||||||
|
Fe+2 SO4-2 3.063
|
||||||
|
H+ HSO4- 0.5556
|
||||||
|
HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3
|
||||||
|
HCO3- Mg+2 0.6072
|
||||||
|
HCO3- Na+ 0 # ref. 3 + new -analytic for calcite
|
||||||
|
HSO4- K+ 0.1735
|
||||||
|
HSO4- Mg+2 1.729
|
||||||
|
HSO4- Na+ 0.398
|
||||||
|
K+ OH- 0.32
|
||||||
|
K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3
|
||||||
|
Li+ OH- 0.14
|
||||||
|
Li+ SO4-2 1.2705 0 0 1.41E-3
|
||||||
|
Mg+2 SO4-2 3.367 -5.78e3 0 -1.48e-1 1.576e-4 # ref. 3
|
||||||
|
Mn+2 SO4-2 2.9511
|
||||||
|
Na+ OH- 0.253 0 0 1.34E-4
|
||||||
|
Na+ SO4-2 0.956 2.663e3 0 1.158e-2 0 -3.194e5 # ref. 3
|
||||||
|
SO4-2 Sr+2 3.1973 0 0 27e-3
|
||||||
|
-B2
|
||||||
|
Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3
|
||||||
|
Ca+2 OH- -5.72
|
||||||
|
Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3
|
||||||
|
Fe+2 SO4-2 -42.0
|
||||||
|
HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 + new -analytic for calcite
|
||||||
|
Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3
|
||||||
|
Mn+2 SO4-2 -40.0
|
||||||
|
SO4-2 Sr+2 -54.24 0 0 -0.42
|
||||||
|
-C0
|
||||||
|
B(OH)4- Na+ 0.0114
|
||||||
|
Ba+2 Br- -0.0159576
|
||||||
|
Ba+2 Cl- -0.143 -114.5 # ref. 3
|
||||||
|
Br- Ca+2 -0.00257
|
||||||
|
Br- H+ 0.00827 0 0 -5.685E-5
|
||||||
|
Br- K+ -0.00180 0 0 -7.004E-5
|
||||||
|
Br- Li+ 0.0053 0 0 -2.813E-5
|
||||||
|
Br- Mg+2 0.00312
|
||||||
|
Br- Na+ 0.00116 0 0 -9.30E-5
|
||||||
|
Br- Sr+2 0.00122506
|
||||||
|
Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3
|
||||||
|
Ca+2 SO4-2 0.114 # ref. 3
|
||||||
|
Cl- Fe+2 -0.00860725
|
||||||
|
Cl- H+ 0.0008 0 0 6.213E-5
|
||||||
|
Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3
|
||||||
|
Cl- Li+ 0.00359 0 0 -4.520E-5
|
||||||
|
Cl- Mg+2 0.00651 0 0 -2.50e-4 2.418e-7 # ref. 3
|
||||||
|
Cl- Mn+2 -0.0204972
|
||||||
|
Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3
|
||||||
|
Cl- Sr+2 -0.00130
|
||||||
|
CO3-2 K+ -0.0015
|
||||||
|
CO3-2 Na+ 0.0044
|
||||||
|
Fe+2 SO4-2 0.0209
|
||||||
|
H+ SO4-2 0.0438
|
||||||
|
HCO3- K+ -0.008
|
||||||
|
K+ OH- 0.0041
|
||||||
|
K+ SO4-2 8.18e-3 -625 -3.30 4.06e-3 # ref. 3
|
||||||
|
Li+ SO4-2 -0.00399338 0 0 -2.33345e-4
|
||||||
|
Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3
|
||||||
|
Mn+2 SO4-2 0.01636
|
||||||
|
Na+ OH- 0.0044 0 0 -18.94E-5
|
||||||
|
Na+ SO4-2 3.418e-3 -384 0 -8.451e-4 0 5.177e4 # ref. 3
|
||||||
|
-THETA
|
||||||
|
B(OH)4- Cl- -0.065
|
