Inspecting thermodynamic databases
Contents
Inspecting thermodynamic databases#
Written by Allan Leal (ETH Zurich) on Jan 4th, 2022
Attention
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This tutorial demonstrates how a thermodynamic database can be inspected programmatically using Reaktoro’s Python API. For this, we will consider the cemdata18 database supported in ThermoFun.
So, let’s get started by creating an object of class ThermoFunDatabase:
from reaktoro import *
db = ThermoFunDatabase("cemdata18")
We’ll use this db object throughout this tutorial to demonstrate all inspection capabilities available in class Database (yes, ThermoFunDatabase is a derived class from Database)!
Inspecting the species in the database#
Let’s loop through all species in this database object and print its name, chemical formula, and molar mass:
print(f"{'Species':<20}{'Formula':<60}{'Molar Mass (kg/mol)':<20}")
for species in db.species():
print(f"{species.name():<20}{species.formula().str():<60}{species.molarMass():<20.6f}")
Species Formula Molar Mass (kg/mol)
5CA (CaO)1.25(SiO2)1(Al2O3)0.125(H2O)1.625 0.172201
5CNA (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 0.183192
Al(SO4)+ Al(SO4)+ 0.123046
Al(SO4)2- Al(SO4)2- 0.219111
Al+3 Al+3 0.026980
AlO+ AlO+ 0.042980
AlO2- AlO2- 0.058981
AlO2H@ AlO2H@ 0.059988
AlOH+2 Al(OH)+2 0.043988
AlOHam Al(OH)3 0.078004
AlOHmic Al(OH)3 0.078004
AlSiO5-3 AlSiO5-3 0.135066
Amor-Sl SiO2 0.060084
Anh CaSO4 0.136143
Arg CaCO3 0.100087
Brc Mg(OH)2 0.058320
C12A7 (CaO)12(Al2O3)7 1.386658
C2AClH5 Ca2AlCl(OH)6(H2O)2 0.280665
C2AH65 Ca2Al(OH)7(H2O)3 0.280235
C2AH7.5 Ca2Al2(OH)10(H2O)2.5 0.349231
C2S (CaO)2SiO2 0.172239
C3A (CaO)3Al2O3 0.270193
C3AFS0.84H4.32 (AlFe|3|O3)[Ca3O3(SiO2)0.84(H2O)4.32] 0.427354
C3AH6 Ca3Al2O6(H2O)6 0.378285
C3AS0.41H5.18 Ca3Al2O6(SiO2)0.41(H2O)5.18 0.388147
C3AS0.84H4.32 (AlAlO3)[Ca3O3(SiO2)0.84(H2O)4.32] 0.398490
C3FH6 Ca3Fe|3|2O6(H2O)6 0.436012
C3FS0.84H4.32 (Fe|3|Fe|3|O3)[Ca3O3(SiO2)0.84(H2O)4.32] 0.456217
C3FS1.34H3.32 Ca3Fe|3|2O6(SiO2)1.34(H2O)3.32 0.468244
C3S (CaO)3SiO2 0.228316
C4AClH10 Ca4Al2Cl2(OH)12(H2O)4 0.561330
C4AF (CaO)4(Al2O3)(Fe|3|2O3) 0.485959
C4AH11 Ca4Al2(OH)14(H2O)4 0.524439
C4AH13 Ca4Al2(OH)14(H2O)6 0.560470
C4AH19 Ca4Al2(OH)14(H2O)12 0.668562
C4AsClH12 Ca4Al2Cl(SO4)0.5(OH)12(H2O)6 0.609940
C4FH13 Ca4Fe|3|2(OH)14(H2O)6 0.618197
CA CaOAl2O3 0.158039
CA2 CaO(Al2O3)2 0.260000
CAH10 CaOAl2O3(H2O)10 0.338192
CH4 C|-4|H4 0.016043
CH4@ C|-4|H4@ 0.016043
CO2 CO2 0.044010
CO2@ CO2@ 0.044010
CO3-2 CO3-2 0.060010
CSH3T-T2C ((CaO)0.75(SiO2)0.5(H2O)1.25)2 0.189239
