affinity

## Don't show: data(thermo)
thermo$obigt: 1911 aqueous, 3588 total species
## End(Don't show)## set up a system and calculate ## chemical affinities of formation reactions basis(c("SiO2", "MgO", "H2O", "O2"), c(-5, -5, 0, 999))
H Mg O Si ispecies logact state SiO2 0 0 2 1 69 -5 aq MgO 0 1 1 0 2108 -5 cr H2O 2 0 1 0 1 0 liq O2 0 0 2 0 65 999 aq
species(c("quartz","enstatite","forsterite"))
SiO2 MgO H2O O2 ispecies logact state name 1 1 0 0 0 2120 0 cr quartz 2 1 1 0 0 2008 0 cr enstatite 3 1 2 0 0 2031 0 cr forsterite
# chemical affinities (A/2.303RT) at 25 deg C and 1 bar affinity()
energy.args: temperature is 25 C energy.args: pressure is Psat subcrt: 7 species at 298.15 K and 1 bar (wet) subcrt: 2 phases for quartz ... phase 1 is stable subcrt: 3 phases for enstatite ... phase 1 is stable $sout $sout$SiO2 logK 1 146.0076 $sout$periclase logK 1 99.75194 $sout$water logK 2 41.55247 $sout$O2 logK 1 -2.898308 $sout$quartz logK polymorph 1 150.0069 1 $sout$enstatite logK polymorph 1 255.768 1 $sout$forsterite logK 1 360.3197 $property [1] "A" $basis H Mg O Si ispecies logact state SiO2 0 0 2 1 69 -5 aq MgO 0 1 1 0 2108 -5 cr H2O 2 0 1 0 1 0 liq O2 0 0 2 0 65 999 aq $species SiO2 MgO H2O O2 ispecies logact state name 1 1 0 0 0 2120 0 cr quartz 2 1 1 0 0 2008 0 cr enstatite 3 1 2 0 0 2031 0 cr forsterite $T [1] 298.15 $P [1] "Psat" $vars character(0) $vals $vals[[1]] [1] NA $values $values$`2120` [1] -1.000716 $values$`2008` [1] 0.008472902 $values$`2031` [1] -0.1917995
# at higher temperature and pressure affinity(T=500, P=2000)
energy.args: temperature is 500 C energy.args: pressure is 2000 bar subcrt: 7 species at 773.15 K and 2000 bar (wet) subcrt: 2 phases for quartz ... phase 1 is stable subcrt: 3 phases for enstatite ... phase 1 is stable $sout $sout$SiO2 logK 1 58.67394 $sout$periclase logK 1 39.92006 $sout$water logK 2 19.25955 $sout$O2 logK 1 5.245429 $sout$quartz logK polymorph 1 59.82636 1 $sout$enstatite logK polymorph 1 102.0606 1 $sout$forsterite logK 1 143.8758 $property [1] "A" $basis H Mg O Si ispecies logact state SiO2 0 0 2 1 69 -5 aq MgO 0 1 1 0 2108 -5 cr H2O 2 0 1 0 1 0 liq O2 0 0 2 0 65 999 aq $species SiO2 MgO H2O O2 ispecies logact state name 1 1 0 0 0 2120 0 cr quartz 2 1 1 0 0 2008 0 cr enstatite 3 1 2 0 0 2031 0 cr forsterite $T [1] 773.15 $P [1] 2000 $vars character(0) $vals $vals[[1]] [1] NA $values $values$`2120` [1] -3.847577 $values$`2008` [1] -6.533429 $values$`2031` [1] -9.63829
