Sprons96.dat corrections
From GeoMod
Contents |
[edit]
Corrections to database
[edit]
Duplication with AlOH+2 and Al(OH)+2
The sprons96.dat database has Al(OH)+2 and not AlOH+2 so the latter can be deleted from the input gwb database file. Delete:
AlOH++
charge= 2.0 ion size= 6.0 A mole wt.= 43.9888 g
3 species in reaction
-1.000 H+ 1.000 Al+++ 1.000 H2O
5.1977 3.3362 2.3741 1.5587
0.8464 0.2135 -0.3633 -0.4711
and change the number of aqueous species to 457 aqueous species
457 aqueous species
[edit]
Corrections to processed files
[edit]
Error with H2O
The program does not produce the correct format for the H2O(g) reaction in the gases file (supcrt will produce an error). You'll need to manually edit the text file supcrt_gas0.txt and replace the existing reaction with:
H2O(g)
0 0 1 1
-1.000 H2O,g H2O(0)
1.000 H2O H2O
[edit]
Adjust ()
change BaCO3,aq to Ba(CO)3,aq
BaCO3(aq)
0 4 0 0
-1.000 Ba(CO3),aq BaCO3(0)
-1.000 H+ H(+)
1.000 Ba+2 Ba(+2)
1.000 HCO3- HCO3(-)
CaCO3(aq)
0 4 0 0
-1.000 Ca(CO3),aq CaCO3(0)
-1.000 H+ H(+)
1.000 Ca+2 Ca(+2)
1.000 HCO3- HCO3(-)
MgCO3(aq)
0 4 0 0
-1.000 Mg(CO3),aq MgCO3(0)
-1.000 H+ H(+)
1.000 HCO3- HCO3(-)
1.000 Mg+2 Mg(+2)
PdOH+
0 3 0 1
-1.000 Pd(OH)+ PdOH(+)
-1.000 H+ H(+)
1.000 Pd+2 Pd(+2)
1.000 H2O H2O
SrCO3(aq)
0 4 0 0
-1.000 Sr(CO3),aq SrCO3(0)
-1.000 H+ H(+)
1.000 HCO3- HCO3(-)
1.000 Sr+2 Sr(+2)
[edit]
Remove species missing from sprons96.dat
Remove species missing from sprons96.dat (we later replace these with the data from slop98.dat.
'supcrt_aq1.txt
Au(HS)2-
0 5 0 0
-1.000 Au(HS)2- Au(HS)2(-)
-4.000 O2,aq O2(0)
2.000 SO4-2 SO4(-2)
1.000 Au+ Au(+)
2.000 H+ H(+)
supcrt_aq7.txt
BaOH+
0 3 0 1
-1.000 BaOH+ BaOH(+)
-1.000 H+ H(+)
1.000 Ba+2 Ba(+2)
1.000 H2O H2O
CaOH+
0 3 0 1
-1.000 CaOH+ CaOH(+)
1.000 Ca+2 Ca(+2)
-1.000 H+ H(+)
1.000 H2O H2O
CoOH+
0 3 0 1
-1.000 CoOH+ CoOH(+)
-1.000 H+ H(+)
1.000 Co+2 Co(+2)
1.000 H2O H2O
HCoO2-
0 3 0 1
-1.000 HCoO2- HCoO2(-)
1.000 Co+2 Co(+2)
-3.000 H+ H(+)
2.000 H2O H2O
CuOH+
0 3 0 1
-1.000 CuOH+ CuOH(+)
-1.000 H+ H(+)
1.000 Cu+2 Cu(+2)
1.000 H2O H2O
FeOH+
0 3 0 1
-1.000 FeOH+ FeOH(+)
