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coping current database directory to phreeqc3
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6501 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
Scott R Charlton
commit
7e2201e213
461
EPRI/cdmusic_hiemstra.dat
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461
EPRI/cdmusic_hiemstra.dat
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cdmusic_hiemstra.dat
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# Original design by David Parkhurst, USGS, Sept 2006
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# Additions by David Kinniburgh
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# 19 February 2010
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|
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# This database is a temporary database until such time that a critically-assessed database is compiled.
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||||
# 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)
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||||
# 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)
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||||
# 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)
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||||
# WRH2008b: Weng LP, van Riemsdijk WH, Hiemstra T. Envtl Sci Technol 42, 8747-8752 (2008)
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||||
|
||||
# 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-
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||||
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
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||||
-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
EPRI/epri_cdmusic.dat
Normal file
12987
EPRI/epri_cdmusic.dat
Normal file
File diff suppressed because it is too large
Load Diff
14398
SIT/ThermoChimie7d_sit_JUNE_2011.dat
Normal file
14398
SIT/ThermoChimie7d_sit_JUNE_2011.dat
Normal file
File diff suppressed because it is too large
Load Diff
14101
SIT/ThermoSIT.dat
Normal file
14101
SIT/ThermoSIT.dat
Normal file
File diff suppressed because it is too large
Load Diff
BIN
SIT/sit-phreeqc.doc
Normal file
BIN
SIT/sit-phreeqc.doc
Normal file
Binary file not shown.
14230
SIT/sit-total.txt
Normal file
14230
SIT/sit-total.txt
Normal file
File diff suppressed because it is too large
Load Diff
21
isotopes/basic/iso.bas
Normal file
21
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
isotopes/basic/iso1.bas
Normal file
25
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
isotopes/basic/iso1revised.bas
Normal file
77
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
isotopes/basic/iso2.bas
Normal file
31
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
isotopes/basic/iso2revised.bas
Normal file
86
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
isotopes/basic/iso3.bas
Normal file
44
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
isotopes/basic/iso3revised.bas
Normal file
91
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
isotopes/basic/iso4.bas
Normal file
135
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
isotopes/basic/iso4revised.bas
Normal file
91
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
isotopes/newiso.dat
Normal file
7227
isotopes/newiso.dat
Normal file
File diff suppressed because it is too large
Load Diff
3741
isotopes/oldiso.dat
Normal file
3741
isotopes/oldiso.dat
Normal file
File diff suppressed because it is too large
Load Diff
22834
llnl-organics/llnl_organics.dat
Normal file
22834
llnl-organics/llnl_organics.dat
Normal file
File diff suppressed because it is too large
Load Diff
5650
minteq.dat
Normal file
5650
minteq.dat
Normal file
File diff suppressed because it is too large
Load Diff
13208
minteq.v4.dat
Normal file
13208
minteq.v4.dat
Normal file
File diff suppressed because it is too large
Load Diff
1692
phreeqc.dat
Normal file
1692
phreeqc.dat
Normal file
File diff suppressed because it is too large
Load Diff
907
pitzer.dat
Normal file
907
pitzer.dat
Normal file
@ -0,0 +1,907 @@
|
||||
# Pitzer.DAT for calculating pressure dependence of reactions, 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
|
||||
H H+ -1. H 1.008
|
||||
H(1) H+ -1. 0.0
|
||||
Hdg Hdg 0 Hdg 2.016 # H2 gas
|
||||
E e- 0.0 0.0 0.0
|
||||
O H2O 0.0 O 16.00
|
||||
O(-2) H2O 0.0 0.0
|
||||
Oxg Oxg 0 Oxg 32 # Oxygen gas
|
||||
Ca Ca+2 0.0 Ca 40.08
|
||||
Mg Mg+2 0.0 Mg 24.305
|
||||
Na Na+ 0.0 Na 22.9898
|
||||
K K+ 0.0 K 39.0983
|
||||
Fe Fe+2 0.0 Fe 55.847
|
||||
Mn Mn+2 0.0 Mn 54.938
|
||||
Ba Ba+2 0.0 Ba 137.33
|
||||
Sr Sr+2 0.0 Sr 87.62
|
||||
Cl Cl- 0.0 Cl 35.453
|
||||
C CO3-2 2.0 HCO3 12.0111
|
||||
C(4) CO3-2 2.0 HCO3 12.0111
|
||||
Mtg Mtg 0.0 Mtg 16.032 # CH4 gas
|
||||
Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05
|
||||
S SO4-2 0.0 SO4 32.064
|
||||
S(6) SO4-2 0.0 SO4
|
||||
Sg H2Sg 1.0 H2Sg 34.08 # H2S gas
|
||||
Ntg Ntg 0 Ntg 28.0134 # N2 gas
|
||||
B B(OH)3 0.0 B 10.81
|
||||
Li Li+ 0.0 Li 6.941
|
||||
Br Br- 0.0 Br 79.904
|
||||
SOLUTION_SPECIES
|
||||
|
||||
H+ = H+
|
||||
log_k 0.000
|
||||
-dw 9.31e-9
|
||||
e- = e-
|
||||
log_k 0.000
|
||||
H2O = H2O
|
||||
log_k 0.000
|
||||
Ca+2 = Ca+2
|
||||
log_k 0.000
|
||||
-dw 0.793e-9
|
||||
-Vm -17.95 -0.033 6.23e-4 -0.473 4.72e-2 -5.77e-4 -1e-3 4.2 # CaCl2.xls, Laliberte, 2009, 0-127 oC. Gypsum/Anhydrite solubility 0-170 oC, 1-1000 atm.
