Supplemental Material for:
Pitzer Model Anion–Anion and Ternary Interaction Parameters for the Na2C2O4–NaOH–NaNO3–
H2O System
Jacob G. Reynolds
Washington River Protection Solutions, LLC, P.O. Box 850 MSIN H6-04,
Richland, WA 99352
Jacob_G_Reynolds@rl.gov
(509) 373-5999 (Telephone)
(509) 373-3833 (Fax)
Robert Carter
Energy Solutions, 2345 Stevens Dr #240, Richland, WA 99354
Description of Supplemental Material.
The purpose of this Supplemental Material is to document the binary Pitzer model parameters and
standard state Gibbs energies used as input in this study. Both the binary Pitzer model parameters and
Gibbs energies are temperature dependent. The temperature dependence of these parameters used for the
present study follows the convention of Weber et al. [1] shown in Eq. S-1:
1
1
𝑇
𝑟
𝑟
𝑃𝑎𝑟𝑎𝑚𝑒𝑡𝑒𝑟 (𝑎𝑡 𝑇) = 𝐴 + 𝐵(𝑇 − 𝑇𝑟 ) + 𝐶 (𝑇 − 𝑇 ) + 𝐷 ln (𝑇 ) + 𝐸(𝑇 2 − 𝑇𝑟2 )
(S-1)
The parameter in Eq. S-1 is either the reduced chemical potential of a species or a binary Pitzer parameter
(explained below). The reduced chemical potential is the chemical potential of the species at standard
state divided by RT, so it is a parameter that describes the Gibbs energies of the species. The constant Tr
is rge reference temperature (the standard state temperature of 298.15 K), and A through E are empirically
determined parameters. The E value has the value of zero for all of the binary Pitzer model coefficients
collected from the literature and used here. The A through E coefficients for the reduced chemical
potentials used in this study are shown in Table 1. The A through D coefficients for the binary Pitzer
model parameters used in this study are shown in Table 2.
Table S1 Coefficients for reduced chemical potential used in this study [2–4]
Constituent
A
B
C
D
E
Reference
H 2O
–95.665
–1.0029
0
324.04
0.000508
[2]
Na+
–105.73
0.85194
0
0
–0.000883
[2]
0
0
0
0
0
[2]
–63.534
0.75606
0
0
–0.000747
[2]
–12.931
0
7624.179
16.5833
0
[3]
NaNO₃(aq)
–148.5809
1.546306
421.4583
–4.69261
–0.001558
[4]
NaNO₃(s)
–147.1552
–0.32363
–43090.9
515.8652
–0.000487
[4]
–43.984
0.68002
0
0
–0.000675
[4]
–489.4015
5.041464
37072.55
–247.939
–0.004768
[4]
H
+
OH–
-
NO 2
-
NO3
Na2C2O4
Table S2 Binary Pitzer parameters used in this study [4, 5]
Label
Anion/
Param
A
B
C
D
Temp./
K
Reference
(0)
0.091763
–0.07308
–7118.75
45.78472
273–373
[4]

0.212694
0.414149
46598
–279.171
273–373
[4]
C
0.001748
0.002725
267.9999
–1.7259
273–373
[4]
Na-OH-B0
OH–
Na-OH-B1
OH
–
Na-OH-C
OH–
Na-NO3-B0
NO3
-
(0)
0.028327
–0.01831
–1406.73
10.51503
273–373
[4]
Na-NO3-B1
NO3
-
(1)
0.330682
0.004124
0
0
273–373
[4]
Na-NO3-C
NO3
0
0
0
0
273–373
[4]
Na-NO2-B0
NO 2
-
(0)
0.072382
0.073633
8977.806
–51.5162
273–373
[4]
Na-NO2-B1
NO 2
-
(1)
0.16036
–0.25287
–34241.4
187.8694
273–373
[4]
Na-NO2-C
NO 2
–0.001711
–0.00465
–560.099
3.246429
273–373
[4]
Na-C2O4-B0
C2O4
Na-C2O4-B1
C2O4
Na-C2O4-C
C2O4
References
-
(1)
C
-
C
4-
(0)
0.3249
0
17.36
0
273–383
[5]
4-
(1)
–0.0288
0
0.1478
0
273–383
[5]
4-
C
–0.0483
0
4.58
0
273–383
[5]
1. Weber, C.F., Beahm, E.C., Lee, D.D., Watson, J.S.: A solubility model for aqueous solutions
containing sodium, fluoride, and phosphate Ions. Ind. Eng. Chem. Res. 39, 518–526 (2000)
2. Steele, W.F., Weber, C.F., Bostick, D.A.: Waste and Simulant Precipitation Issues. ORNL/TM2000/348. Oak Ridge National Laboratory, Oak Ridge, Tennessee (2000)
3. Weber, C.F.: Thermodynamic Modeling of Savannah River Evaporators. ORNL/TM-2001/102.
Oak Ridge National Laboratory, Oak Ridge, Tennessee (2001)
4. Reynolds, J.G., Carter, R., Felmy, A.R.: A Pitzer interaction model for the NaNO3–NaNO2–NaOH–
H2O System from 0 °C to 100 °C. J. Solution Chem., submitted (2014)
5. Carter, R., Pierson, K.L., Reynolds, J.G.: Binary Pitzer model parameters for predicting the solubility
of key electrolytes in Hanford waste. In: Proceedings of Waste Management 2014, Waste
Management Symposia Inc., Tucson, Arizona (2014)