# at 25 temperatures and pressures affinity(T=c(500, 1000, 5), P=c(1000, 5000, 5))
energy.args: variable 1 is T at 5 values from 773.15 to 1273.15 K energy.args: variable 2 is P at 5 values from 1000 to 5000 bar subcrt: 7 species at 25 values of T and P (wet) subcrt: 2 phases for quartz ... phases 1 2 are stable subcrt: 3 phases for enstatite ... phases 1 2 are stable $sout $sout$SiO2 T P logK 1 773.15 1000 58.61638 2 773.15 2000 58.67394 3 773.15 3000 58.64421 4 773.15 4000 58.59738 5 773.15 5000 58.54380 6 898.15 1000 51.07367 7 898.15 2000 51.34436 8 898.15 3000 51.36294 9 898.15 4000 51.34149 10 898.15 5000 51.30634 11 1023.15 1000 45.47259 12 1023.15 2000 45.87755 13 1023.15 3000 45.94656 14 1023.15 4000 45.94863 15 1023.15 5000 45.92870 16 1148.15 1000 41.24339 17 1148.15 2000 41.67903 18 1148.15 3000 41.78293 19 1148.15 4000 41.80251 20 1148.15 5000 41.79311 21 1273.15 1000 37.96343 22 1273.15 2000 38.38505 23 1273.15 3000 38.50388 24 1273.15 4000 38.53209 25 1273.15 5000 38.52669 $sout$periclase T P logK 1 773.15 1000 39.99606 2 773.15 2000 39.92006 3 773.15 3000 39.84407 4 773.15 4000 39.76807 5 773.15 5000 39.69208 6 898.15 1000 34.95068 7 898.15 2000 34.88526 8 898.15 3000 34.81985 9 898.15 4000 34.75443 10 898.15 5000 34.68901 11 1023.15 1000 31.18117 12 1023.15 2000 31.12375 13 1023.15 3000 31.06632 14 1023.15 4000 31.00890 15 1023.15 5000 30.95147 16 1148.15 1000 28.26687 17 1148.15 2000 28.21569 18 1148.15 3000 28.16452 19 1148.15 4000 28.11335 20 1148.15 5000 28.06217 21 1273.15 1000 25.95305 22 1273.15 2000 25.90691 23 1273.15 3000 25.86076 24 1273.15 4000 25.81461 25 1273.15 5000 25.76846 $sout$water T P logK 2 773.15 1000 19.45590 3 773.15 2000 19.25955 4 773.15 3000 19.09379 5 773.15 4000 18.94215 6 773.15 5000 18.79959 7 898.15 1000 17.85178 8 898.15 2000 17.62581 9 898.15 3000 17.45754 10 898.15 4000 17.31002 11 898.15 5000 17.17446 12 1023.15 1000 16.71777 13 1023.15 2000 16.45989 14 1023.15 3000 16.28488 15 1023.15 4000 16.13803 16 1023.15 5000 16.00624 17 1148.15 1000 15.87914 18 1148.15 2000 15.59801 19 1148.15 3000 15.41570 20 1148.15 4000 15.26800 21 1148.15 5000 15.13826 22 1273.15 1000 15.23897 23 1273.15 2000 14.94236 24 1273.15 3000 14.75404 25 1273.15 4000 14.60513 26 1273.15 5000 14.47661 $sout$O2 T P logK 1 773.15 1000 5.847896 2 773.15 2000 5.245429 3 773.15 3000 4.922519 4 773.15 4000 4.660520 5 773.15 5000 4.425326 6 898.15 1000 8.000166 7 898.15 2000 6.809175 8 898.15 3000 6.399786 9 898.15 4000 6.120452 10 898.15 5000 5.888545 11 1023.15 1000 9.775211 12 1023.15 2000 8.220464 13 1023.15 3000 7.702246 14 1023.15 4000 7.395508 15 1023.15 5000 7.160975 16 1148.15 1000 11.053381 17 1148.15 2000 9.440739 18 1148.15 3000 8.850810 19 1148.15 4000 8.524758 20 1148.15 5000 8.291816 21 1273.15 1000 12.004199 22 1273.15 2000 10.462907 23 1273.15 3000 9.855069 24 1273.15 4000 9.529847 25 1273.15 5000 9.311444 $sout$quartz T P logK polymorph 1 