|
||||
Mg+2 = Mg+2
|
||||
log_k 0.000
|
||||
-dw 0.705e-9
|
||||
-Vm -21.1 -2.41e-2 -1.06e-5 -0.242 3.39e-2 -4.52e-4 -1e-3 4.3 # MgCl2.xls, Laliberte, 0-100 oC
|
||||
Na+ = Na+
|
||||
log_k 0.000
|
||||
-dw 1.33e-9
|
||||
-Vm -2.15 0.0193 2.23e-4 6.2e-3 0.015 -2.74e-4 -0.9e-3 0.35 # NaCl.xls, Laliberte, 2009. Halite solubility
|
||||
K+ = K+
|
||||
log_k 0.000
|
||||
-dw 1.96e-9
|
||||
-Vm 8.14 2.55e-2 2.17e-6 0.168 6.13e-3 -1.66e-4 -1e-3 0.184 # (corrected) KCl.xls, Laliberte, 2009. 0-125 oC.
|
||||
Fe+2 = Fe+2
|
||||
log_k 0.000
|
||||
-dw 0.719e-9
|
||||
-Vm -23.0 0.04 -8e-4 # Millero, 2001, App 14.
|
||||
Mn+2 = Mn+2
|
||||
log_k 0.000
|
||||
-dw 0.688e-9
|
||||
-Vm -17 0.02 -8e-4 # Millero, 2001, App 14.
|
||||
Ba+2 = Ba+2
|
||||
log_k 0.000
|
||||
-dw 0.848e-9
|
||||
-Vm -14 7.8e-3 5.2e-4 -5e-3 0.034 -5.7e-4 -10e-3 1.6 # 0-250 oC. BaCl2.xls, Laliberte, 2009. Barite solubility, Blount 1977, Lyashchenko and Churagulov, 1981. 0-250 oC, 1-500 atm.
|
||||
Sr+2 = Sr+2
|
||||
log_k 0.000
|
||||
-dw 0.794e-9
|
||||
-Vm -15.4 -0.168 23e-4 0.051 0.075 -9.2e-4 -10e-3 97 # SrCl2.xls, Laliberte, 2009. Celestite solubility, Howell et al., 1992, JCED 37, 464. 0-200 OC, 1-600 atm.
|
||||
Cl- = Cl-
|
||||
log_k 0.000
|
||||
-dw 2.03e-9
|
||||
-Vm 16.26 0.104 -1.25e-3 0.467 -0.027 2.95e-4 -1e-3 0.04 # 0-100 oC, HCl.xls, Laliberte, 2009. Halite solubility
|
||||
CO3-2 = CO3-2
|
||||
log_k 0.000
|
||||
-dw 0.955e-9
|
||||
-Vm -10.97 0.38 -3.9e-3 3.23 -0.14 1.12e-3 0 1e-3 # NaHCO3.xls, Na2CO3.xls, Laliberte + PHREEQC speciation
|
||||
SO4-2 = SO4-2
|
||||
log_k 0.000
|
||||
-dw 1.07e-9
|
||||
-Vm 9.55 0.297 -3e-3 2.06 -0.08 7.08e-4 -10e-3 0.017 # Na2SO4.xls, Laliberte, 2009; Phulela and Pitzer, 1986; Gypsum/Anhydrite solubility. 0-200 oC, 1-1000 atm.
