SOFTWARE VALIDATION TEST PLAN AND REPORT FOR OLIANALYZER ...

SOFTWARE VALIDATION TEST PLAN AND REPORT FOR OLIANALYZER VERSION 3.0

Prepared for

US. Nuclear Regulatory Commission Con tract N RC-02-07-006

Prepared by

Roberto Pabalan Center for Nuclear Waste Regulatory Analyses

San Antonio, Texas

Approved by:

English Pearcy, hnager Geochemistry

September 2009

CONTENTS

Section Page

TABLES ........................................................................................................................................ iv ACKNOWLEDGMENTS ................................................................................................................ v

SCOPE OF THE VALICIATION ............................................................................................... 1

2.1 Software ......................................................................................................................... 1 2.2 Hardware ........................................................................................................................ 1

PREREQUISITES ................................................................................................................... 2

ASSUMPTIONS AND (=ONSTRAINTS ................................................................................... 2

TEST CASES .......................................................................................................................... 2

SYSTEM REQUIREMENTS ................................................................................................... 1

5.1

5.2

5.3

5.4

5.5

5.6

5.7

Test Case 1-NaCI Solubility as a Function of Temperature ......................................... 2 5.1 . 1 Test Input ..................................................................................................... 5.1.2 Test Procedure ...................................................................................

Test Case 2-NaCI and KCI Solubility in Mixed NaCI+KCI Solutions ........................... 3 5.2.1 Test Input ............................................................................................................ 3 5.2.2 Test Procedure ................................................................................................... 4 5.2.3 Test Results ........................................................................................................ 4 Test Case 3-Sollubility of MgC12 in CaCI2-NaCI-KCI Solutions .................................... 5 5.3.1 Test Input ............................................................................................................ 5 5.3.2 Test Procedure ................................................................................................... 5 5.3.3 Test Resuilts ........................................................................................................ 5 Test Case 4-Vapor Pressure of KCI Solutions at 300 "C [572 OF] as a Function of Concentration ............................................................................................................. 6 5.4.1 Test Input ............................................................................................................ 7 5.4.2 Test Procedure ................................................................................................... 7 5.4.3 Test Results ........................................................................................................ 7 Test Case 5-Lowering of Vapor Pressure by CaCI2 in Aqueous Solutions at 100 "C [212 OF] 21s a Function of Concentration ............................................................ 7 5.5.1 Test Input ............................................................................................................. 8 5.5.2 Test Procedure ................................................................................................... 8 5.5.3 Test Results ........................................................................................................ 8 Test Case 6-Lowering of Vapor Pressure by NaN03, NaOH, and NaHS04, in Aqueous Solutioris at 100 "C [212 OF] ........................................................................... 8 5.6.1 Test Input: ............................................................................................................ 8

5.6.3 Test Results ....................................................................................................... 9

5.7.1 Test Input: .......................................................................................................... 10

5.1.3 Test Results ........................................................................................................ 3

5.6.2 Test Procledure ................................................................................................... 9

Test Case 7-Deliquescence Point of Mixed NaCI-NaNOsKN03 Salts ........................ 9

ii

CONTENTS

Section

5.8

Page

5.7.2 Test Procedure ................................................................................................. 10 5.7.3 Test Results ...................................................................................................... I O Test Case 8-Solubility of NaN03 and NaOH Up to Concentrations Beyond 3 M .................................................................................................................. 10 5.8.1 Test Input .......................................................................................................... 10

5.8.3 Test Results ...................................................................................................... 11 5.8.2 Test Procedure ................................................................................................. 11

6 CONCLUSIONS .................................................................................................................... 11

7 REFERENCES ...................................................................................................................... 12

iii

TABLES

Table Page

1 Comparison of the Calculated NaCl Solubilities (S) with the Experimental Values ........... 3

2 Comparison of Experimental and Calculated Solubility of NaCl and/or KCI in Mixed NaCI-KCI Solutions ................................................................................................. 5

3 Comparison of Experimental and Calculated Solubility of MgCI2 in CaCI2-KCI-NaCI Solutions .......................................................................................................................... .7

4 Comparison of Experimental and Calculated Vapor Pressure of KCI Solutions at 300 "C [572 OF] ............................................................................................................. 8

5 Comparison of Experimental and Calculated Vapor Pressure of CaCI, Solutions at 100 "C [212 OF] ............................................................................................................. 9

6 Comparison of Experimental and Calculated Vapor Pressure of NaN03, NaOH, and NaHSO., Solutions at 100 "C [212 OF] ............................................................................ 10

7 Comparison of Experimental and Calculated Deliquescence Relative Humidity of NaN03-NaCI-KN03 Mixture at 86 "C [186.8 OF] ............................................................. 12

8 Comparison of the (Calculated Solubilities (molal) with the Experimental Values for Concentrated NaN03 and NaOH Solutions ..................................................................... 12

iv

ACKNOWLEDGMENTS

This report was prepared to document work performed by the Center for Nuclear Waste Regulatory Analyses (CNWRA) for the U.S. Nuclear Regulatory Commission (NRC) under Contract No. NRC-02-07-006. The activities reported here were performed on behalf of the NRC Office of Nuclear Material Safety and Safeguards, Division of High-Level Waste Repository Safety. The report is an independent product of CNWRA and does not necessarily reflect the views or regulatory position of NRC.