773.15 1000 59.98315 1 2 773.15 2000 59.82636 1 3 773.15 3000 59.66982 1 4 773.15 4000 59.51354 1 5 773.15 5000 59.35751 1 6 898.15 1000 52.38141 2 7 898.15 2000 52.24009 1 8 898.15 3000 52.10441 1 9 898.15 4000 51.96893 1 10 898.15 5000 51.83366 1 11 1023.15 1000 46.70636 2 12 1023.15 2000 46.58526 2 13 1023.15 3000 46.46416 2 14 1023.15 4000 46.34306 2 15 1023.15 5000 46.22196 2 16 1148.15 1000 42.31476 2 17 1148.15 2000 42.20684 2 18 1148.15 3000 42.09893 2 19 1148.15 4000 41.99101 2 20 1148.15 5000 41.88310 2 21 1273.15 1000 38.82444 2 22 1273.15 2000 38.72712 2 23 1273.15 3000 38.62980 2 24 1273.15 4000 38.53248 2 25 1273.15 5000 38.43516 2 $sout$enstatite T P logK polymorph 1 773.15 1000 102.27188 1 2 773.15 2000 102.06057 1 3 773.15 3000 101.84926 1 4 773.15 4000 101.63796 1 5 773.15 5000 101.42665 1 6 898.15 1000 89.28362 1 7 898.15 2000 89.10172 1 8 898.15 3000 88.91982 1 9 898.15 4000 88.73792 1 10 898.15 5000 88.55602 1 11 1023.15 1000 79.57872 2 12 1023.15 2000 79.41894 2 13 1023.15 3000 79.25916 2 14 1023.15 4000 79.09938 2 15 1023.15 5000 78.93960 2 16 1148.15 1000 72.07106 2 17 1148.15 2000 71.92867 2 18 1148.15 3000 71.78629 2 19 1148.15 4000 71.64391 2 20 1148.15 5000 71.50152 2 21 1273.15 1000 66.10496 2 22 1273.15 2000 65.97655 2 23 1273.15 3000 65.84815 2 24 1273.15 4000 65.71975 2 25 1273.15 5000 65.59134 2 $sout$forsterite T P logK 1 773.15 1000 144.17163 2 773.15 2000 143.87577 3 773.15 3000 143.57992 4 773.15 4000 143.28406 5 773.15 5000 142.98821 6 898.15 1000 125.89986 7 898.15 2000 125.64518 8 898.15 3000 125.39050 9 898.15 4000 125.13582 10 898.15 5000 124.88114 11 1023.15 1000 112.24401 12 1023.15 2000 112.02044 13 1023.15 3000 111.79688 14 1023.15 4000 111.57331 15 1023.15 5000 111.34975 16 1148.15 1000 101.68300 17 1148.15 2000 101.48378 18 1148.15 3000 101.28455 19 1148.15 4000 101.08533 20 1148.15 5000 100.88610 21 1273.15 1000 93.29563 22 1273.15 2000 93.11596 23 1273.15 3000 92.93630 24 1273.15 4000 92.75663 25 1273.15 5000 92.57697 $property [1] "A" $basis H Mg O Si ispecies logact state SiO2 0 0 2 1 69 -5 aq MgO 0 1 1 0 2108 -5 cr H2O 2 0 1 0 1 0 liq O2 0 0 2 0 65 999 aq $species SiO2 MgO H2O O2 ispecies logact state name 1 1 0 0 0 2120 0 cr quartz 2 1 1 0 0 2008 0 cr enstatite 3 1 2 0 0 2031 0 cr forsterite $T numeric(0) $P numeric(0) $vars [1] "T" "P" $vals $vals[[1]] [1] 500 625 750 875 1000 $vals[[2]] [1] 1000 2000 3000 4000 5000 $values $values$`2120` [,1] [,2] [,3] [,4] [,5] [1,] -3.633236 -3.847577 -3.974385 -4.083840 -4.186296 [2,] -3.692253 -4.104262 -4.258527 -4.372558 -4.472678 [3,] -3.766234 -4.292294 -4.482408 -4.605574 -4.706744 [4,] -3.928628 -4.472183 -4.683999 -4.811501 -4.910012 [5,] -4.138992 -4.657926 -4.874081 -4.999609 -5.091529 $values$`2008` [,1] [,2] [,3] [,4] [,5] [1,] -6.340560 -6.533429 -6.639012 -6.727494 -6.809236 [2,] -6.740728 -7.127899 -7.262965 -7.357995 -7.439321 [3,] -7.075048 -7.582361 -7.753728 -7.858147 -7.940570 [4,] -7.439197 -7.966046 -8.161156 -8.271952 -8.353757 [5,] -7.811530 -8.315399 -8.516488 -8.626951 -8.703805 $values$`2031` [,1] [,2] [,3] [,4] [,5] [1,] -9.436868 -9.63829 -9.752426 -9.849461 -9.939757 [2,] -10.075168 -10.46970 -10.612131 -10.714524 -10.803214 [3,] -10.590930 -11.10461 -11.282333 -11.393113 -11.481898 [4,] -11.094117 -11.62663 -11.827413 -11.943878 -12.031352 [5,] -11.573913 -12.08289 -12.289095 -12.404669 -12.486636
# equilibrium constants of formation reactions affinity(property="logK")
energy.args: temperature is 25 C energy.args: pressure is Psat subcrt: 7 species at 298.15 K and 1 bar (wet) subcrt: 2 phases for quartz ... phase 1 is stable subcrt: 3 phases for enstatite ... phase 1 is stable $sout $sout$SiO2 logK 1 146.0076 $sout$periclase logK 1 99.75194 $sout$water logK 2 41.55247 $sout$O2 logK 1 -2.898308 $sout$quartz logK polymorph 1 150.0069 1 $sout$enstatite logK polymorph 1 255.768 1 $sout$forsterite logK 1 360.3197 $property [1] "logK" $basis H Mg O Si ispecies logact state SiO2 0 0 2 1 69 -5 aq MgO 0 1 1 0 2108 -5 cr H2O 2 0 1 0 1 0 liq O2 0 0 2 0 65 999 aq $species SiO2 MgO H2O O2 ispecies logact state name 1 1 0 0 0 2120 0 cr quartz 2 1 1 0 0 2008 0 cr enstatite 3 1 2 0 0 2031 0 cr forsterite $T [1] 298.15 $P [1] "Psat" $vars character(0) $vals $vals[[1]] [1] NA $values $values$`2120` [1] 3.999284 $values$`2008` [1] 10.00847 $values$`2031` [1] 14.8082
# standard molal Gibbs energies of species, # user units (default: cal/mol) affinity(property="G.species")
energy.args: temperature is 25 C energy.args: pressure is Psat subcrt: 7 species at 298.15 K and 1 bar (wet) subcrt: 2 phases for quartz ... phase 1 is stable subcrt: 3 phases for enstatite ... phase 1 is stable $sout $sout$SiO2 G 1 -199190 $sout$periclase G 1 -136086 $sout$water G 2 -56687.71 $sout$O2 G 1 3954 $sout$quartz G polymorph 1 -204646 1 $sout$enstatite G polymorph 1 -348930 1 $sout$forsterite G 1 -491564 $property [1] "G.species" $basis H Mg O Si ispecies logact state SiO2 0 0 2 1 69 -5 aq MgO 0 1 1 0 2108 -5 cr H2O 2 0 1 0 1 0 liq O2 0 0 2 0 65 999 aq $species SiO2 MgO H2O O2 ispecies logact state name 1 1 0 0 0 2120 0 cr quartz 2 1 1 0 0 2008 0 cr enstatite 3 1 2 0 0 2031 0 cr forsterite $T [1] 298.15 $P [1] "Psat" $vars character(0) $vals $vals[[1]] [1] NA $values $values$`2120` [1] -204646 $values$`2008` [1] -348930 $values$`2031` [1] -491564