|
||||
B(OH)3 = B(OH)3
|
||||
log_k 0.000
|
||||
-dw 1.1e-9
|
||||
-millero 36.56 0.130 -0.00081 # d, e and f not reported by Millero, 2000
|
||||
Li+ = Li+
|
||||
log_k 0.000
|
||||
-dw 1.03e-9
|
||||
-Vm -0.37 -0.029 4E-4 # Table 43.4
|
||||
Br- = Br-
|
||||
log_k 0.000
|
||||
-dw 2.01e-9
|
||||
-millero 22.98 0.0934 -0.000968 -1.675 0.05 -0.001105
|
||||
# redox-uncoupled gases
|
||||
Hdg = Hdg # H2
|
||||
-Vm 20
|
||||
Oxg = Oxg # O2
|
||||
-Vm 35
|
||||
Mtg = Mtg # CH4
|
||||
-Vm 33
|
||||
# -Vm 37.5 8.7e-3 4e-4 0 0 0 5.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125
|
||||
Ntg = Ntg # N2
|
||||
-Vm 30
|
||||
H2Sg = H2Sg # H2S
|
||||
-Vm 34 0.021 3e-4 0 0 0 2.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125
|
||||
# aqueous species
|
||||
H2O = OH- + H+
|
||||
log_k -13.998
|
||||
delta_h 13.345 kcal
|
||||
# -analytic -283.971 -0.05069842 13323.0 102.24447 -1119669.0
|
||||
-dw 5.27e-9
|
||||
-Vm -3.74 -0.02 -3.48E-4 0 0 0 -3.38E-3 # 0 - 200oC, 1 - 1000 atm, pKw(T, rho) from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15.
|
||||
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
|
||||
-Vm 20.4 0.235 -2.2e-3 4.34 -0.146 1.45e-3 -5e-3 5e-3 # NaHCO3.xls, Na2CO3.xls, Laliberte; 1-1400 atm, Read, 1975
|
||||
CO3-2 + 2 H+ = CO2 + H2O
|
||||
log_k 16.6767
|
||||
delta_h -5.738 kcal
|
||||
-analytic 464.1925 0.09344813 -26986.16 -165.75951 2248628.9
|
||||
-dw 1.92e-9
|
||||
-Vm 26.5 -0.066 0 0 0 0 -9.7E-03 # Data in Duan et al., 2006, MC 98, 131. 1-100 oC, 1-700 atm.
|
||||
|
||||
SO4-2 + H+ = HSO4-
|
||||
log_k 1.979
|
||||
delta_h 4.91 kcal
|
||||
-analytic -5.3585 0.0183412 557.2461
|
||||
-dw 1.33e-9
|
||||
H2Sg = HSg- + H+
|
||||
log_k -6.994
|
||||
delta_h 5.30 kcal
|
||||
-analytical 11.17 -0.02386 -3279.0
|
||||
-dw 2.1e-9
|
||||
-Vm 15 # H2S dissociation, delta_v = -15, Table 43.37.
|
||||
B(OH)3 + H2O = B(OH)4- + H+
|
||||
log_k -9.239
|
||||
delta_h 0 kcal
|
||||
-Vm 20
|
||||
|
||||
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 25 0 0 # 1 - 1000 atm, calcite dissolution, McDonald and North, 1974, Can. J. Chem. 52, 3181
|
||||
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 25 # by analogy with CaCO3
|
||||
|
||||
PHASES
|
||||
Anhydrite
|
||||
CaSO4 = Ca+2 + SO4-2
|
||||
log_k -4.362
|
||||
# -analytic 422.950 0.0 -18431. -147.708
|
||||
-analytic 87.46 0 -3137 -32.8 # 50 - 160oC, 1 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
|
||||
-Vm 46.1 # 136.14 / 2.95
|
||||
|
||||
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 = + 1.0000 SO4-- + 2.0000 K+
|
||||
log_k -1.776
|
||||
-analytic 2.823 0.0 -1371.2
|
||||
-Vm 65.5
|
||||
Bischofite
|
||||
MgCl2:6H2O = + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O
|
||||
log_k 4.455
|
||||
-analytic 3.524 0.0 277.6
|
||||
Vm 127.1
|
||||
Bloedite
|
||||
Na2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O
|
||||
log_k -2.347
|
||||
-delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
|
||||
Vm 147
|
||||
Brucite
|
||||
Mg(OH)2 = + 1.0000 Mg++ + 2.0000 OH-
|
||||
log_k -10.88
|
||||
-delta_H 4.85 kcal/mol
|
||||
# -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002
|
||||
# -Range: 0-300
|
||||
Vm 24.6
|
||||
Burkeite
|
||||
Na6CO3(SO4)2 = + 1.0000 CO3-2 + 2.0000 SO4-- + 6.0000 Na+
|
||||
log_k -0.772
|
||||
Vm 152
|
||||
Calcite
|
||||
CaCO3 = CO3-2 + Ca+2
|
||||
log_k -8.406
|
||||
delta_h -2.297 kcal
|
||||
-analytic -171.8329 -0.077993 2839.319 71.595
|
||||
-Vm 36.9
|
||||
Carnallite
|
||||
KMgCl3:6H2O = K+ + Mg++ + 3Cl- + 6H2O
|
||||
log_k 4.330
|
||||
Vm 173.7
|
||||
Celestite
|
||||
SrSO4 = Sr+2 + SO4-2
|
||||
log_k -6.630
|
||||
-analytic 35.3106 -0.00422837 0. -14.99586 -318312.