CSH3T-T5C ((CaO)1(SiO2)1(H2O)2)1.25 0.190240
CSH3T-TobH (CaO)1(SiO2)1.5(H2O)2.5 0.191242
CSHQ-JenD (CaO)1.5(SiO2)0.6667(H2O)2.5 0.169213
CSHQ-JenH (CaO)1.3333(SiO2)1(H2O)2.1667 0.173886
CSHQ-TobD ((CaO)1.25(SiO2)1(H2O)2.75)0.6667 0.119821
CSHQ-TobH (CaO)0.6667(SiO2)1(H2O)1.5 0.124494
Ca(CO3)@ CaCO3@ 0.100087
Ca(HCO3)+ Ca(HCO3)+ 0.101094
Ca(HSiO3)+ Ca(HSiO3)+ 0.117169
Ca(SO4)@ CaSO4@ 0.136143
Ca+2 Ca+2 0.040077
CaOH+ Ca(OH)+ 0.057085
CaSiO3@ CaSiO3@ 0.116162
Cal CaCO3 0.100087
Cl- Cl- 0.035454
ClO4- Cl|7|O4- 0.099451
Cls SrSO4 0.183685
Dis-Dol CaMg(CO3)2 0.184401
ECSH1-KSH ((KOH)2.5SiO2H2O)0.2 0.043673
ECSH1-NaSH ((NaOH)2.5SiO2H2O)0.2 0.035618
ECSH1-SH (SiO2H2O)1 0.078100
ECSH1-SrSH ((Sr(OH)2)1SiO2H2O)1 0.199734
ECSH1-TobCa ((Ca(OH)2)0.8333SiO2H2O)1 0.139841
ECSH2-JenCa ((Ca(OH)2)1.6667SiO2H2O)0.6 0.120954
ECSH2-KSH ((KOH)2.5SiO2H2O)0.2 0.043673
ECSH2-NaSH ((NaOH)2.5SiO2H2O)0.2 0.035618
ECSH2-SrSH ((Sr(OH)2)1SiO2H2O)1 0.199734
ECSH2-SrSH(ACW) ((Sr(OH)2)1SiO2H2O)1 0.199734
ECSH2-TobCa ((Ca(OH)2)0.8333SiO2H2O)1 0.139841
Ettringite13_des Ca6Al2(SO4)3(OH)12(H2O)7 0.912820
Ettringite9_des Ca6Al2(SO4)3(OH)12(H2O)3 0.840759
Fe Fe|0| 0.055845
Fe(CO3)@ FeCO3@ 0.115854
Fe(HCO3)+ FeHCO3+ 0.116861
Fe(HSO4)+ FeHSO4+ 0.152917
Fe(HSO4)+2 Fe|3|HSO4+2 0.152916
Fe(SO4)+ Fe|3|(SO4)+ 0.151909
Fe(SO4)2- Fe|3|(SO4)2- 0.247975
Fe(SO4)@ Fe(SO4)@ 0.151910
Fe+2 Fe+2 0.055844
Fe+3 Fe|3|+3 0.055843
Fe-ettringite Ca6Fe|3|2(SO4)3(OH)12(H2O)26 1.312838
Fe-ettringite05 Ca3Fe|3|(SO4)1.5(OH)6(H2O)13 0.656419
Fe-hemicarbonate Ca3O3Fe|3|2O3(CaCO3)0.5(CaO2H2)0.5(H2O)9.5 0.586156
Fe-monosulph05 Ca2Fe|3|S0.5O5(H2O)6 0.340123
Fe-monosulphate Ca4Fe|3|2SO10(H2O)12 0.680247
FeCl+ FeCl+ 0.091297
FeCl+2 Fe|3|Cl+2 0.091297
FeCl2+ Fe|3|Cl2+ 0.126750
FeCl3@ Fe|3|Cl3@ 0.162204
FeO+ Fe|3|O+ 0.071844
FeO2- Fe|3|O2- 0.087844
FeO2H@ Fe|3|O2H@ 0.088852
FeOH+ FeOH+ 0.072852
FeOH+2 Fe|3|(OH)+2 0.072851
FeOOHmic Fe|3|OOH 0.088852
Femonocarbonate Ca4O4Fe|3|2O3CO2(H2O)12 0.644191
Gbs Al(OH)3 0.078004
Gp CaSO4(H2O)2 0.172173
Gr C|0| 0.012011
Gt Fe|3|O(OH) 0.088852
H+ H+ 0.001007
H2 H|0|2 0.002016
H2@ H|0|2@ 0.002016
H2O H2O 0.018015
H2O@ H2O@ 0.018015
H2S H2S|-2| 0.034083
H2S@ H2S|-2|@ 0.034083
HCN@ HC|-1|N|0|@ 0.027025
HCO3- HCO3- 0.061017
HS- HS|-2|- 0.033075
HSO3- HS|4|O3- 0.081074
HSO4- HS|6|O4- 0.097073
HSiO3- HSiO3- 0.077092
Hem Fe|3|2O3 0.159688
INFCA (CaO)1(SiO2)1.1875(Al2O3)0.15625(H2O)1.65625 0.173197
INFCN (CaO)1(SiO2)1.5(Na2O)0.3125(H2O)1.1875 0.186965
INFCNA (CaO)1(SiO2)1.1875(Al2O3)0.15625(Na2O)0.34375(H2O)1.3125 0.188309
Jennite (SiO2)1(CaO)1.666667(H2O)2.1 0.191379
