Processes > Dissolution and precipitation
Cement Hydration
rockson.aluah@und.edu:
Hi Everyone,
Please, I am reaching out to request assistance in obtaining the thermodynamic database for the following cement-formulated minerals, as they are not available in the standard PHREEQC database: Alite (Ca3SiO5), Brownmillerite Ca₂(Fe,Al)O₅), Pavlovskyite [Ca₈Si₅O₁₈)],
C-S-H [Ca3Si2O7?3H2O], Dicalcium Silicate [Ca₂SiO₄], Larnite [Ca₂SiO₄],
Clinoenstatite [MgSiO3] and Xonotlite [Ca6Si6O17(OH)2].
If anyone has access to this data or knows of a suitable source, I would greatly appreciate your help.
Thank you in advance for your support!
dlparkhurst:
There are databases specializing in cement minerals that are distributed with PHREEQC:
Concrete_PHR.dat
Concreter_PZ.dat
Here are names of some other databases that you may be able to track down:
CEMDATA URL: https://www.empa.ch/web/s308/thermodynamic-data
CEMDATA18-31-03-2022-phaseVol.dat PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat
CEMDATA18.1-16-01-2019-phaseVol.dat PSINA_12_07_110615_DAV_s_win.dat
CEMDATA18.dat
IU-bl-2kb.dat
ThermoChimie_PhreeqC_SIT_electron_v10a.dat
Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
ThermoddemV1.10_15Dec2020.dat
Ca3SiO5 in PHREEQC databases:
--- Code: ---Kinec.v2.dat: Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
Kinec_v3.dat: Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
core10.dat: Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
core11_idealgas.dat: Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
llnl.dat: Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
minteq.dat:Ca3SiO5
minteq.dat: Ca3SiO5 + 6 H+ = H4SiO4 + 3 Ca+2 + H2O
--- End code ---
Formulas found in other files--------
Ca3Si2O7 is in IU-bl-2kb.dat with the following header information:
--- Code: ---# Developed by Guanru Zhang, Peng Lu, Yilun Zhang, Kevin Tu, and Chen Zhu
# All inquiries should be directed to supcrt@indiana.edu
# On 4/1/2019
# Citation: Zhang GR, Lu P, Zhang YL, Tu K, Zhu C (in review) SUPPHREEQC: A program
# to generate customized PHREEQC thermodynamic databases from SUPCRTBL and
# to extend calculations to elevated pressures and temperatures. Computers &
# Geosciences
# Visit https://hydrogeochem.earth.indiana.edu for updates
--- End code ---
Larnite:
PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat:Larnite(alpha)
PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat:Larnite(beta)
PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat:Larnite(gamma)
ThermoddemV1.10_15Dec2020.dat:Larnite(alpha)
ThermoddemV1.10_15Dec2020.dat:Larnite(beta)
ThermoddemV1.10_15Dec2020.dat:Larnite(gamma)
MgSiO3:
CEMDATA18-31-03-2022-phaseVol.dat:Mg+2 + H2O + SiO2 = MgSiO3 + 2H+
CEMDATA18.1-16-01-2019-phaseVol.dat:Mg+2 + H2O + SiO2 = MgSiO3 + 2H+
CEMDATA18.dat:Mg+2 + H2O + SiO2 = MgSiO3 + 2H+
PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat:MgSiO3 + 2.000H+ + 1.000H2O = 1.000Mg+2 + 1.000H4SiO4
ThermoddemV1.10_15Dec2020.dat:MgSiO3 + 2.000H+ + 1.000H2O = 1.000Mg+2 + 1.000H4SiO4
Ca6Si6O17(OH)2:
PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat:Ca6Si6O17(OH)2 + 12.000H+ + 5.000H2O = 6.000Ca+2 + 6.000H4SiO4
ThermoChimie_PhreeqC_SIT_electron_v10a.dat:Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O
Thermochimie_PhreeqC_eDH_oxygen_v10a.dat:Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O
ThermoddemV1.10_15Dec2020.dat:Ca6Si6O17(OH)2 + 12.000H+ + 5.000H2O = 6.000Ca+2 + 6.000H4SiO4
rockson.aluah@und.edu:
Dear Dr. Parkhurst,
Thank you very much for your swift assistance. I was able to locate most of the minerals from the suggested Cement database. However, I am still missing data for two minerals, Brownmillerite Ca₂(Fe,Al)O₅) and Pavlovskyite [Ca₈Si₅O₁₈)]
I have been searching for their thermodynamic data without success. Could you kindly assist me in locating a database or source for these two minerals? Your help would be greatly appreciated.
Thank you once again for your support.
Rockson Aluah
dlparkhurst:
Sorry, that's all I've got.
rockson.aluah@und.edu:
Hi Dr. Parkhurst,
I am trying to predict the mineral composition of hydrated cement with respect to temperature and calculate the mole quantities of hydration products at 150C over a 30-day period. Please can you assist me by reviewing my input file, assuming some values, and running it for me? Your help would be greatly appreciated.
Thank you once again for your support.
# Define the brine solution
SOLUTION 1 Brine
temp 150 # Initial temperature, will change later
pH 7.0 # Neutral pH
pe 4.0 # Redox potential
redox pe
units mg/l
density 1
K 75400 # Potassium
Mg 111 # Magnesium
Ca 3770 # Calcium
Cl 1950 # Chloride
S(6) 81982 # Sulfate as S(6)
Alkalinity 260 as HCO3
-water 1 # 1 kg of water
# Define cement phases
EQUILIBRIUM_PHASES 1
CSH3T-T2C 0 76.74
Gypsum 0 746.42
Portlandite 0 46.73
C4AF 0 48.64
C3S 0 48.64
PHASES
Gypsum # from phreeqc.dat
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.58
-delta_h -0.109 kcal
-analytic 68.2401 0.0 -3221.51 -25.0627
-analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
CSH3T-T2C # from CEMDATA18.dat
((CaO)0.75(SiO2)0.5(H2O)1.25)2 + 3H+ = 1.5Ca+2 + 4H2O + SiO2
-Vm 80.5584
-analytic -18.242686 0 7428.082891 7.517428 0 0 0
-log_K 25.270837
C4AF # from CEMDATA18.dat
(CaO)4(Al2O3)(Fe2O3) + 4H+ = 2FeO2- + 4Ca+2 + 2AlO2- + 2H2O
-Vm 130.202
-analytic 307.746518 0 6436.091359 -112.699532 0 0 0
-log_K 50.893809
Portlandite # from CEMDATA18.dat
Ca(OH)2 + 2H+ = Ca+2 + 2H2O
-Vm 33.06
-analytic -11.299363 0 7301.394065 3.883957 0 0 0
-log_K 22.799937
C3S # from CEMDATA18.dat
(CaO)3SiO2 + 6H+ = 3Ca+2 + 3H2O + SiO2
-Vm 73.18
-analytic -6.720801 0 23294.175088 0.748984 0 0 0
-log_K 73.405906
REACTION_TEMPERATURE 1
150 150 150 150
REACTION 1
30 in 30 steps
SELECTED_OUTPUT
-file ALUAH_cement03.xls
-temperature true
-pH true
-alkalinity true
-totals Ca Mg K Cl S(6) Alkalinity
-si Gypsum CSH3T-T2C Portlandite C4AF C3S
-equilibrium_phases CSH3T-T2C Gypsum Portlandite C4AF C3S
# Run simulation
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