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sktd1.tab
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sktd1.tab
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***** SUPCRT92: input/output specifications for this run
USER-SPECIFIED CON FILE containing
T-P-D grid & option switches: sktd1.con
USER-SPECIFIED RXN FILE containing
chemical reactions: skarn.rxn
THERMODYNAMIC DATABASE: dprons92.dat
SUPCRT-GENERATED TAB FILE containing
tabulated reaction properties (this file): sktd1.tab
SUPCRT-GENERATED PLT FILES containing
reaction properties for x-y plots: sktd1.kxy etc.
***** summary of option switches
isat, iopt, iplot, univar, noninc: 0 1 1 0 0
***** summary of state conditions
ISOCHORES(g/cc): min, max, increment: 0.4000 1.0000 0.3000
TEMP(degC) range: min, max, increment: 0.0000 1000.0000 100.0000
************************************ REACTION 1 ************************************
REACTION TITLE:
skarn reaction
REACTION STOICHIOMETRY:
COEFF. NAME FORMULA
------- -------------------- --------------------
-1.000 ANDRADITE Ca3Fe2Si3O12
-3.000 CARBON-DIOXIDE CO2,g
-4.000 H2S,aq H2S(0)
-2.000 Cu+ Cu(+)
3.000 QUARTZ SiO2
3.000 CALCITE CaCO3
2.000 CHALCOPYRITE CuFeS2
2.000 H+ H(+)
3.000 H2O H2O
STANDARD STATE PROPERTIES OF THE SPECIES AT 25 DEG C AND 1 BAR
...... MINERALS ......
DELTA G DELTA H S V Cp
NAME (cal/mol) (cal/mol) (cal/mol/K) (cc/mol) (cal/mol/K)
-------------------- ------------- ------------- ------------- ------------- -------------
ANDRADITE -1296819. -1380345. 70.130 131.850 83.4
QUARTZ -204646. -217650. 9.880 22.688 10.6
CALCITE -269880. -288552. 22.150 36.934 19.6
CHALCOPYRITE -44900. -44453. 31.150 42.830 23.1
MAIER-KELLY COEFFICIENTS PHASE TRANSITION DATA
NAME a(10**0) b(10**3) c(10**-5) T limit (C) Htr (cal/mol) Vtr (cc/mol) dPdTtr (bar/K)
-------------------- ---------- ---------- ---------- ----------- ------------- -------------- --------------
ANDRADITE 113.532 15.636 -30.889 826.85
QUARTZ 11.220 8.200 -2.700 574.85 290. 0.372 38.500
post-transition 1 14.410 1.940 0.000 1726.85
CALCITE 24.980 5.240 -6.200 926.85
CHALCOPYRITE 20.790 12.800 -1.340 556.85 2405.
post-transition 1 -141.400 210.000 0.000 656.85 0.
post-transition 2 41.220 0.000 0.000 926.85
...... GASES ......
DELTA G DELTA H S V Cp
NAME (cal/mol) (cal/mol) (cal/mol/K) (cc/mol) (cal/mol/K)
-------------------- ------------- ------------- ------------- ------------- -------------
CO2,g -94254. -94051. 51.085 0. 8.9
MAIER-KELLY COEFFICIENTS
NAME a(10**0) b(10**3) c(10**-5) T limit (C)
-------------------- ---------- ---------- ---------- ----------
CO2,g 10.570 2.100 -2.060 2226.85
...... AQUEOUS SPECIES ......
DELTA G DELTA H S V Cp
NAME (cal/mol) (cal/mol) (cal/mol/K) (cc/mol) (cal/mol/K)
-------------------- ------------- ------------- ------------- ------------- -------------
H2S,aq -6673. -9001. 30.000 35.0 42.8
Cu+ 11950. 17132. 9.700 -8.1 13.7
H+ 0. 0. 0.000 0.0 0.0
H2O -56688. -68317. 16.712 18.1 18.0
EQUATION-OF-STATE COEFFICIENTS
NAME a1(10**1) a2(10**-2) a3(10**0) a4(10**-4) c1(10**0) c2(10**-4) omega(10**-5)
-------------------- ------------ ------------ ------------ ------------ ------------ ------------ -------------
H2S,aq 6.5097 6.7724 5.9646 -3.0590 32.3000 4.7300 -0.1000
Cu+ 0.7835 -5.8682 8.0565 -2.5364 17.2831 -0.2439 0.3351
H+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
STANDARD STATE PROPERTIES OF THE REACTION AT 25 DEG C AND 1 BAR
DELTA G DELTA H DELTA S DELTA V DELTA Cp
DH2O(g/cc) TEMP(degC) PRES(bars) LOG K (cal) (cal) (cal/K) (cc) (cal/K)
---------- ---------- ---------- ---------- ---------- ---------- ---------- ---------- ----------
0.997 25.000 1.000 74.084 -101068. -148224. -154.3 63.3 -118.0
STANDARD STATE PROPERTIES OF THE REACTION AT ELEVATED TEMPERATURES AND PRESSURES
DELTA G DELTA H DELTA S DELTA V DELTA Cp
DH2O(g/cc) TEMP(degC) PRES(bars) LOG K (cal) (cal) (cal/K) (cc) (cal/K)
---------- ---------- ---------- ---------- ---------- ---------- ---------- ---------- ----------
0.400 0.000 *** BEYOND RANGE OF APPLICABILITY OF H2O EQUATION OF STATE **
0.400 100.000 T-DH2O FALLS WITHIN LIQ-VAP T-DH2O DOME
0.400 200.000 T-DH2O FALLS WITHIN LIQ-VAP T-DH2O DOME
0.400 300.000 T-DH2O FALLS WITHIN LIQ-VAP T-DH2O DOME
0.400 400.000 311.545 7.797 -24016. *** DELTA G ONLY (CHARGED AQUEOUS SPECIES) ***
0.400 500.000 690.311 0.299 -1057. *** DELTA G ONLY (CHARGED AQUEOUS SPECIES) ***
0.400 556.850 910.667 PHASE TRANSITION #1 for CHALCOPYRITE
0.400 600.000 1076.914 -5.788 23123. -204659. -259.5 -166.3 TRANSITION
0.400 603.101 1088.802 PHASE TRANSITION #1 for QUARTZ
0.400 656.850 1293.381 PHASE TRANSITION #2 for CHALCOPYRITE
0.400 700.000 1455.379 -10.684 47572. -201252. -254.5 -87.5 -75.4
0.400 800.000 1822.744 -14.745 72405. -199969. -252.7 -32.0 -37.3
0.400 900.000 2179.187 *** CAUTION: BEYOND T LIMIT OF CP COEFFS FOR A MINERAL OR GAS ***
0.400 900.000 2179.187 -18.185 97617. -199860. -252.6 25.6 -29.7
0.400 1000.000 2525.643 -21.189 123439. -202965. -255.5 80.7 -45.0
0.700 0.000 *** BEYOND RANGE OF APPLICABILITY OF H2O EQUATION OF STATE **
0.700 100.000 T-DH2O FALLS WITHIN LIQ-VAP T-DH2O DOME
0.700 200.000 T-DH2O FALLS WITHIN LIQ-VAP T-DH2O DOME
0.700 300.000 T-DH2O FALLS WITHIN LIQ-VAP T-DH2O DOME
0.700 400.000 1052.264 8.387 -25834. -179969. -227.2 68.7 -105.0
0.700 500.000 2087.708 0.206 -727. -185982. -238.1 78.4 -77.5
0.700 556.850 2664.321 PHASE TRANSITION #1 for CHALCOPYRITE
0.700 600.000 3093.223 -6.333 25302. -187401. -242.3 85.0 -49.7
0.700 673.530 3804.728 PHASE TRANSITION #1 for QUARTZ
0.700 656.850 3645.524 PHASE TRANSITION #2 for CHALCOPYRITE
0.700 700.000 4054.691 -11.606 51681. -188963. -246.1 91.4 TRANSITION
0.700 800.000 4969.760 -16.019 78659. -193569. -252.6 94.8 -50.3
0.700 900.000 5840.654 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
0.700 1000.000 6671.334 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
1.000 0.000 4.373 83.833 -104778. -144747. -142.1 71.7 -170.1
1.000 100.000 1008.016 51.081 -87216. -154365. -176.8 56.7 -94.7
1.000 200.000 2971.071 30.295 -65589. -161538. -200.3 59.5 -85.7
1.000 300.000 5048.592 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
1.000 400.000 7017.865 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
1.000 500.000 8836.933 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
1.000 556.850 9805.265 PHASE TRANSITION #1 for CHALCOPYRITE
1.000 600.000 10510.505 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
1.000 656.850 11403.102 PHASE TRANSITION #2 for CHALCOPYRITE
1.000 700.000 12054.720 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
1.000 800.000 13487.447 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
1.000 900.000 14825.419 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
1.000 988.972 15948.221 PHASE TRANSITION #1 for QUARTZ
1.000 1000.000 16083.441 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***