K(SO4)- KSO4- 0.135163
K+ K+ 0.039098
K2O K2O 0.094196
K2SO4 K2SO4 0.174261
KOH@ KOH@ 0.056106
KSiOH ((KOH)2.5SiO2H2O)0.2 0.043673
Kln Al2Si2O5(OH)4 0.258160
Lim CaO 0.056077
M075SH Mg1.5Si2O5.5(H2O)2.5 0.225663
M15SH Mg1.5SiO3.5(H2O)2.5 0.165579
M4A-OH-LDH Mg4Al2(OH)14(H2O)3 0.443332
M6A-OH-LDH Mg6Al2(OH)18(H2O)3 0.559971
M8A-OH-LDH Mg8Al2(OH)22(H2O)3 0.676611
Mag FeFe|3|2O4 0.231533
Melanterite FeSO4(H2O)7 0.278017
Mg(CO3)@ Mg(CO3)@ 0.084314
Mg(HCO3)+ Mg(HCO3)+ 0.085321
Mg(HSiO3)+ Mg(HSiO3)+ 0.101396
Mg+2 Mg+2 0.024304
Mg2AlC0.5OH Mg2Al(OH)6(CO3)0.5(H2O)2 0.243671
Mg2FeC0.5OH Mg2Fe|3|(OH)6(CO3)0.5(H2O)2 0.272534
Mg3AlC0.5OH Mg3Al(OH)8(CO3)0.5(H2O)2.5 0.310998
Mg3FeC0.5OH Mg3Fe|3|(OH)8(CO3)0.5(H2O)2.5 0.339862
MgOH+ Mg(OH)+ 0.041312
MgSO4@ Mg(SO4)@ 0.120370
Mgs MgCO3 0.084314
N2 N|0|2 0.028013
N2@ N|0|2@ 0.028013
NH3@ N|-3|H3@ 0.017031
NH4+ N|-3|H4+ 0.018038
NO3- NO3- 0.062005
Na(CO3)- NaCO3- 0.082999
Na(HCO3)@ NaHCO3@ 0.084007
Na(SO4)- Na(SO4)- 0.119055
Na+ Na+ 0.022989
Na2O Na2O 0.061979
Na2SO4 Na2SO4 0.142044
NaOH@ NaOH@ 0.039997
NaSiOH ((NaOH)2.5SiO2H2O)0.2 0.035618
O2 O|0|2 0.031999
O2@ O|0|2@ 0.031999
OH- OH- 0.017008
Ord-Dol CaMg(CO3)2 0.184401
Portlandite Ca(OH)2 0.074093
Py FeS|0|S|-2| 0.119979
Qtz SiO2 0.060084
S2O3-2 S|2|2O3-2 0.112133
SCN- S|0|C|0|N|-1|- 0.058085
SO3-2 S|4|O3-2 0.080066
SO4-2 S|6|O4-2 0.096066
Sd FeCO3 0.115854
Si4O10-4 Si4O10-4 0.272338
SiO2@ SiO2@ 0.060084
SiO3-2 SiO3-2 0.076085
Sr(CO3)@ Sr(CO3)@ 0.147629
Sr(HCO3)+ SrHCO3+ 0.148636
Sr(SO4)@ Sr(SO4)@ 0.183685
Sr+2 Sr+2 0.087619
SrOH+ Sr(OH)+ 0.104627
SrSiO3@ SrSiO3@ 0.163704
Str SrCO3 0.147629
Sulfur S|0| 0.032067
T2C-CNASHss (CaO)1.5(SiO2)1(H2O)2.5 0.189239
T5C-CNASHss (CaO)1.25(SiO2)1.25(H2O)2.5 0.190240
Tob-I (SiO2)2.4(CaO)2(H2O)3.2 0.314006
Tob-II (SiO2)1(CaO)0.833333(H2O)1.333333 0.130836
TobH-CNASHss (CaO)1(SiO2)1.5(H2O)2.5 0.191242
Tro Fe|2|S|-2| 0.087912
chabazite Ca(Al2Si4)O12(H2O)6 0.506468
ettringite ((H2O)2)Ca6Al2(SO4)3(OH)12(H2O)24 1.255111
ettringite03_ss (SO4)Ca2Al0.6666667(OH)4(H2O)8.6666667 0.418370
ettringite05 Ca3Al(SO4)1.5(OH)6(H2O)13 0.627555
ettringite13 Ca6Al2(SO4)3(OH)12(H2O)7 0.912820
ettringite30 Ca6Al2(SO4)3(OH)12(H2O)24 1.219080
ettringite9 Ca6Al2(SO4)3(OH)12(H2O)3 0.840759
ettringite_ss {SO4}3:Ca6Al2(OH)12(H2O)26 1.255111
hemicarbonat10.5 (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)10 0.537436
hemicarbonate (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)11.5 0.564459
hemicarbonate9 (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)8.5 0.510413
hemihydrate CaSO4(H2O)0.5 0.145150