|
||||
-Vm 46.4
|
||||
Dolomite
|
||||
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
|
||||
log_k -17.083
|
||||
delta_h -9.436 kcal
|
||||
-Vm 64.5
|
||||
Epsomite
|
||||
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
||||
log_k -1.881
|
||||
-analytical 1.718 0.0 -1073.
|
||||
Vm 147
|
||||
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
|
||||
|
||||
Glauberite
|
||||
Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2
|
||||
log_k -5.245
|
||||
Vm 99
|
||||
Gypsum
|
||||
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
||||
log_k -4.581
|
||||
delta_h -0.109 kcal
|
||||
-analytic 90.318 0.0 -4213. -32.641
|
||||
-Vm 73.9
|
||||
Barite
|
||||
BaSO4 = Ba+2 + SO4-2
|
||||
log_k -9.97
|
||||
delta_h 6.35 kcal
|
||||
-analytic 136.035 0.0 -7680.41 -48.595
|
||||
-Vm 51.9
|
||||
Halite
|
||||
NaCl = Cl- + Na+
|
||||
log_k 1.570
|
||||
-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915.
|
||||
-Vm 27.1
|
||||
Hexahydrite
|
||||
MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
|
||||
log_k -1.635
|
||||
-analytic -62.666 0.0 1828. 22.187
|
||||
Vm 132
|
||||
Kainite
|
||||
KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O
|
||||
log_k -0.193
|
||||
|
||||
Kalicinite
|
||||
KHCO3 = K+ + H+ + CO3-2
|
||||
log_k -10.058
|
||||
|
||||
Kieserite
|
||||
MgSO4:H2O = Mg+2 + SO4-2 + H2O
|
||||
log_k -0.123
|
||||
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
|
||||
Mirabilite
|
||||
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
||||
log_k -1.214
|
||||
-analytic -3862.234 -1.19856 93713.54 1577.756 0.
|
||||
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
|
||||
|
||||
Natron
|
||||
Na2CO3:10H2O = CO3-2 + 2 Na+ + 10.0000 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
|
||||
|
||||
Schoenite
|
||||
K2Mg(SO4)2:6H2O = 2K+ + Mg+2 + 2 SO4-2 + 6H2O
|
||||
log_k -4.328
|
||||
|
||||
Sylvite
|
||||
KCl = K+ + Cl-
|
||||
log_k 0.900
|
||||
-analytic 3.984 0.0 -919.55
|
||||
Vm 37.5
|
||||
Syngenite
|
||||
K2Ca(SO4)2:H2O = 2K+ + Ca+2 + 2SO4-2 + H2O
|
||||
log_k -7.448
|
||||
|
||||
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 108.3865 0.01985076 -6919.53 -40.45154 669365.0
|
||||
-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 -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005