-1.000 H+ H(+)
1.000 Fe+2 Fe(+2)
1.000 H2O H2O
FeOH++
0 3 0 1
-1.000 FeOH+2 FeOH(+2)
-1.000 H+ H(+)
1.000 Fe+3 Fe(+3)
1.000 H2O H2O
H2SeO3(aq)
0 3 0 0
-1.000 H2SeO3,aq H2SeO3(0)
2.000 H+ H(+)
1.000 SeO3-2 SeO3(-2)
KOH(aq)
0 3 0 1
-1.000 KOH,aq KOH(0)
1.000 K+ K(+)
-1.000 H+ H(+)
1.000 H2O H2O
LiOH(aq)
0 3 0 1
-1.000 LiOH,aq LiOH(0)
1.000 Li+ Li(+)
-1.000 H+ H(+)
1.000 H2O H2O
MgOH+
0 3 0 1
-1.000 MgOH+ MgOH(+)
1.000 Mg+2 Mg(+2)
-1.000 H+ H(+)
1.000 H2O H2O
MnOH+
0 3 0 1
-1.000 MnOH+ MnOH(+)
-1.000 H+ H(+)
1.000 Mn+2 Mn(+2)
1.000 H2O H2O
supcrt_aq8.txt
NiOH+
0 3 0 1
-1.000 NiOH+ NiOH(+)
1.000 Ni+2 Ni(+2)
-1.000 H+ H(+)
1.000 H2O H2O
RuOH++
0 3 0 1
-1.000 RuOH+2 RuOH(+2)
-1.000 H+ H(+)
1.000 Ru+3 Ru(+3)
1.000 H2O H2O
RuSO4(aq)
0 3 0 0
-1.000 RuSO4,aq RuSO4(0)
1.000 Ru+2 Ru(+2)
1.000 SO4-2 SO4(-2)
RuSO4+
0 3 0 0
-1.000 RuSO4+ RuSO4(+)
1.000 Ru+3 Ru(+3)
1.000 SO4-2 SO4(-2)
Ru(SO4)2-
0 3 0 0
-1.000 Ru(SO4)2- Ru(SO4)2(-)
1.000 Ru+3 Ru(+3)
2.000 SO4-2 SO4(-2)
RuCl+
0 3 0 0
-1.000 RuCl+ RuCl(+)
1.000 Cl- Cl(-)
1.000 Ru+2 Ru(+2)
RuCl++
0 3 0 0
-1.000 RuCl+2 RuCl(+2)
1.000 Cl- Cl(-)
1.000 Ru+3 Ru(+3)
RuCl4-
0 3 0 0
-1.000 RuCl4- RuCl4(-)
4.000 Cl- Cl(-)
1.000 Ru+3 Ru(+3)
RuCl5--
0 3 0 0
-1.000 RuCl5-2 RuCl5(-2)
1.000 Ru+3 Ru(+3)
5.000 Cl- Cl(-)
RuCl6---
0 3 0 0
-1.000 RuCl6-3 RuCl6(-3)
1.000 Ru+3 Ru(+3)
6.000 Cl- Cl(-)
SrOH+
0 3 0 1
-1.000 SrOH+ SrOH(+)
-1.000 H+ H(+)
1.000 Sr+2 Sr(+2)
1.000 H2O H2O
UO2+
0 4 0 1
-1.000 UO2+ UO2(+)
-3.000 H+ H(+)
1.000 U+4 U(+4)
0.250 O2,aq O2(0)
1.500 H2O H2O
UO2++
0 4 0 1
-1.000 UO2+2 UO2(+2)
-2.000 H+ H(+)
1.000 U+4 U(+4)
0.500 O2,aq O2(0)
1.000 H2O H2O
VOH++
0 3 0 1
-1.000 VOH+2 VOH(+2)
-1.000 H+ H(+)
1.000 V+3 V(+3)
1.000 H2O H2O
VOOH+
0 3 0 1
-1.000 VOOH+ VOOH(+)
-1.000 H+ H(+)
1.000 VO+2 VO(+2)
1.000 H2O H2O
UO2OH+
0 3 0 1
-1.000 UO2OH+ UO2OH(+)
-1.000 H+ H(+)
1.000 UO2+2 UO2(+2)
1.000 H2O H2O
HNO2(aq)
0 3 0 0
-1.000 HNO2,aq HNO2(0)
1.000 H+ H(+)
1.000 NO2- NO2(-)
P2O7----
0 2 0 1
-1.000 P2O7-4 P2O7(-4)
2.000 HPO4-2 HPO4(-2)
-1.000 H2O H2O
H4P2O7(aq)
0 3 0 1
-1.000 H4P2O7,aq H4P2O7(0)
4.000 H+ H(+)