# standard molal Gibbs energies of reactions affinity(property="G")
energy.args: temperature is 25 C energy.args: pressure is Psat subcrt: 7 species at 298.15 K and 1 bar (wet) subcrt: 2 phases for quartz ... phase 1 is stable subcrt: 3 phases for enstatite ... phase 1 is stable $sout $sout$SiO2 G 1 -199190 $sout$periclase G 1 -136086 $sout$water G 2 -56687.71 $sout$O2 G 1 3954 $sout$quartz G polymorph 1 -204646 1 $sout$enstatite G polymorph 1 -348930 1 $sout$forsterite G 1 -491564 $property [1] "G" $basis H Mg O Si ispecies logact state SiO2 0 0 2 1 69 -5 aq MgO 0 1 1 0 2108 -5 cr H2O 2 0 1 0 1 0 liq O2 0 0 2 0 65 999 aq $species SiO2 MgO H2O O2 ispecies logact state name 1 1 0 0 0 2120 0 cr quartz 2 1 1 0 0 2008 0 cr enstatite 3 1 2 0 0 2031 0 cr forsterite $T [1] 298.15 $P [1] "Psat" $vars character(0) $vals $vals[[1]] [1] NA $values $values$`2120` [1] -5456 $values$`2008` [1] -13654 $values$`2031` [1] -20202
# a T,P-transect # (fluid pressure from Helgeson et al., 2009 Fig. 7) affinity(T=c(25, 110, 115, 215), P=c(11, 335, 500, 1450))
energy.args: variable 1 is T at 4 values from 298.15 to 488.15 K energy.args: variable 2 is P at 4 values from 11 to 1450 bar subcrt: 7 species at 4 values of T and P (wet) subcrt: 2 phases for quartz ... phase 1 is stable subcrt: 3 phases for enstatite ... phase 1 is stable $sout $sout$SiO2 T P logK 1 298.15 11 146.00478 2 383.15 335 114.22401 3 388.15 500 112.76114 4 488.15 1450 90.20183 $sout$periclase T P logK 1 298.15 11 99.74997 2 383.15 335 77.94258 3 388.15 500 76.93857 4 488.15 1450 61.51687 $sout$water T P logK 2 298.15 11 41.54931 3 383.15 335 33.17313 4 388.15 500 32.76421 5 488.15 1450 26.90014 $sout$O2 T P logK 1 298.15 11 -2.9036504 2 383.15 335 -0.8334262 3 388.15 500 -0.7889134 4 488.15 1450 0.9725953 $sout$quartz T P logK polymorph 1 298.15 11 150.00291 1 2 383.15 335 117.17548 1 3 388.15 500 115.65171 1 4 488.15 1450 92.37662 1 $sout$enstatite T P logK polymorph 1 298.15 11 255.7625 1 2 383.15 335 199.7974 1 3 388.15 500 197.2148 1 4 488.15 1450 157.5882 1 $sout$forsterite T P logK 1 298.15 11 360.3120 2 383.15 335 281.4768 3 388.15 500 277.8399 4 488.15 1450 222.0372 $property [1] "A" $basis H Mg O Si ispecies logact state SiO2 0 0 2 1 69 -5 aq MgO 0 1 1 0 2108 -5 cr H2O 2 0 1 0 1 0 liq O2 0 0 2 0 65 999 aq $species SiO2 MgO H2O O2 ispecies logact state name 1 1 0 0 0 2120 0 cr quartz 2 1 1 0 0 2008 0 cr enstatite 3 1 2 0 0 2031 0 cr forsterite $T numeric(0) $P numeric(0) $vars [1] "T" "P" $vals $vals[[1]] [1] 25 110 115 215 $vals[[2]] [1] 11 335 500 1450 $values $values$`2120` [1] -1.001875 -2.048531 -2.109430 -2.825209 $values$`2008` [1] 0.007779446 -2.369195254 -2.484915429 -4.130531785 $values$`2031` [1] -0.1927148 -3.6323289 -3.7983744 -6.1984174