|
||||
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
|
||||
Na+ Cl- 0.0765 -777.03 -4.4706 0.008946 -3.3158E-6
|
||||
K+ Cl- 0.04835 0 0 5.794E-4
|
||||
Mg+2 Cl- 0.35235 0 0 -1.943E-4
|
||||
Ca+2 Cl- 0.3159 0 0 -1.725E-4
|
||||
MgOH+ Cl- -0.1
|
||||
H+ Cl- 0.1775 0 0 -3.081E-4
|
||||
Li+ Cl- 0.1494 0 0 -1.685E-4
|
||||
Sr+2 Cl- 0.2858 0 0 0.717E-3
|
||||
Fe+2 Cl- 0.335925
|
||||
Mn+2 Cl- 0.327225
|
||||
Ba+2 Cl- 0.2628 0 0 0.6405E-3
|
||||
CaB(OH)4+ Cl- 0.12
|
||||
MgB(OH)4+ Cl- 0.16
|
||||
Na+ Br- 0.0973 0 0 7.692E-4
|
||||
K+ Br- 0.0569 0 0 7.39E-4
|
||||
H+ Br- 0.1960 0 0 -2.049E-4
|
||||
Mg+2 Br- 0.4327 0 0 -5.625E-5
|
||||
Ca+2 Br- 0.3816 0 0 -5.2275E-4
|
||||
Li+ Br- 0.1748 0 0 -1.819E-4
|
||||
Sr+2 Br- 0.331125 0 0 -0.32775E-3
|
||||
Ba+2 Br- 0.31455 0 0 -0.33825E-3
|
||||
Na+ SO4-2 0.01958 0 0 2.367E-3
|
||||
K+ SO4-2 0.04995 0 0 1.44E-3
|
||||
Mg+2 SO4-2 0.221 0 0 -0.69E-3
|
||||
Ca+2 SO4-2 0.2
|
||||
H+ SO4-2 0.0298
|
||||
Li+ SO4-2 0.136275 0 0 0.5055E-3
|
||||
Sr+2 SO4-2 0.200 0 0 -2.9E-3
|
||||
Fe+2 SO4-2 0.2568
|
||||
Mn+2 SO4-2 0.2065
|
||||
Na+ HSO4- 0.0454
|
||||
K+ HSO4- -0.0003
|
||||
Mg+2 HSO4- 0.4746
|
||||
Ca+2 HSO4- 0.2145
|
||||
H+ HSO4- 0.2065
|
||||
Fe+2 HSO4- 0.4273
|
||||
Na+ OH- 0.0864 0 0 7.00E-4
|
||||
K+ OH- 0.1298
|
||||
Ca+2 OH- -0.1747
|
||||
Li+ OH- 0.015
|
||||
Ba+2 OH- 0.17175
|
||||
Na+ HCO3- 0.0277 0 0 1.00E-3
|
||||
K+ HCO3- 0.0296 0 0 0.996E-3
|
||||
Mg+2 HCO3- 0.329
|
||||
Ca+2 HCO3- 0.4
|
||||
Sr+2 HCO3- 0.12
|
||||
Na+ CO3-2 0.0399 0 0 1.79E-3
|
||||
K+ CO3-2 0.1488 0 0 1.788E-3
|
||||
Na+ B(OH)4- -0.0427
|
||||
Na+ B3O3(OH)4- -0.056
|
||||
Na+ B4O5(OH)4-2 -0.11
|
||||
K+ B(OH)4- 0.035
|
||||
K+ B3O3(OH)4- -0.13
|
||||
K+ B4O5(OH)4-2 -0.022
|
||||
-B1
|
||||
Na+ Cl- 0.2664 0 0 6.1608E-5 1.0715E-6
|
||||
K+ Cl- 0.2122 0 0 10.71E-4
|
||||
Mg+2 Cl- 1.6815 0 0 3.6525E-3
|
||||
Ca+2 Cl- 1.614 0 0 3.9E-3
|
||||
MgOH+ Cl- 1.658
|
||||
H+ Cl- 0.2945 0 0 1.419E-4
|
||||
Li+ Cl- 0.3074 0 0 5.366E-4
|
||||
Sr+2 Cl- 1.667 0 0 2.8425E-3
|
||||
Fe+2 Cl- 1.53225
|
||||
Mn+2 Cl- 1.55025
|
||||
Ba+2 Cl- 1.49625 0 0 3.2325E-3
|
||||
Na+ Br- 0.2791 0 0 10.79E-4
|
||||
K+ Br- 0.2212 0 0 17.40E-4
|
||||
H+ Br- 0.3564 0 0 4.467E-4
|
||||
Mg+2 Br- 1.753 0 0 3.8625E-3
|
||||
Ca+2 Br- 1.613 0 0 6.0375E-3
|
||||
Li+ Br- 0.2547 0 0 6.636E-4
|
||||
Sr+2 Br- 1.7115 0 0 6.5325E-3
|
||||
Ba+2 Br- 1.56975 0 0 6.78E-3
|
||||
Na+ SO4-2 1.113 0 0 5.6325E-3
|
||||
K+ SO4-2 0.7793 0 0 6.6975E-3
|
||||
Mg+2 SO4-2 3.343 0 0 1.53E-2
|
||||
Ca+2 SO4-2 3.1973 0 0 5.46E-2
|
||||
Li+ SO4-2 1.2705 0 0 1.41E-3
|
||||