2.000 HPO4-2 HPO4(-2)
-1.000 H2O H2O
AsO4---
0 3 0 0
-1.000 AsO4-3 AsO4(-3)
1.000 H2AsO4- H2AsO4(-)
-2.000 H+ H(+)
H3AsO4(aq)
0 3 0 0
-1.000 H3AsO4,aq H3AsO4(0)
1.000 H+ H(+)
1.000 H2AsO4- H2AsO4(-)
CrOH++
0 3 0 1
-1.000 CrOH+2 CrOH(+2)
1.000 Cr+3 Cr(+3)
-1.000 H+ H(+)
1.000 H2O H2O
NaSO4-
0 3 0 0
-1.000 NaSO4- NaSO4(-)
1.000 Na+ Na(+)
1.000 SO4-2 SO4(-2)
MgSO4(aq)
0 3 0 0
-1.000 MgSO4,AQ MgSO4(0)
1.000 Mg+2 Mg(+2)
1.000 SO4-2 SO4(-2)
HCl(aq)
0 3 0 0
-1.000 HCl,aq HCl(0)
1.000 H+ H(+)
1.000 Cl- Cl(-)
FeCl++
0 3 0 0
-1.000 FeCl+2 FeCl(+2)
1.000 Cl- Cl(-)
1.000 Fe+3 Fe(+3)
CoCl+
0 3 0 0
-1.000 CoCl+ CoCl(+)
1.000 Co+2 Co(+2)
1.000 Cl- Cl(-)
CuCl+
0 3 0 0
-1.000 CuCl+ CuCl(+)
1.000 Cl- Cl(-)
1.000 Cu+2 Cu(+2)
CuCl2(aq)
0 3 0 0
-1.000 CuCl2,aq CuCl2(0)
2.000 Cl- Cl(-)
1.000 Cu+2 Cu(+2)
CuCl2-
0 3 0 0
-1.000 CuCl2- CuCl2(-)
2.000 Cl- Cl(-)
1.000 Cu+ Cu(+)
CuCl3-
0 3 0 0
-1.000 CuCl3- CuCl3(-)
3.000 Cl- Cl(-)
1.000 Cu+2 Cu(+2)
CuCl3--
0 3 0 0
-1.000 CuCl3-2 CuCl3(-2)
3.000 Cl- Cl(-)
1.000 Cu+ Cu(+)
CuCl4--
0 3 0 0
-1.000 CuCl4-2 CuCl4(-2)
4.000 Cl- Cl(-)
1.000 Cu+2 Cu(+2)
AuCl2-
0 3 0 0
-1.000 AuCl2- AuCl2(-)
2.000 Cl- Cl(-)
1.000 Au+ Au(+)
AuCl4-
0 3 0 0
-1.000 AuCl4- AuCl4(-)
4.000 Cl- Cl(-)
1.000 Au+3 Au(+3)
HgCl+
0 3 0 0
-1.000 HgCl+ HgCl(+)
1.000 Cl- Cl(-)
1.000 Hg+2 Hg(+2)
HgCl2(aq)
0 3 0 0
-1.000 HgCl2,aq HgCl2(0)
2.000 Cl- Cl(-)
1.000 Hg+2 Hg(+2)
HgCl3-
0 3 0 0
-1.000 HgCl3- HgCl3(-)
3.000 Cl- Cl(-)
1.000 Hg+2 Hg(+2)
MnF+
0 3 0 0
-1.000 MnF+ MnF(+)
1.000 Mn+2 Mn(+2)
1.000 F- F(-)
FeF+
0 3 0 0
-1.000 FeF+ FeF(+)
1.000 Fe+2 Fe(+2)
1.000 F- F(-)
FeF++
0 3 0 0
-1.000 FeF+2 FeF(+2)
1.000 Fe+3 Fe(+3)
1.000 F- F(-)
CuF+
0 3 0 0
-1.000 CuF+ CuF(+)
1.000 Cu+2 Cu(+2)
1.000 F- F(-)
ZnF+
0 3 0 0
-1.000 ZnF+ ZnF(+)
1.000 Zn+2 Zn(+2)
1.000 F- F(-)
AgF(aq)
0 3 0 0
-1.000 AgF,aq AgF(0)
1.000 Ag+ Ag(+)
1.000 F- F(-)
PbF+
0 3 0 0
-1.000 PbF+ PbF(+)
1.000 Pb+2 Pb(+2)
1.000 F- F(-)
PbF2(aq)
0 3 0 0
-1.000 PbF2,aq PbF2(0)
1.000 Pb+2 Pb(+2)
2.000 F- F(-)
FeO
0 3 0 1
-1.000 FeO FeO()
-2.000 H+ H(+)
1.000 Fe+2 Fe(+2)
1.000 H2O H2O
HFeO2-
0 3 0 1
-1.000 HFeO2- HFeO2(-)