||||||
|
B(OH)4- SO4-2 -0.012
|
||||||
|
B3O3(OH)4- Cl- 0.12
|
||||||
|
B3O3(OH)4- HCO3- -0.10
|
||||||
|
B3O3(OH)4- SO4-2 0.10
|
||||||
|
B4O5(OH)4-2 Cl- 0.074
|
||||||
|
B4O5(OH)4-2 HCO3- -0.087
|
||||||
|
B4O5(OH)4-2 SO4-2 0.12
|
||||||
|
Ba+2 Na+ 0.07 # ref. 3
|
||||||
|
Br- OH- -0.065
|
||||||
|
Ca+2 H+ 0.092
|
||||||
|
Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3
|
||||||
|
Ca+2 Mg+2 0.007
|
||||||
|
Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3
|
||||||
|
Cl- CO3-2 -0.02
|
||||||
|
Cl- HCO3- 0.03
|
||||||
|
Cl- HSO4- -0.006
|
||||||
|
Cl- OH- -0.05
|
||||||
|
Cl- SO4-2 0.03 # ref. 3
|
||||||
|
CO3-2 OH- 0.1
|
||||||
|
CO3-2 SO4-2 0.02
|
||||||
|
H+ K+ 0.005
|
||||||
|
H+ Mg+2 0.1
|
||||||
|
H+ Na+ 0.036
|
||||||
|
HCO3- CO3-2 -0.04
|
||||||
|
HCO3- SO4-2 0.01
|
||||||
|
K+ Na+ -0.012
|
||||||
|
Mg+2 Na+ 0.07
|
||||||
|
Na+ Sr+2 0.051
|
||||||
|
OH- SO4-2 -0.013
|
||||||
|
-LAMDA
|
||||||
|
B(OH)3 Cl- 0.091
|
||||||
|
B(OH)3 K+ -0.14
|
||||||
|
B(OH)3 Na+ -0.097
|
||||||
|
B(OH)3 SO4-2 0.018
|
||||||
|
B3O3(OH)4- B(OH)3 -0.20
|
||||||
|
Ca+2 CO2 0.183
|
||||||
|
Ca+2 H4SiO4 0.238 # ref. 3
|
||||||
|
Cl- CO2 -0.005
|
||||||
|
CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C
|
||||||
|
CO2 HSO4- -0.003
|
||||||
|
CO2 K+ 0.051
|
||||||
|
CO2 Mg+2 0.183
|
||||||
|
CO2 Na+ 0.085
|
||||||
|
CO2 SO4-2 0.075 # Rumpf and Maurer, 1993.
|
||||||
|
H4SiO4 K+ 0.0298 # ref. 3
|
||||||
|
H4SiO4 Li+ 0.143 # ref. 3
|
||||||
|
H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3
|
||||||
|
H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3
|
||||||
|
H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3
|
||||||
|
-ZETA
|
||||||
|
B(OH)3 Cl- H+ -0.0102
|
||||||
|
B(OH)3 Na+ SO4-2 0.046
|
||||||
|
Cl- H4SiO4 K+ -0.0153 # ref. 3
|
||||||
|
Cl- H4SiO4 Li+ -0.0196 # ref. 3
|
||||||
|
CO2 Na+ SO4-2 -0.015
|
||||||
|
-PSI
|
||||||
|
B(OH)4- Cl- Na+ -0.0073
|
||||||
|
B3O3(OH)4- Cl- Na+ -0.024
|
||||||
|
B4O5(OH)4-2 Cl- Na+ 0.026
|
||||||
|
Br- K+ Na+ -0.0022
|
||||||
|
Br- K+ OH- -0.014
|
||||||
|
Br- Na+ H+ -0.012
|
||||||
|
Br- Na+ OH- -0.018
|
||||||
|
Ca+2 Cl- H+ -0.015
|
||||||
|
Ca+2 Cl- K+ -0.025
|
||||||
|
Ca+2 Cl- Mg+2 -0.012
|
||||||
|
Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3
|
||||||
|
Ca+2 Cl- OH- -0.025
|
||||||
|
Ca+2 Cl- SO4-2 -0.122 0 0 -1.21e-3 # ref. 3
|
||||||
|
Ca+2 K+ SO4-2 -0.0365 # ref. 3
|
||||||
|
Ca+2 Mg+2 SO4-2 0.024
|
||||||
|
Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3