hydrotalcite Mg4Al2O7(H2O)10 0.443332
monocarbonate Ca4Al2CO9(H2O)11 0.568449
monocarbonate05 Ca2AlC0.5O4.5(H2O)5.5 0.284224
monocarbonate9 Ca4Al2CO9(H2O)9 0.532418
mononitrate Ca4Al2(OH)12N|5|2O6(H2O)4 0.614434
mononitrite Ca4Al2(OH)12N|3|2O4(H2O)4 0.582435
monosulphate10.5 Ca4Al2SO10(H2O)10.5 0.595497
monosulphate12 Ca4Al2SO10(H2O)12 0.622520
monosulphate1205 Ca2AlS0.5O5(H2O)6 0.311260
monosulphate14 Ca4Al2SO10(H2O)14 0.658550
monosulphate16 Ca4Al2SO10(H2O)16 0.694581
monosulphate9 Ca4Al2SO10(H2O)9 0.568474
natrolite Na2(Al2Si3)O10(H2O)2 0.380224
straetlingite Ca2Al2SiO7(H2O)8 0.418323
straetlingite5.5 Ca2Al2SiO7(H2O)5.5 0.373285
straetlingite7 Ca2Al2SiO7(H2O)7 0.400307
syngenite K2Ca(SO4)2H2O 0.328419
thaumasite (CaSiO3)(CaSO4)(CaCO3)(H2O)15 0.622621
tricarboalu {CO3}3:Ca6Al2(OH)12(H2O)26 1.146944
tricarboalu03 (CO3)Ca2Al0.6666667(OH)4(H2O)8.6666667 0.382315
zeoliteP_Ca Ca(Al2Si2)O8(H2O)4.5 0.359276
zeoliteX Na2(Al2Si2.5)O9(H2O)6.2 0.425846
zeoliteY Na2(Al2Si4)O12(H2O)8 0.548400
Inspecting the species in the database with given chemical elements#
Often, we are not interested in all species in a database, but only in those that contain some chemical elements. We show below how the species that can be formed from the elements H, O, C, and Ca can be collected and printed:
for species in db.species().withElements("H O C Ca"):
print(species.name())
Arg
CH4
CH4@
CO2
CO2@
CO3-2
Ca(CO3)@
Ca(HCO3)+
Ca+2
CaOH+
Cal
Gr
H+
H2
H2@
H2O
H2O@
HCO3-
Lim
O2
O2@
OH-
Portlandite
Inspecting the species in the database with given aggregate state#
What if we want to collect only gaseous species from a database? Check next:
for species in db.speciesWithAggregateState(AggregateState.Gas):
print(species.name())
CH4
CO2
H2
H2O
H2S
N2
O2
And what if only gases with C, H, O elements?
for species in db.speciesWithAggregateState(AggregateState.Gas).withElements("C H O"):
print(species.name())
CH4
CO2
H2
H2O
O2
Inspecting the elements in the database#
We can also check all the chemical elements available in the database:
print(f"{'Symbol':<10}{'Molar Mass (kg/mol)':<10}")
for element in db.elements():
print(f"{element.symbol():<10}{element.molarMass():<10.6f}")
Symbol Molar Mass (kg/mol)
Al 0.026982
Ca 0.040078
H 0.001008
O 0.015999
Si 0.028086
Na 0.022990
S 0.032067
C 0.012011
Mg 0.024305
Cl 0.035453
Fe 0.055845
Sr 0.087620
K 0.039098
N 0.014007
That’s it. You should now be able to load and inspect databases in Reaktoro the way you want!
Tip
You might want to check the API documentation of all Reaktoro components (classes and their methods) used in this tutorial: