forked from justinnhli/supcrt92
-
Notifications
You must be signed in to change notification settings - Fork 0
/
sktp1.tab
190 lines (110 loc) · 9.61 KB
/
sktp1.tab
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
***** SUPCRT92: input/output specifications for this run
USER-SPECIFIED CON FILE containing
T-P-D grid & option switches: sktp1.con
USER-SPECIFIED RXN FILE containing
chemical reactions: skarn.rxn
THERMODYNAMIC DATABASE: dprons92.dat
SUPCRT-GENERATED TAB FILE containing
tabulated reaction properties (this file): sktp1.tab
SUPCRT-GENERATED PLT FILES containing
reaction properties for x-y plots: sktp1.kxy etc.
***** summary of option switches
isat, iopt, iplot, univar, noninc: 0 2 1 0 0
***** summary of state conditions
ISOBARS(bars) : min, max, increment: 500.0000 5000.0000 4500.0000
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
PRES(bars) TEMP(degC) DH2O(g/cc) LOG K (cal) (cal) (cal/K) (cc) (cal/K)
---------- ---------- ---------- ---------- ---------- ---------- ---------- ---------- ----------
1.000 25.000 0.997 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
PRES(bars) TEMP(degC) DH2O(g/cc) LOG K (cal) (cal) (cal/K) (cc) (cal/K)
---------- ---------- ---------- ---------- ---------- ---------- ---------- ---------- ----------
500.000 0.000 1.024 83.189 -103974. -142570. -137.0 64.4 -234.9
500.000 100.000 0.980 51.487 -87909. -154949. -176.5 57.4 -91.8
500.000 200.000 0.897 31.958 -69188. -163355. -196.6 62.5 -78.3
500.000 300.000 0.777 18.597 -48772. -171046. -211.3 75.5 -79.3
500.000 400.000 0.578 8.563 -26374. *** DELTA G ONLY (CHARGED AQUEOUS SPECIES) ***
500.000 500.000 0.257 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
500.000 587.811 0.170 PHASE TRANSITION #1 for QUARTZ
500.000 556.850 0.190 PHASE TRANSITION #1 for CHALCOPYRITE
500.000 600.000 0.164 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
500.000 656.850 0.142 PHASE TRANSITION #2 for CHALCOPYRITE
500.000 700.000 0.130 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
500.000 800.000 0.110 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
500.000 900.000 0.097 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
500.000 1000.000 0.087 *** BEYOND RANGE OF APPLICABILITY OF AQUEOUS SPECIES EQNS ***
5000.000 0.000 *** BEYOND RANGE OF APPLICABILITY OF H2O EQUATION OF STATE **
5000.000 100.000 1.111 48.039 -82023. -150975. -181.7 52.4 -92.0
5000.000 200.000 1.056 28.983 -62748. -159861. -202.8 57.7 -86.4
5000.000 300.000 0.999 15.873 -41628. -168290. -219.0 62.5 -82.1
5000.000 400.000 0.938 6.190 -19067. -176266. -231.8 67.8 -77.5
5000.000 500.000 0.876 -1.315 4651. -183777. -242.2 73.6 -72.5
5000.000 556.850 0.841 PHASE TRANSITION #1 for CHALCOPYRITE
5000.000 600.000 0.815 -7.278 29076. -186320. -245.4 79.8 -51.4
5000.000 656.850 0.781 PHASE TRANSITION #2 for CHALCOPYRITE
5000.000 700.000 0.756 -12.089 53829. -190406. -249.8 86.5 TRANSITION
5000.000 704.694 0.753 PHASE TRANSITION #1 for QUARTZ
5000.000 800.000 0.702 -16.033 78727. -193557. -252.6 94.7 -50.4
5000.000 900.000 0.653 *** CAUTION: BEYOND T LIMIT OF CP COEFFS FOR A MINERAL OR GAS ***
5000.000 900.000 0.653 -19.415 104220. -198657. -257.2 101.9 -51.9
5000.000 1000.000 0.609 -22.342 130157. -203967. -261.5 108.4 -54.3