|
||||||
|
Cl- Br- K+ 0
|
||||||
|
Cl- CO3-2 K+ 0.004
|
||||||
|
Cl- CO3-2 Na+ 0.0085
|
||||||
|
Cl- H+ K+ -0.011
|
||||||
|
Cl- H+ Mg+2 -0.011
|
||||||
|
Cl- H+ Na+ -0.004
|
||||||
|
Cl- HCO3- Mg+2 -0.096
|
||||||
|
Cl- HCO3- Na+ 0 # ref. 3 + new -analytic for calcite
|
||||||
|
Cl- HSO4- H+ 0.013
|
||||||
|
Cl- HSO4- Na+ -0.006
|
||||||
|
Cl- K+ Mg+2 -0.022 -14.27 # ref. 3
|
||||||
|
Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3
|
||||||
|
Cl- K+ OH- -0.006
|
||||||
|
Cl- K+ SO4-2 -1e-3 # ref. 3
|
||||||
|
Cl- Mg+2 MgOH+ 0.028
|
||||||
|
Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3
|
||||||
|
Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3
|
||||||
|
Cl- Na+ OH- -0.006
|
||||||
|
Cl- Na+ SO4-2 0 # ref. 3
|
||||||
|
Cl- Na+ Sr+2 -0.0021
|
||||||
|
CO3-2 HCO3- K+ 0.012
|
||||||
|
CO3-2 HCO3- Na+ 0.002
|
||||||
|
CO3-2 K+ Na+ 0.003
|
||||||
|
CO3-2 K+ OH- -0.01
|
||||||
|
CO3-2 K+ SO4-2 -0.009
|
||||||
|
CO3-2 Na+ OH- -0.017
|
||||||
|
CO3-2 Na+ SO4-2 -0.005
|
||||||
|
H+ HSO4- K+ -0.0265
|
||||||
|
H+ HSO4- Mg+2 -0.0178
|
||||||
|
H+ HSO4- Na+ -0.0129
|
||||||
|
H+ K+ Br- -0.021
|
||||||
|
H+ K+ SO4-2 0.197
|
||||||
|
HCO3- K+ Na+ -0.003
|
||||||
|
HCO3- Mg+2 SO4-2 -0.161
|
||||||
|
HCO3- Na+ SO4-2 -0.005
|
||||||
|
HSO4- K+ SO4-2 -0.0677
|
||||||
|
HSO4- Mg+2 SO4-2 -0.0425
|
||||||
|
HSO4- Na+ SO4-2 -0.0094
|
||||||
|
K+ Mg+2 SO4-2 -0.048
|
||||||
|
K+ Na+ SO4-2 -0.010
|
||||||
|
K+ OH- SO4-2 -0.050
|
||||||
|
Mg+2 Na+ SO4-2 -0.015
|
||||||
|
Na+ OH- SO4-2 -0.009
|
||||||
|
EXCHANGE_MASTER_SPECIES
|
||||||
|
X X-
|
||||||
|
EXCHANGE_SPECIES
|
||||||
|
X- = X-
|
||||||
|
log_k 0.0
|
||||||
|
|
||||||
|
Na+ + X- = NaX
|
||||||
|
log_k 0.0
|
||||||
|
|
||||||
|
K+ + X- = KX
|
||||||
|
log_k 0.7
|
||||||
|
delta_h -4.3 # Jardine & Sparks, 1984
|
||||||
|
|
||||||
|
Li+ + X- = LiX
|
||||||
|
log_k -0.08
|
||||||
|
delta_h 1.4 # Merriam & Thomas, 1956
|
||||||
|
|
||||||
|
Ca+2 + 2X- = CaX2
|
||||||
|
log_k 0.8
|
||||||
|
delta_h 7.2 # Van Bladel & Gheyl, 1980
|
||||||
|
|
||||||
|
Mg+2 + 2X- = MgX2
|
||||||
|
log_k 0.6
|
||||||
|
delta_h 7.4 # Laudelout et al., 1968
|
||||||
|
|
||||||
|
Sr+2 + 2X- = SrX2
|
||||||
|
log_k 0.91
|
||||||
|
delta_h 5.5 # Laudelout et al., 1968
|
||||||
|
|
||||||
|
Ba+2 + 2X- = BaX2
|
||||||
|
log_k 0.91
|
||||||
|
delta_h 4.5 # Laudelout et al., 1968
|
||||||
|
|
||||||
|
Mn+2 + 2X- = MnX2
|
||||||
|
log_k 0.52
|
||||||
|
|
||||||
|
Fe+2 + 2X- = FeX2
|
