MTCEMENT DATABASE
Version 2.3, July 2010
SOLUTION PHASES
GAS SPECIES
Ar, CO, CO2, HCl, H2, H2O, H4O2, N2, O2
AQUEOUS SPECIES
H2O, AlHO2, AlHO+2, AlO+, AlO2-, Al+3, AsHO2, AsH3O4, AsHO4-2, AsH2O3-, AsH2O4-,
AsO4-3, CaCHO3+, CaCO3, MgCHO3+, CHO3-, MgCO3, CO2, CO3-2, CaHSiO3+, CaHO+,
CaSO4, Ca+2, KCl, Cl-, FeHO2, FeHO+2, FeHO+, FeHO2-, FeO, FeO+, FeO2-, Fe+3, Fe+2, H2,
KHSO4, MgHSiO3+, MgHO+, NaHSiO3, H2O2, H2S2O3, H2S2O4, HSO3-, HS2O3-, HSO4-,
HS2O4-, HSO5-, HSiO3-, ZnHO+, ZnHO2-, HO-, HO2-, H2S, HS-, H+, KSO4-, K+, MgSO4, Mg+2,
Na+, O2, SO2, SO3-2, S2O3-2, SO4-2, S2O4-2, S2O5-2, S2O6-2, S3O6-2, S4O6-2, S5O6-2, S2O8-2, SiO2,
ZnO, ZnO2-2, Zn+2
CSH
(CaO)7/3(SiO2)2(CaO,H2O,KOH,NaOH)1(SiO2,Va,AlHO2,ZnO)1(H2O,SO3,CO2)1(H2O)5
CSH_HIGH_SIO2
(Ca7/3H14O28/3,Ca10/3H12O28/3,Va)1(SiO2)1(SiO2)2
AFT
(CaO)3(Al2O3,Fe2O3)1(CaCO3,CaSO4)3(H2O)32
AFM
(CaO)2(Al2O3,Fe2O3)1(Ca2H10O7,Ca2H8SO9,SiO2,Va)1(H2O)8
HYDROGARNET
(Al+3,Fe+3)2(Ca+2)3(H4O4-4,SiO4-4)1(H4O4-4,SiO4-4)2
MONOCARBOALUMINATE
(CaO)3(Al2O3,Fe2O3)1(CaCO3)1(H2O)11
HEMICARBOALUMINATE
(CaO)3(Al2O3,Fe2O3)1(CaO2H2)1/2(CaCO3)1/2(H2O)23/2
STOICHIOMETRIC PHASES
H2O
As
CaAsO3H
CaAsO4H
Ca2AsO5H
CaAs2O4.2H2O
Ca5As4O15.H2O
CaAs2O4
Ca3As2O8
Al(OH)3
Mg4Al2CO9.8H2O
(CaO)2(Al2O3)1(Ca2Cl2H4O3)1(H2O)8
(CaO)3(Al2O3)1(CaCl2)3(H2O)32
(CaO)2(Al2O3)1(Ca2ClS1/2H4O5)1(H2O)8
ICE
RHOMBOHEDRAL_A7
BASIC_CALCIUM_ARSENITE
CAHASO4
CA2ASO4OH
CAH4AS2O8
CA5H2AS4O16
CALCIUM_ARSENITE
AS2CA3O8
GIBBSITE
CARBOHYDROTALCITE
FRIEDELS_SALT
CHLOROETTRINGITE
KUZELS_SALT
CaAl2O4.10H2O
Mg4Al2O7.10H2O
(As2O5)1.4H2O
(As2O5)3.5H2O
As2O3
As2O3
As2O5
CaCO3
MgCO3
CaCl2
CaCl2.2H2O
CaCl2.4H2O
CaCl2.6H2O
Ca(OH)2
CaSO4.2H2O
Na2CO3
Na2CO3. H2O
Na2CO3.7 H2O
Na2CO3.10 H2O
(CaO)(ZnO)2.5H2O
CaSO4
NaCl.2H2O
NaCl
Fe(OH)3
Mg(OH)2
(Mg2Si3O8)2.7H2O
NaOH
NaOH.H2O
Na2SO4.10H2O
Zn(OH)2
Na2SO4
ZnSO4
ZnSO4.H2O
ZnSO4.6H2O
ZnSO4.7H2O
ZnO
CAH10
HYDROTALCITE
MONO_AS2O5_4H2O
TRI_AS2O5_5H2O
ARSENOLITE
CLAUDETITE
AS2O5
CALCITE
MAGNESITE
CALCIUM_CHLORIDE
CALCIUM_CHLORIDE_DIHYDRATE
CALCIUM_CHLORIDE_TETRAHYDRATE
CALCIUM_CHLORIDE_HEXAHYDRATE
PORTLANDITE
GYPSUM
SODIUM_CARBONATE
SODIUM_CARBONATE_MONOHYDRATE
SODIUM_CARBONATE_HEPTAHYDRATE
SODIUM_CARBONATE_DECAHYDRATE
CALCIUM_ZINCATE_HYDRATE
ANHYDRITE
SODIUM_CHLORIDE_DIHYDRATE
HALITE
FEO3H3
BRUCITE
SEPIOLITE
SODIUM_HYDROXIDE
SODIUM_HYDROXIDE_MONOHYDRATE
SODIUM_HYDROXIDE_DECAHYDRATE
ZINC_HYDROXIDE
SODIUM_SULPHATE
ZINC_SULPHATE
ZINC_SULPHATE_MONOHYDRATE
ZINC_SULPHATE_HEXAHYDRATE
ZINC_SULPHATE_HEPTAHYDRATE
WURTZITE
NOTE: Data for each unary consist of an expression for Cp(T) and values for S(298.15K) and
∆Hf (298.15K) from elements. This ensures compatibility with other databases such
as MTOX (oxide modelling), SGSUB (pure substances and gas species) and SGSOL
(metal alloy database).