Sr+2 SO4-2 3.1973 0 0 27.0E-3
|
||||
Fe+2 SO4-2 3.063
|
||||
Mn+2 SO4-2 2.9511
|
||||
Na+ HSO4- 0.398
|
||||
K+ HSO4- 0.1735
|
||||
Mg+2 HSO4- 1.729
|
||||
Ca+2 HSO4- 2.53
|
||||
H+ HSO4- 0.5556
|
||||
Fe+2 HSO4- 3.48
|
||||
Na+ OH- 0.253 0 0 1.34E-4
|
||||
K+ OH- 0.32
|
||||
Ca+2 OH- -0.2303
|
||||
Li+ OH- 0.14
|
||||
Ba+2 OH- 1.2
|
||||
Na+ HCO3- 0.0411 0 0 1.10E-3
|
||||
K+ HCO3- -0.013 0 0 1.104E-3
|
||||
Mg+2 HCO3- 0.6072
|
||||
Ca+2 HCO3- 2.977
|
||||
Na+ CO3-2 1.389 0 0 2.05E-3
|
||||
K+ CO3-2 1.43 0 0 2.051E-3
|
||||
Na+ B(OH)4- 0.089
|
||||
Na+ B3O3(OH)4- -0.910
|
||||
Na+ B4O5(OH)4-2 -0.40
|
||||
K+ B(OH)4- 0.14
|
||||
-B2
|
||||
Mg+2 SO4-2 -37.23 0 0 -0.253
|
||||
Ca+2 SO4-2 -54.24 0 0 -0.516
|
||||
Sr+2 SO4-2 -54.24 0 0 -0.42
|
||||
Fe+2 SO4-2 -42.0
|
||||
Mn+2 SO4-2 -40.0
|
||||
Ca+2 OH- -5.72
|
||||
-C0
|
||||
Na+ Cl- 0.00127 33.317 0.09421 -4.655E-5
|
||||
K+ Cl- -0.00084 0 0 -5.095E-5
|
||||
Mg+2 Cl- 0.00519 0 0 -1.64933E-4
|
||||
Ca+2 Cl- -0.00034
|
||||
H+ Cl- 0.0008 0 0 6.213E-5
|
||||
Li+ Cl- 0.00359 0 0 -4.520E-5
|
||||
Sr+2 Cl- -0.00130
|
||||
Fe+2 Cl- -0.00860725
|
||||
Mn+2 Cl- -0.0204972
|
||||
Ba+2 Cl- -0.0193782 0 0 -1.53796E-4
|
||||
Na+ Br- 0.00116 0 0 -9.30E-5
|
||||
K+ Br- -0.00180 0 0 -7.004E-5
|
||||
H+ Br- 0.00827 0 0 -5.685E-5
|
||||
Mg+2 Br- 0.00312
|
||||
Ca+2 Br- -0.00257
|
||||
Li+ Br- 0.0053 0 0 -2.813E-5
|
||||
Sr+2 Br- 0.00122506
|
||||
Ba+2 Br- -0.0159576
|
||||
Na+ SO4-2 0.00497 0 0 -4.87904E-4
|
||||
Mg+2 SO4-2 0.025 0 0 0.523E-3
|
||||
H+ SO4-2 0.0438
|
||||
Li+ SO4-2 -0.00399338 0 0 -2.33345E-4
|
||||
Fe+2 SO4-2 0.0209
|
||||
Mn+2 SO4-2 0.01636
|
||||
Na+ OH- 0.0044 0 0 -18.94E-5
|
||||
K+ OH- 0.0041
|
||||
K+ HCO3- -0.008
|
||||
Na+ CO3-2 0.0044
|
||||
K+ CO3-2 -0.0015
|
||||
Na+ B(OH)4- 0.0114
|
||||
-THETA
|
||||
K+ Na+ -0.012
|
||||
Mg+2 Na+ 0.07
|
||||
Ca+2 Na+ 0.07
|
||||
Sr+2 Na+ 0.051
|
||||
H+ Na+ 0.036
|
||||
Ca+2 K+ 0.032
|
||||
H+ K+ 0.005
|
||||
Ca+2 Mg+2 0.007
|
||||
H+ Mg+2 0.1
|
||||
H+ Ca+2 0.092
|
||||
SO4-2 Cl- 0.02
|
||||
HSO4- Cl- -0.006
|
||||
OH- Cl- -0.05
|
||||
HCO3- Cl- 0.03
|
||||
CO3-2 Cl- -0.02
|
||||
B(OH)4- Cl- -0.065
|
||||
B3O3(OH)4- Cl- 0.12
|
||||
B4O5(OH)4-2 Cl- 0.074
|
||||
OH- Br- -0.065
|
||||
OH- SO4-2 -0.013
|
||||
HCO3- SO4-2 0.01
|
||||
CO3-2 SO4-2 0.02
|
||||
B(OH)4- SO4-2 -0.012
|
||||
B3O3(OH)4- SO4-2 0.10
|
||||
B4O5(OH)4-2 SO4-2 0.12
|
||||
CO3-2 OH- 0.1
|
||||
CO3-2 HCO3- -0.04
|
||||
B3O3(OH)4- HCO3- -0.10
|
||||
B4O5(OH)4-2 HCO3- -0.087
|
||||
-LAMBDA
|
||||
Na+ CO2 0.08
|
||||
K+ CO2 0.051
|
||||
Mg+2 CO2 0.183
|
||||
Ca+2 CO2 0.183
|
||||