||||||
|
log_k 0.44
|
||||||
|
|
||||||
|
SURFACE_MASTER_SPECIES
|
||||||
|
Hfo_s Hfo_sOH
|
||||||
|
Hfo_w Hfo_wOH
|
||||||
|
SURFACE_SPECIES
|
||||||
|
# All surface data from
|
||||||
|
# Dzombak and Morel, 1990
|
||||||
|
#
|
||||||
|
#
|
||||||
|
# Acid-base data from table 5.7
|
||||||
|
#
|
||||||
|
# strong binding site--Hfo_s,
|
||||||
|
|
||||||
|
Hfo_sOH = Hfo_sOH
|
||||||
|
log_k 0.0
|
||||||
|
|
||||||
|
Hfo_sOH + H+ = Hfo_sOH2+
|
||||||
|
log_k 7.29 # = pKa1,int
|
||||||
|
|
||||||
|
Hfo_sOH = Hfo_sO- + H+
|
||||||
|
log_k -8.93 # = -pKa2,int
|
||||||
|
|
||||||
|
# weak binding site--Hfo_w
|
||||||
|
|
||||||
|
Hfo_wOH = Hfo_wOH
|
||||||
|
log_k 0.0
|
||||||
|
|
||||||
|
Hfo_wOH + H+ = Hfo_wOH2+
|
||||||
|
log_k 7.29 # = pKa1,int
|
||||||
|
|
||||||
|
Hfo_wOH = Hfo_wO- + H+
|
||||||
|
log_k -8.93 # = -pKa2,int
|
||||||
|
|
||||||
|
###############################################
|
||||||
|
# CATIONS #
|
||||||
|
###############################################
|
||||||
|
#
|
||||||
|
# Cations from table 10.1 or 10.5
|
||||||
|
#
|
||||||
|
# Calcium
|
||||||
|
Hfo_sOH + Ca+2 = Hfo_sOHCa+2
|
||||||
|
log_k 4.97
|
||||||
|
|
||||||
|
Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
|
||||||
|
log_k -5.85
|
||||||
|
# Strontium
|
||||||
|
Hfo_sOH + Sr+2 = Hfo_sOHSr+2
|
||||||
|
log_k 5.01
|
||||||
|
|
||||||
|
Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
|
||||||
|
log_k -6.58
|
||||||
|
|
||||||
|
Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
|
||||||
|
log_k -17.60
|
||||||
|
# Barium
|
||||||
|
Hfo_sOH + Ba+2 = Hfo_sOHBa+2
|
||||||
|
log_k 5.46
|
||||||
|
|
||||||
|
Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
|
||||||
|
log_k -7.2 # table 10.5
|
||||||
|
#
|
||||||
|
# Derived constants table 10.5
|
||||||
|
#
|
||||||
|
# Magnesium
|
||||||
|
Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
|
||||||
|
log_k -4.6
|
||||||
|
# Manganese
|
||||||
|
Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
|
||||||
|
log_k -0.4 # table 10.5
|
||||||
|
|
||||||
|
Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
|
||||||
|
log_k -3.5 # table 10.5
|
||||||
|
# Iron
|
||||||
|
# Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
|
||||||
|
# log_k 0.7 # LFER using table 10.5
|
||||||
|
|
||||||
|
# Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
|
||||||
|
# log_k -2.5 # LFER using table 10.5
|
||||||
|
|
||||||
|
# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm.