SUMMARY
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CSH and SiO2 gel phases and interactions with aqueous solutions modelled successfully
with the same thermodynamic rigour expected in alloy, oxide and molten salt modelling.
Binding into the CSH gel of Al+3, Na+, K+, SO4-2 and CO3-2 covered.
Zn+2 modelled as a prototype heavy metal ion which binds into the CSH phase.
As+3 and As+5 modelled as prototype heavy metal ions incorporated in cements through
compound formation
Other cement phases, including AFm, AFt, hydrogarnet solutions and hydrated and nonhydrated stoichiometric species also modelled.
Calculated results based upon the data contained in this database have been tested against
experimental solubility measurements, phase equilibria and leaching test analyses.
EXAMPLES OF CALCULATIONS
All of the calculations below were performed using MTDATA, thermodynamics and phase
diagram software from the National Physical Laboratory (www.mtdata-software.com).
CSH AND SiO2 GELS IN EQUILIBRIUM WITH AQUEOUS SOLUTION
Calculated pH (top), SiO2 molality (bottom left) and CaO molality (bottom right) for CSH
and SiO2 gels of various CaO/SiO2 ratios in equilibrium with aqueous solution
VARYING SALINITY
Calculated SiO2 molality plotted against CaO molality for CSH gels of in equilibrium with
NaCl solutions of different concentrations
CSH IN NaOH AND KOH SOLUTIONS
Calculated mass fractions of NaOH (left) and KOH (right) in CSH gels with Ca/Si rations of
0.85, 1.2 and 1.5 in equilibrium with NaOH and KOH solutions, as a function of NaOH and
KOH molality
OTHER CEMENT PHASES
Calculated molality of Al in aqueous solution equilibrated with hydrogrossular (top left) and
AFm (top right) solutions and calculated C3AH6-C3ASH4 miscibility gap (bottom).
PHASE DIAGRAMS
Calculated H2O-CaO (left) and H2O-CaSO4 (right) phase equilibria
Calculated Pourbaix diagram for As
LEACHING SIMULATION
Calculated pH (left) and CaO and SiO2 molality (right) in a leaching simulation for a CSH gel
with a Ca/Si ratio of 2.7, shown as a function of total volume of water added
ARSENIC IN CEMENTS
CALCIUM ARSENATES AND CALCIUM ARSENITES
Calculated molality of Ca and As(III) (left) and Ca and As(V) (right) in aqueous solution in
equilibrium with calcium arsenites and calcium arsenates respectively as a function of pH
Calculated molality of As(III) plotted against molality of Ca in aqueous solution in
equilibrium with calcium arsenites at 0 C, 25 C, 60 C and 90 C.
CALCIUM ZINCATE HYDRATE
Calculated molality of Ca (top) and Zn (bottom) in aqueous solution equilibrated with
(CaO)1(ZnO)2.5H2O
Partial funding for the above work from the National Measurement Office
through the MfI scheme is acknowledged
MTOX DATABASE
The NPL database for oxide and sulphide systems (MTOX) has been used for cement
clinkering calculations showing the effect of replacing Fe2O3 by Al2O3…
Low Al2O3 - C3S formation maximised, but also lime retention
Al2O3 equals Fe2O3 - Liquid formation maximised
High Al2O3 - C3A and C2S formed rather than C3S
…and in calculations to simulate the erosion of the concrete basemat of a PWR due to molten
core-concrete interactions where stepping from “Corium” to “Concrete” provides liquidus and
solidus temperatures for an evolving core-concrete composition
MTDATA
Thermodynamics and Phase Equilibria Software from NPL
MTDATA calculates phase / chemical equilibria in multicomponent systems based upon
critically assessed thermodynamic data for smaller sub-systems
(www.mtdata-software.com)
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History of use since early 1980s
True Gibbs energy minimisation
High reliability with no initial guess
Easy to use graphical user interface
Allows user application programming