Cl- CO2 -0.005
|
||||
SO4-2 CO2 0.097
|
||||
HSO4- CO2 -0.003
|
||||
Na+ B(OH)3 -0.097
|
||||
K+ B(OH)3 -0.14
|
||||
Cl- B(OH)3 0.091
|
||||
SO4-2 B(OH)3 0.018
|
||||
B3O3(OH)4- B(OH)3 -0.20
|
||||
-ZETA
|
||||
H+ Cl- B(OH)3 -0.0102
|
||||
Na+ SO4-2 B(OH)3 0.046
|
||||
Na+ SO4-2 CO2 -0.02
|
||||
-PSI
|
||||
Na+ K+ Cl- -0.0018
|
||||
Na+ K+ Br- -0.0022
|
||||
Na+ K+ SO4-2 -0.010
|
||||
Na+ K+ HCO3- -0.003
|
||||
Na+ K+ CO3-2 0.003
|
||||
Na+ Ca+2 Cl- -0.007
|
||||
Na+ Sr+2 Cl- -0.0021
|
||||
Na+ Ca+2 SO4-2 -0.055
|
||||
Na+ Mg+2 Cl- -0.012
|
||||
Na+ Mg+2 SO4-2 -0.015
|
||||
Na+ H+ Cl- -0.004
|
||||
Na+ H+ Br- -0.012
|
||||
Na+ H+ HSO4- -0.0129
|
||||
K+ Ca+2 Cl- -0.025
|
||||
K+ Mg+2 Cl- -0.022
|
||||
K+ Mg+2 SO4-2 -0.048
|
||||
K+ H+ Cl- -0.011
|
||||
K+ H+ Br- -0.021
|
||||
K+ H+ SO4-2 0.197
|
||||
K+ H+ HSO4- -0.0265
|
||||
Ca+2 Mg+2 Cl- -0.012
|
||||
Ca+2 Mg+2 SO4-2 0.024
|
||||
Ca+2 H+ Cl- -0.015
|
||||
Mg+2 MgOH+ Cl- 0.028
|
||||
Mg+2 H+ Cl- -0.011
|
||||
Mg+2 H+ HSO4- -0.0178
|
||||
Cl- Br- K+ 0.0000
|
||||
Cl- SO4-2 Na+ 0.0014
|
||||
Cl- SO4-2 Ca+2 -0.018
|
||||
Cl- SO4-2 Mg+2 -0.004
|
||||
Cl- HSO4- Na+ -0.006
|
||||
Cl- HSO4- H+ 0.013
|
||||
Cl- OH- Na+ -0.006
|
||||
Cl- OH- K+ -0.006
|
||||
Cl- OH- Ca+2 -0.025
|
||||
Cl- HCO3- Na+ -0.015
|
||||
Cl- HCO3- Mg+2 -0.096
|
||||
Cl- CO3-2 Na+ 0.0085
|
||||
Cl- CO3-2 K+ 0.004
|
||||
Cl- B(OH)4- Na+ -0.0073
|
||||
Cl- B3O3(OH)4- Na+ -0.024
|
||||
Cl- B4O5(OH)4-2 Na+ 0.026
|
||||
SO4-2 HSO4- Na+ -0.0094
|
||||
SO4-2 HSO4- K+ -0.0677
|
||||
SO4-2 HSO4- Mg+2 -0.0425
|
||||
SO4-2 OH- Na+ -0.009
|
||||
SO4-2 OH- K+ -0.050
|
||||
SO4-2 HCO3- Na+ -0.005
|
||||
SO4-2 HCO3- Mg+2 -0.161
|
||||
SO4-2 CO3-2 Na+ -0.005
|
||||
SO4-2 CO3-2 K+ -0.009
|
||||
OH- CO3-2 Na+ -0.017
|
||||
OH- CO3-2 K+ -0.01
|
||||
OH- Br- Na+ -0.018
|
||||
OH- Br- K+ -0.014
|
||||
HCO3- CO3-2 Na+ 0.002
|
||||
HCO3- CO3-2 K+ 0.012
|
||||
|
||||
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
|
||||
# =============================================================================================
|
||||
# Temperature- and pressure-dependent volumina of species and phases are calculated from
|
||||
# coefficients entered as: -Vm a b c d e f kappaC b_Av
|
||||
# The volume is Vm(t, P, I) = a + b * t + c * t^2
|
||||
# + z^2 / 2 * Av * f(I^0.5) + (d + e * t + f * t^2) * I
|
||||
# - kappaC * (P - 1).
|
||||
# t is temperature in oC.
|
||||
# z is charge of the solute species.
|
||||
# Av is the Debye-Hueckel limiting slope, cf. Redlich and Meyer, Chem. Rev. 64, 221.
|
||||
# b_Av constrains the Debye-Hueckel slope: f(I^0.5) = ln(1 + b_Av * I^0.5) / b_Av,
|