The author would like to thank 6. Street for her assistance in preparing this report and J. Myers, G. Wittmeyer, and B. Brient for their reviews of the manuscript.

QUALITY OF DATA, ANALYSES, AND CODE DEVELOPMENT

DATA: No data were generated for this report.

ANALYSES AND CODES: This report documents quality assurance software validation activities for OLlAnalyzer Version 3.0. This software was developed by OLI Systems, Inc. Calculation results are documented in Electronic Scientific Notebook 930E.

V

I SCOPE OF THE VALIDATION

This report documents the validation of the simulation software OLlAnalyzer Version 3.0 based on the software validation test plan (Yang, 2002) and the test cases used in validating StreamAnalyzer Version 1.2 (Yang, 2003). The validation involved comparing calculated results with experimental data available iii the literature.

OLlAnalyzer Version 3.0 is a suite of process simulation software developed by OLI Systems, Inc. The program suite includes StreamAnalyzer and CorrosionAnalyzer, which in previous versions were stand alone products. CorrosionAnalyzer is used for evaluating the thermodynamic properties that are related to the characteristics of corrosion and the corrosion rate of a metal in a given solution system. OLlAnalyzer is packaged as a stand-alone software with a user-friendly graphic: interface for evaluating the thermodynamic behavior of components of a single or of multiple aqueous streams. OLIAnalyzer Version 3.0 has two options for calculating the thermodynamic parameters: (j) a standard chemistry model and (ii) a Mixed Solvent Electrolyte (MSE) model. The standard chemistry model is applicable to aqueous systems with ionic strengths up to about 30 molal. The MSE model is capable of calculating speciation, chemical, and phase equilibria that are applicable to water-organic-salt systems in the full range of concentrations, as well as aqueous electrolytes from dilute solutions to the fused salt limit. Both chemlistry models of OLlAnalyzer Version 3.0 were tested.

The scope of the validation1 was within the following ranges:

Temperature: Pressure: Ionic Strength:

0 to 300 "C [0 to 572 "F] 0 to 1,480 atm [0 to 21,750 psi] 0 to 30 molal with the standard chemistry model 0 to 130 molal with the MSE chemistry model

2 SYSTEM REQUIREMENTS

2.1 Software

OLlAnalyzer Version 3.0 runs in a Microsoft@ Windows environment. The validation test was conducted in Windows XP.

2.2 Hardware!

OLlAnalyzer Version 3.0 runs on the IBM (personal computer) family of microcomputers or compatible systems. According to the license agreement for PC users, the software can be installed on a network server, but a software key is required to permit one user at a time to run the software.

The input and output pararneters can be printed to either a printer or a text spreadsheet file. OLlAnalyzer also supports graphical output to printers.

I

3 PREREQUISITES

Running the OLI simulation1 packages and compiling the results as a spreadsheet file requires spreadsheet software (e.g., MS Excel@ 97). The user of OLlAnalyzer must be familiar with chemical thermodynamics.

4 ASSUMPTIONS AND CONSTRAINTS

The standard chemistry model of OLlAnalyzer Version 3.0 is based on the standard-state properties using the Helgeson, et al. (1981) equation-of-state and excess properties using the aqueous activity coefficient expressions developed by Bromley (1 972) and Piker (1 991,1973). Using the standard chemistry model, OLlAnalyzer Version 3.0 has the following limitations:

Water Content: Temperature: Ionic Strength: Pressure:

> 65 percent (molar basis) -50 to 300 "C 11-58 to 572 OF] 0 to 30 rnolal 0 to 1,480 atm [0 to 21,750 psi]

The MSE chemistry model of OLlAnalyzer Version 3.0 is described in Wang, et al. (2002). It uses a Debye-Huckel equation on a mole-fraction basis to represent the long-range electrostatic interactions. Short-range interactions are represented by the UNIQUAC local composition model, and a Margules-type equation is used to represent the middle-range interactions. Using the MSE model, 0LIAnalyz:er Version 3.0 has the following limitations:

Water Content: Temperature: Ionic Strength: Pressure:

0 to 100 percent (mass basis) -50 to 300 "C [-58 to 572 OF] up to pure salts 0 to 1,480 atm [0 to 21,750 psi]

5 TESTCASES

The test cases described in this section involve calculations of mineral solubilities and vapor pressures of salt solutions and salt mixtures in the temperature range of 0 to 300 "C [32 to 572 OF].

