Next: makeup
Up: CHNOSZ examples
Previous: subcrt
exmpls> ## Don't show:
exmpls> data(thermo)
thermo$obigt has 1800 aqueous, 2925 total species
exmpls> ## End Don't show
exmpls> ## No test:
exmpls> longex(c("copper","orp"))
info: 825 refers to Cu(Gly)+, Cu(C2H4NO2)+ aq (SK95, CHNOSZ, 3.Sep.06)
info: 592 refers to glycinate, C2H4NO2- aq (SK95, CHNOSZ, 3.Sep.06)
info: 2 refers to e-, Z-1 aq (NA, 28.Oct.06)
info: 3 refers to H+ aq (SH88, 06.Nov.97)
Cu+2 H2O H+ e- C2H5NO2 CO2 ispecies logact state name
1 1 0 0 2 0 0 1872 0 cr copper
2 2 1 -2 2 0 0 1885 0 cr cuprite
3 1 1 -2 0 0 0 2031 0 cr tenorite
Cu+2 H2O H+ e- C2H5NO2 CO2 ispecies logact state name
1 1 0 0 2 0 0 1872 0 cr copper
2 2 1 -2 2 0 0 1885 0 cr cuprite
3 1 1 -2 0 0 0 2031 0 cr tenorite
4 0 0 1 0 1 0 1517 -4 aq glycinium
5 0 0 0 0 1 0 1516 -4 aq glycine
6 0 0 -1 0 1 0 592 -4 aq glycinate
7 1 0 0 1 0 0 1112 -4 aq Cu+
8 1 0 0 0 0 0 62 -4 aq Cu+2
9 1 2 -4 0 0 0 1230 -4 aq CuO2-2
10 1 2 -3 0 0 0 1229 -4 aq HCuO2-
11 1 0 -1 0 1 0 825 -4 aq Cu(Gly)+
12 1 0 -2 0 2 0 826 -4 aq Cu(Gly)2
13 1 0 -2 1 2 0 2926 -4 aq Cu(Gly)2-
14 1 0 0 0 1 0 2927 -4 aq HCu(Gly)+2
Cu+2 H2O H+ e- C2H5NO2 CO2 ispecies logact state name
1 1 0 0 2 0 0 1872 0 cr copper
2 2 1 -2 2 0 0 1885 0 cr cuprite
3 1 1 -2 0 0 0 2031 0 cr tenorite
4 1 0 0 1 0 0 1112 -4 aq Cu+
5 1 0 0 0 0 0 62 -4 aq Cu+2
6 1 2 -4 0 0 0 1230 -4 aq CuO2-2
7 1 2 -3 0 0 0 1229 -4 aq HCuO2-
8 1 0 -1 0 1 0 825 -4 aq Cu(Gly)+
9 1 0 -2 0 2 0 826 -4 aq Cu(Gly)2
10 1 0 -2 1 2 0 2926 -4 aq Cu(Gly)2-
11 1 0 0 0 1 0 2927 -4 aq HCu(Gly)+2
C Cu H N O Z ispecies logact state
Cu+2 0 1 0 0 0 2 62 999 aq
H2O 0 0 2 0 1 0 1 0 liq
H+ 0 0 1 0 0 1 3 999 aq
e- 0 0 0 0 0 -1 2 999 aq
C2H5NO2 2 0 5 1 2 0 1516 -1 aq
CO2 1 0 0 0 2 0 69 999 aq
Cu+2 H2O H+ e- C2H5NO2 CO2 ispecies logact state name
1 1 0 0 2 0 0 1872 0 cr copper
2 2 1 -2 2 0 0 1885 0 cr cuprite
3 1 1 -2 0 0 0 2031 0 cr tenorite
4 1 0 0 1 0 0 1112 -4 aq Cu+
5 1 0 0 0 0 0 62 -4 aq Cu+2
6 1 2 -4 0 0 0 1230 -4 aq CuO2-2
7 1 2 -3 0 0 0 1229 -4 aq HCuO2-
8 1 0 -1 0 1 0 825 -4 aq Cu(Gly)+
9 1 0 -2 0 2 0 826 -4 aq Cu(Gly)2
10 1 0 -2 1 2 0 2926 -4 aq Cu(Gly)2-
11 1 0 0 0 1 0 2927 -4 aq HCu(Gly)+2
affinity: temperature is 25 C
energy.args: pressure is Psat
energy.args: variable 1 is pH at 128 increments from 0 to 16
energy.args: variable 2 is Eh at 128 increments from -0.6 to 1
subcrt: 17 species at 298.15 K and 1 bar (wet)
diagram: immobile component is Cu+2
diagram: conservation coefficients are 1 2 1 1 1 1 1 1 1 1 1
Cu+2 H2O H+ e- C2H4NO2- CO2 ispecies logact state name
1 1 0 0 2 0 0 1872 0 cr copper
2 2 1 -2 2 0 0 1885 0 cr cuprite
3 1 1 -2 0 0 0 2031 0 cr tenorite
4 1 0 0 1 0 0 1112 -3 aq Cu+
5 1 0 0 0 0 0 62 -3 aq Cu+2
6 1 2 -4 0 0 0 1230 -3 aq CuO2-2
7 1 2 -3 0 0 0 1229 -3 aq HCuO2-
8 1 0 0 0 1 0 825 -3 aq Cu(Gly)+
9 1 0 0 0 2 0 826 -3 aq Cu(Gly)2
10 1 0 0 1 2 0 2926 -3 aq Cu(Gly)2-
11 1 0 1 0 1 0 2927 -3 aq HCu(Gly)+2
C Cu H N O Z ispecies logact state
Cu+2 0 1 0 0 0 2 62 999 aq
H2O 0 0 2 0 1 0 1 0 liq
H+ 0 0 1 0 0 1 3 999 aq
e- 0 0 0 0 0 -1 2 999 aq
C2H4NO2- 2 0 4 1 2 -1 592 -2 aq
CO2 1 0 0 0 2 0 69 999 aq
Cu+2 H2O H+ e- C2H4NO2- CO2 ispecies logact state name
1 1 0 0 2 0 0 1872 0 cr copper
2 2 1 -2 2 0 0 1885 0 cr cuprite
3 1 1 -2 0 0 0 2031 0 cr tenorite
4 1 0 0 1 0 0 1112 -4 aq Cu+
5 1 0 0 0 0 0 62 -4 aq Cu+2
6 1 2 -4 0 0 0 1230 -4 aq CuO2-2
7 1 2 -3 0 0 0 1229 -4 aq HCuO2-
8 1 0 0 0 1 0 825 -4 aq Cu(Gly)+
9 1 0 0 0 2 0 826 -4 aq Cu(Gly)2
10 1 0 0 1 2 0 2926 -4 aq Cu(Gly)2-
11 1 0 1 0 1 0 2927 -4 aq HCu(Gly)+2
affinity: temperature is 25 C
energy.args: pressure is Psat
energy.args: variable 1 is pH at 128 increments from 0 to 16
energy.args: variable 2 is Eh at 128 increments from -0.6 to 1
subcrt: 17 species at 298.15 K and 1 bar (wet)
diagram: immobile component is Cu+2
diagram: conservation coefficients are 1 2 1 1 1 1 1 1 1 1 1
subcrt: 3 species at 298.15 K and 1 bar (wet)
subcrt: 4 species at 2 values of T and P (wet)
subcrt: 4 species at 2 values of T and P (wet)
Cu+2 H2O H+ e- C2H6NO2+ CO2 ispecies logact state name
1 1 0 0 2 0 0 1872 0 cr copper
2 2 1 -2 2 0 0 1885 0 cr cuprite
3 1 1 -2 0 0 0 2031 0 cr tenorite
4 1 0 0 1 0 0 1112 -3 aq Cu+
5 1 0 0 0 0 0 62 -3 aq Cu+2
6 1 2 -4 0 0 0 1230 -3 aq CuO2-2
7 1 2 -3 0 0 0 1229 -3 aq HCuO2-
8 1 0 -2 0 1 0 825 -3 aq Cu(Gly)+
9 1 0 -4 0 2 0 826 -3 aq Cu(Gly)2
10 1 0 -4 1 2 0 2926 -3 aq Cu(Gly)2-
11 1 0 -1 0 1 0 2927 -3 aq HCu(Gly)+2
C Cu H N O Z ispecies logact state
Cu+2 0 1 0 0 0 2 62 999 aq
H2O 0 0 2 0 1 0 1 0 liq
H+ 0 0 1 0 0 1 3 999 aq
e- 0 0 0 0 0 -1 2 999 aq
C2H6NO2+ 2 0 6 1 2 1 1517 -2 aq
CO2 1 0 0 0 2 0 69 999 aq
Cu+2 H2O H+ e- C2H6NO2+ CO2 ispecies logact state name
1 1 0 0 2 0 0 1872 0 cr copper
2 2 1 -2 2 0 0 1885 0 cr cuprite
3 1 1 -2 0 0 0 2031 0 cr tenorite
4 1 0 0 1 0 0 1112 -4 aq Cu+
5 1 0 0 0 0 0 62 -4 aq Cu+2
6 1 2 -4 0 0 0 1230 -4 aq CuO2-2
7 1 2 -3 0 0 0 1229 -4 aq HCuO2-
8 1 0 -2 0 1 0 825 -4 aq Cu(Gly)+
9 1 0 -4 0 2 0 826 -4 aq Cu(Gly)2
10 1 0 -4 1 2 0 2926 -4 aq Cu(Gly)2-
11 1 0 -1 0 1 0 2927 -4 aq HCu(Gly)+2
affinity: temperature is 25 C
energy.args: pressure is Psat
energy.args: variable 1 is pH at 128 increments from 0 to 16
energy.args: variable 2 is Eh at 128 increments from -0.6 to 1
subcrt: 17 species at 298.15 K and 1 bar (wet)
diagram: immobile component is Cu+2
diagram: conservation coefficients are 1 2 1 1 1 1 1 1 1 1 1
thermo$obigt has 1800 aqueous, 2925 total species
subcrt: 4 species at 21 values of T and P (wet)
subcrt: 1 species at 21 values of T and P (wet)
nonideal: 1 species were nonideal.
Warning: water.SUPCRT92: error calculating 1 of 12 points; for Psat we need T < 647.067 K.
subcrt: 4 species at 12 values of T and P (wet)
Warning: water.SUPCRT92: error calculating 1 of 12 points; T and/or P are NA, or T < Tfusion@P, T > 2250 degC, or P > 30kb.
Warning: water.SUPCRT92: error calculating 1 of 12 points; for Psat we need T < 647.067 K.
subcrt: 1 species at 12 values of T and P (wet)
Warning: water.SUPCRT92: error calculating 1 of 12 points; T and/or P are NA, or T < Tfusion@P, T > 2250 degC, or P > 30kb.
nonideal: 1 species were nonideal.
subcrt: 3 species at 21 values of T and P (wet)
subcrt: 1 species at 21 values of T and P (wet)
nonideal: 1 species were nonideal.
subcrt: 1 species at 21 values of T and P (wet)
nonideal: 1 species were nonideal.
subcrt: 3 species at 21 values of T and P (wet)
subcrt: 1 species at 21 values of T and P (wet)
nonideal: 1 species were nonideal.
subcrt: 1 species at 21 values of T and P (wet)
nonideal: 1 species were nonideal.
exmpls> ## End(No test)
exmpls>
exmpls>
exmpls>
Next: makeup
Up: CHNOSZ examples
Previous: subcrt