||||
# I is ionic strength. If b_Av = 0, f(I^0.5) = I^0.5.
|
||||
# kappaC is a compression constant, cm3/mol/atm.
|
||||
# Av (P, T) is calculated using the dielectric constant of water from Bradley and Pitzer, 1979, JPC 83, 1599,
|
||||
# and the compressibility of pure water.
|
||||
# The density of pure water (0 < P < 3 atm, -20 < t < 100) is calculated with eqn 2.6 from
|
||||
# Wagner and Pruss, 2002, J. Phys. Chem. Ref. Data 31, 387. At higher P,T with polynomials
|
||||
# interpolated from IAPWS table 3 (2007).
|
||||
#
|
||||
# Data for species' a-b-c-d-e-f-kappaC-b_Av were fitted or taken primarily from
|
||||
# Millero, 1983, Chpt. 43 in Chem. Ocean. vol. 8, Table 43.4,
|
||||
# Millero, 2001, The Physical Chemistry of Natural Waters. Wiley, Appendix 14,
|
||||
# Laliberte, 2009, J. Chem. Eng. Data 54, 1725, **.xls data sets in the Supplementary Information.
|
||||
# H+ has the reference volume of 0 at all P, T.
|
||||
# OH- is fitted from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15, 0-200 oC, 1-2000 atm.
|
||||
# For Cl-, a-b-c-d-e-f-kappaC-b_Av were obtained from densities of HCl solutions up to 176 oC, 1 - 280 atm.
|
||||
# The a..f-kappaC-b_Av values of cations were extracted from the densities of cation-Cl-solutions.
|
||||
# Other anions then follow from the measured densities of cation-anion solutions.
|
||||
# If -Vm is not defined, the a-f values from -Millero a b c d e f (if available) will be used for calculating
|
||||
# Vm(t).
|
||||
#
|
||||
# redox-uncoupled gases have been added for H2 (Hdg), O2 (Oxg), CH4 (Mtg), N2 (Ntg),
|
||||
# H2S (H2Sg, species HSg-, etc.).
|
||||
#
|
||||
# Data for minerals' a (= MW (g/mol) / rho (g/cm3)) are defined using rho from
|
||||
# Deer, Howie and Zussman, The rock-forming minerals, Longman.
|
||||
# =============================================================================================
|
||||
# It remains the responsibility of the user to check the calculated results, for example with
|
||||
# measured solubilities as a function of (P, T).
|
||||
25
redox/Acetate-Goethite.pqi
Normal file
25
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
redox/redox.dat
Normal file
1037
redox/redox.dat
Normal file
File diff suppressed because it is too large
Load Diff
1708
vreeqc.dat
Normal file
1708
vreeqc.dat
Normal file
File diff suppressed because it is too large
Load Diff
3846
wateq4f.dat
Normal file
3846
wateq4f.dat
Normal file
File diff suppressed because it is too large
Load Diff
Loading…
x
Reference in New Issue
Block a user