|
||||||
|
Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
|
||||||
|
log_k -0.95
|
||||||
|
# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
|
||||||
|
Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
|
||||||
|
log_k -2.98
|
||||||
|
|
||||||
|
Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
|
||||||
|
log_k -11.55
|
||||||
|
|
||||||
|
###############################################
|
||||||
|
# ANIONS #
|
||||||
|
###############################################
|
||||||
|
#
|
||||||
|
# Anions from table 10.6
|
||||||
|
#
|
||||||
|
#
|
||||||
|
# Anions from table 10.7
|
||||||
|
#
|
||||||
|
# Borate
|
||||||
|
Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O
|
||||||
|
log_k 0.62
|
||||||
|
#
|
||||||
|
# Anions from table 10.8
|
||||||
|
#
|
||||||
|
# Sulfate
|
||||||
|
Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
|
||||||
|
log_k 7.78
|
||||||
|
|
||||||
|
Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
|
||||||
|
log_k 0.79
|
||||||
|
#
|
||||||
|
# Carbonate: Van Geen et al., 1994 reoptimized for HFO
|
||||||
|
# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
|
||||||
|
#
|
||||||
|
Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
|
||||||
|
log_k 12.56
|
||||||
|
|
||||||
|
Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
|
||||||
|
log_k 20.62
|
||||||
|
|
||||||
|
|
||||||
|
END
|
||||||
|
MEAN GAM
|
||||||
|
CaCl2
|
||||||
|
CaSO4
|
||||||
|
CaCO3
|
||||||
|
Ca(OH)2
|
||||||
|
MgCl2
|
||||||
|
MgSO4
|
||||||
|
MgCO3
|
||||||
|
Mg(OH)2
|
||||||
|
NaCl
|
||||||
|
Na2SO4
|
||||||
|
NaHCO3
|
||||||
|
Na2CO3
|
||||||
|
NaOH
|
||||||
|
KCl
|
||||||
|
K2SO4
|
||||||
|
KHCO3
|
||||||
|
K2CO3
|
||||||
|
KOH
|
||||||
|
HCl
|
||||||
|
H2SO4
|
||||||
|
HBr
|
||||||
|
|
||||||
|
END
|
||||||
|
|
||||||
|
# For the reaction aA + bB = cC + dD,
|
||||||
|
# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
|
||||||
|
# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
|
||||||
|
# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
|
||||||
|
# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
|
||||||
|
# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
|
||||||
|
# hard-coded in calc_PR():
|
||||||
|
# kij CH4 CO2 H2S N2
|
||||||
|
# H2O 0.49 0.19 0.19 0.49
|
||||||
|
# =============================================================================================
|
||||||
|
# The molar volumes of solids are entered with
|
||||||
|
# -Vm vm cm3/mol
|
||||||
|
# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
|
||||||
|
# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
|
||||||
|
# Deer, Howie and Zussman, The rock-forming minerals, Longman.
|
||||||
|
# --------------------
|
||||||
|
# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
|
||||||
|
# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
|
||||||
|
# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
|
||||||
|
# The volume (cm3/mol) is
|
||||||
|
# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) +
|
||||||
|
# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
|
||||||
|
# + z^2 / 2 * Av * f(I^0.5)
|
||||||
|
# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
|
||||||
|
# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
|
||||||
|
# 41.84 transforms cal/bar/mol into cm3/mol.
|
||||||
|
# pb is pressure in bar.
|
||||||
|
# W * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation,
|
||||||
|
# W is fitted on measured solution densities.
|
||||||
|
# z is charge of the solute species.
|
||||||
|
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
|
||||||
|
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
|
||||||
|
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
||||||
|
# a0 = -gamma x for cations, = 0 for anions.
|
||||||
|
# For details, consult ref. 1.
|
||||||
|
#
|
||||||
|
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
|
||||||
|
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
|
||||||
|
# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62–71.
|
||||||
|
# http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files
|
||||||
|
# for the high P,T Pitzer model and improvements for Calcite.
|
||||||
|
# ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
|
||||||
|
#
|
||||||
|
# =============================================================================================
|
||||||
|
# It remains the responsibility of the user to check the calculated results, for example with
|
||||||
|
# measured solubilities as a function of (P, T).
|
||||||
25
database/redox/Acetate-Goethite.pqi
Normal file
25
database/redox/Acetate-Goethite.pqi
Normal file
@ -0,0 +1,25 @@
|
|||||||
|
DATABASE C:\Programs\phreeqc-trunk\database\redox\redox.dat
|
||||||
|
SOLUTION_MASTER_SPECIES
|
||||||
|
Acetate HAcetate 0.0 Acetate 59.
|
||||||
|
SOLUTION_SPECIES
|
||||||
|
HAcetate = HAcetate
|
||||||
|
log_k 0
|
||||||
|
HAcetate = Acetate- + H+
|
||||||
|
log_k -4.7572
|
||||||
|
|
||||||
|
SOLUTION 1 Goethite reduction by organic matter
|
||||||
|
pH 7
|
||||||
|
Na 1 charge
|
||||||
|
Acetate 2
|
||||||
|
Amm 1
|
||||||
|
EQUILIBRIUM_PHASES 1
|
||||||
|
redoxGoethite 0 0.05
|
||||||
|
REACTION 1
|
||||||
|
Acetate -1.0
|
||||||
|
CH3COO 0.7
|
||||||
|
Ferric -5.6
|
||||||
|
Ferrous 5.6
|
||||||
|
CH3COO 0.3
|
||||||
|
C5H7O2Amm -0.12
|
||||||
|
0.1 mmol
|
||||||
|
END
|
||||||
1037
database/redox/redox.dat
Normal file
1037
database/redox/redox.dat
Normal file
File diff suppressed because it is too large
Load Diff
15343
database/sit.dat
Normal file
15343
database/sit.dat
Normal file
File diff suppressed because it is too large
Load Diff
4026
database/wateq4f.dat
Normal file
4026
database/wateq4f.dat
Normal file
File diff suppressed because it is too large
Load Diff
Loading…
x
Reference in New Issue
Block a user