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CHAPTER 6
173
Hydrometallurgy
174
Software and databases for thermodynamic calculations
175
Hydrometallurgy
EpH-Web diagram
Cu-H2O, 298.15 K
m = 1 e-6
1.6
1.4
1.2
1
.8 CuO2[2-]
Cu[2+]
.6 Cu(OH) 2(S)
E(volts)
.4
.2 Cu[+]
0 Cu2 O(s)
-.2
-.4 Cu(s)
-.6
-.8
-1
-1.2
-2 0 2 4 6 8 10 12 14 16
pH
EpH-Web diagram
Fe-H2O, 298.15 K
m = 1e-6
1.6
Fe[3+]
1.4
1.2
1 Fe zO3 (S)
.8
.6
E (volts)
.4
.2 Fe[2+]
0
-.2
-.4
FeOH[+]
-.6 Fe3 O4(S)
-.8 Fe(OHz)(S)
Fe(S)
-1
-1.2
-2 0 2 4 6 8 10 12 14 16
pH
Fig. 6.3. Pourbaix diagrams of the Cu–H 2 O and Fe–H 2 O system obtained using the
Fact-Web [9].
176
Software and databases for thermodynamic calculations
Al–Mg
700
600 Liquid
Temperature (°C)
500
FCC_A1
AlMg_GAMMA HCP_A3
400
Al30Mg23
300
200
Al140Mg89
100
0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
mole Mg/(Al+Mg)
KCl - Ni Cl 2
1000
B Sal HlIquid
1 bar
600
B Sal Hlquid + KCI(S)
400
KHICI(S)
200
0
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
mole NiCl 1/(KCl+NiCl2 )
KNO2 - KOH
404°
400
130°
100
KNO (s) + K(OH)(NO2 )(s)
0
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
mole KOH/(KNO3+KOH)
177
Hydrometallurgy
thermal capacity (C). The current version HSC 6.1 operates under
Windows ® . The system was developed by Outokumpu Research
Centre in Pori, Finland, in 1981 and has been greatly changed since
then. The version of the program 5.11 has 14 application
possibilities, Fig. 6.5, of which the application most important for
hydrometallurgy is the calculation of reaction equations, material
and heat balance, calculation of equilibrium compositions,
electrochemical equilibria, plotting and displaying E–pH diagrams,
plotting of species diagrams, etc.
At the present time, the database contains data on approximately
17,000 chemical substances. The entire system is organised in
modules enabling independent activities. They are:
• equilibrium module;
• module of the mass/enthalpy equilibrium;
• Excel module enabling easy operations with calculations and
imaging;
• tabulation and drawing thermodynamic parameters of the
individual components;
• calculation of mineralogy and elemental composition;
178
Software and databases for thermodynamic calculations
179
Hydrometallurgy
14
37
3 14
1 17
28
6
12 22
6 12
Eh/V
0
36 12
35 42
33 28
16
33
32 33
29
-1 32
19 20
29
1 18
34
1
0 2 4 6 8 10 12 14
pH
Fig. 6.6. E–pH diagram of the Fe–S–H2O system at 200 °C, calculated by the MTDATA
system.
1
COPPER HEAP LEACH EXAMPLE
17 33
18
2 19 22
27
24
26 64 21
28
29
60
65
Fig. 6.7. Flow diagram of copper heap leaching in created by METSIM software.
180
Software and databases for thermodynamic calculations
-10
Scorodite
H3 AsO4
-20
Log f O2 (g)
-30 -
H2AsO 4
-- ---
-40 HAsO4 AsO4
As(OH)3
-50 -
As(OH) 4
Orpiment
-
-60 AsO2 OH
Realger Arsenopyrite
0 2 4 6 8 10 12 14
pH
Fig. 6.9. Diagram of the As–Fe–S–H 2O system at 100°C generated by GWB software.
181
Hydrometallurgy
-10
CuOH+ Malachile
-20 ++
Cu
log f O2 (aq)
-30
-40
Caprice
-
CuCl 2
-50
-60
Copper
-70
60°C
-80
0 2 4 6 8 10 12 14
pH
Fig. 6.10. Redox–pH diagram. Effect of chlorides on the formation of copper complexes
at 60°C at f CO2 = 1.
200
Clinozoisite
Margarite Prehnite
Diaspore
150
Clinoptil-Ca
T (°°C)
100
Muscovite
Gibbsite
Clinoptil-K
50
Kaolinite Mordenite-K
0
-4 -3 -2
log a SiO2 (aq)
Fig. 6.11 Diagram of the stability of aluminosilicate in the presence of SiO 2 in the
temperature range 0–200°C.
182
Software and databases for thermodynamic calculations
Table 6.1. Price list of several programs and databases for hydrometallurgical applications
S y s te m Pric e
$6000
S GTE $8500
MTDATA (fo r
£600
a q ue o us so lutio ns)
a c c o rd ing to a c c o rd ing to
METS IM
a gre e me nt a gre e me nt
References
1. Havlík T., Kammel R.: Chemické listy, 89, 1995, 603–610.
2. STN Database Catalog – the world premier on-line service for sci-tech in-
formation, FIZ Karlsruhe, January 2003.
3. Bale Ch.W., Eriksson G.: Canadian Metallurgical Quarterly, 29, 2, 1990,
105–132
4. http://www.sgte.org/
5. Bale Ch.W. a kol.: FactSage thermochemical software and databases, Calphad,
26, 2, 2002, 189–228
6. Thermfact/CRCT (Montreal, Canada) http://www.crct.polymtl.ca
7. GTT-Technologies (Aachen, Germany) http://www.gtt-technologies.de
8. http://www.esm-software.com/
9. http://www.factsage.com/
10. Roine A.: HSC Chemistry for Windows, Outokumpu, ver. 5.0, 2002
11. Davies R.H. a kol: MTDATA – Thermodynamic and phase equilibrium software
from the National Physical Laboratory, Calphad, 26, 2, 2002, 229–271
12. Swanson V.N.: Modelling heap leach operations with METSIM, In: Recent
Trends In Heap Leaching Conference, Bendigo, Victoria, Australia, 27–29
September 1994
13. http://members.ozemail.com.au/~ozmetsim/met2/http://www.rockware.com/
catalog/pages/gwb
183