-3.000 H+ H(+)
1.000 Fe+2 Fe(+2)
2.000 H2O H2O
all of supcrt_aq9.txt (renamed to not_in_96_aq3.txt)
supcrt_min1.txt
PdO(s)
1 2 0 1
-1.000 PdO(s) PdO(s)()
-2.000 H+ H(+)
1.000 Pd+2 Pd(+2)
1.000 H2O H2O
supcrt_min2.txt
RuO2(s)
1 3 0 1
-1.000 RuO2(s) RuO2(s)()
1.000 Ru+3 Ru(+3)
-3.000 H+ H(+)
0.250 O2,aq O2(0)
1.500 H2O H2O
Uraninite
1 2 0 1
-1.000 URANINITE URANINITE()
-4.000 H+ H(+)
1.000 U+4 U(+4)
2.000 H2O H2O
supcrt_redox0.txt (the Cr+3 is not in the 96 database)
CrO4--
0 4 0 1
-1.000 CrO4-2 CrO4(-2)
-5.000 H+ H(+)
1.000 Cr+3 Cr(+3)
0.750 O2,aq O2(0)
2.500 H2O H2O
VO++
0 4 0 1
-1.000 VO+2 VO(+2)
-1.000 H+ H(+)
0.250 O2,aq O2(0)
1.000 V+3 V(+3)
0.500 H2O H2O
supcrt_redox1.txt
CrO4--
0 4 0 1
-1.000 CrO4-2 CrO4(-2)
-5.000 H+ H(+)
1.000 Cr+3 Cr(+3)
0.750 O2,aq O2(0)
2.500 H2O H2O
VO++
0 4 0 1
-1.000 VO+2 VO(+2)
-1.000 H+ H(+)
0.250 O2,aq O2(0)
1.000 V+3 V(+3)
0.500 H2O H2O
Rh+++
0 4 0 1
-1.000 Rh+3 Rh(+3)
0.250 O2,aq O2(0)
1.000 Rh+2 Rh(+2)
1.000 H+ H(+)
-0.500 H2O H2O
Ru+++
0 4 0 1
-1.000 Ru+3 Ru(+3)
1.000 Ru+2 Ru(+2)
1.000 H+ H(+)
0.250 O2,aq O2(0)
-0.500 H2O H2O
HfO++
0 3 0 1
-1.000 HfO+2 HfO(+2)
-2.000 H+ H(+)
1.000 Hf+4 Hf(+4)
1.000 H2O H2O
U+++
0 4 0 1
-1.000 U+3 U(+3)
-1.000 H+ H(+)
1.000 U+4 U(+4)
-0.250 O2,aq O2(0)
0.500 H2O H2O
UO2+
0 4 0 1
-1.000 UO2+ UO2(+)
-3.000 H+ H(+)
1.000 U+4 U(+4)
0.250 O2,aq O2(0)
1.500 H2O H2O
UO2++
0 4 0 1
-1.000 UO2+2 UO2(+2)
-2.000 H+ H(+)
1.000 U+4 U(+4)
0.500 O2,aq O2(0)
1.000 H2O H2O
[edit]
Error with HfO+2
For some reason we can't get supcrt to recognize HfO+2, so we delete it from the redox file supcrt_redox1.txt :
HfO++
0 3 0 1
-1.000 HfO+2 HfO(+2)
-2.000 H+ H(+)
1.000 Hf+4 Hf(+4)
1.000 H2O H2O
and change the number of reactions in the file (line 15) from 7 instead of 6.
6 1
[edit]
,AQ vs ,aq
Most aqueous reactions in the dprons98.dat database are written with ,aq but for some reason HCN and MgSO4 have uppercased ,AQ. The program fudges.s fixes this in our example but may not in yours.
Change: CO,aq to CO,AQ
sed 's/CO,aq/CO,AQ/' supcrt_redox0.txt > tmp.txt mv tmp.txt supcrt_redox0.txt
./fudges.s