5.1 Test Case 1-NaCI Solubility as a Function of Temperature

The solubility of NaCl(s) was calculated from 25 to 300 "C [77 to 572 OF] to verify whether OLlAnalyzer Version 3.0 can be used to accurately calculate the solubility of a single salt at different temperature conditions.

5.1 .I Test Input

Input temperatures were 25, 50, 75, 100, 125, 150, 175, 200, 225, 250, 275, and 300 "C [77, 122, 167, 212, 257, 302, 347, 392, 437, and 572 OF]. Below 100 "C [212 O F ] , the input pressure was 1.0 atm [14.7 psi]. At 100 " C [212 OF] and above, the input pressure was the vapor saturation pressure at the temperature of interest.

5.1.2 Test Procedure 2

The test was run by specifying the calculation types as constant pressure at temperatures lower than 100 "C [212 O F ] and bubble point at temperatures equal to or above 100 "C [212 OF].

Temp "C Experimental* S(m) OLlAnalyzer S(m) Version 3.0 %Dev

OLlAnalyzer S(m)

(Standard)

(MSE)

Ver. 3.0 %Dev

5.1.3 Test Results

25 6.1 6.1 -0.2

6.1 0 0 0.15 0.15 0.14 0.69 0.13 -0.13 -0.59 -1.11 -1.97 -2.40

The results of calculations are shown in Table 1. The calculated Na' (or CI-) concentrations are compared in the table with experimental data given in Liu and Lindsay (1972) and Linke (1965). The deviation (% Dev) of the test results from the experimental data are within ?I 0 percent and, therefore, are acceptable. The +I 0 percent criterion is arbitrarily set in the validation test plan because +I 0 percent variation in concentration is unlikely to significantly affect the estimated performance of the engineered barrier system in a nuclear waste geologic repository.

5.2 Test Case 2-NaCI and KCI Solubility in Mixed NaCI+KCI Solutions

The solubility of NaCl and I<CI was calculated at different temperatures and compared with experimental data. The test was conducted to determine the ability of OLlAnalyzer Version 3.0 to accurately calculate the solubility of a mineral salt in a solution containing two types of dissolved salts and at different temperature conditions.

5.2.1 Test Input

Input temperatures were 40, 100, and 150 "C [104, 212, and 302 OF]. Below 100 "C [212 OF], the input pressure was 1 .O atm [14.7 psi]. At 100 "C [212 O F ] and above, the input pressure was the vapor saturation pressure at the temperature of interest. When the solubility of NaCl was calculated, a fixed value of K' concentration and an extra amount of NaCl were specified in the input stream. On the other hand, when the solubility of KCI was calculated, a fixed value of Na' concentration and an extra amount of KCI were specified in the input stream. The solubilities of the two salts in the eutonic solution of NaCl and KCI were calculated by specifying extra amounts of both NaC:I and KCI in the input stream.

5.2.2 Test Procedure

3

The test was run by specifying the calculation types as constant pressure at temperatures lower than 100 "C [212 O F ] and bubble point at temperatures equal to or above 100 "C [212 O F ] .

5.2.3 Test Results

The results of calculations are shown in Table 2. In the table, the calculated NaCl or KCI solubilities are compared with experimental data given in Linke (1965). The deviations of the calculated results obtained with OLlAnalyzer Version 3.0 from the experimental data are within +lo percent and, therefore, considered acceptable. The + l o percent criterion is selected in the validation test plan because + l o percent variation in concentration is unlikely to significantly affect the estimated perforrnance of the engineered barrier system in the repository system.

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5.3 Test Case 3-Solubility of MgC12 in CaCI2-NaCI-KCI Solutions

The solubility of MgCI2 in C,aCI2-NaCI-KCI solutions was calculated at 0 and 50 "C [32 and 122 OF] and compared with experimental data. The test was conducted to determine the ability of OLlAnalyzer Version 3.01 to accurately calculate the solubility of minerals in a solution containing multicomponent dissolved salts.

5.3.1 Test Input

The input temperature was 0 and 50 "C [32 and 122 OF], and the input pressure was 1 .O atm t14.7 psi]. The concentrations of Ca2', Na', and K' were varied, and the saturated concentration of Mg2' was calculated with a slight excess of MgCI2 in the solid phase.


The test was run by specifying the calculation type as isothermal.

5.3.3 Test Results

The results of calculations are shown in Table 3. The calculated MgCI2 solubilities are compared with solubility data given by Korin and Roy (1988). The deviations of the calculated results from the experimental data are within k10 percent, except for one salt mixture composition at 50 "C [I22 OF]. The differences between the experimental value and the values

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calculated using 0LIAnalyz:er Version 3.0 using the MSE and standard chemistry models are 14.4 and 15.4 percent, respectively. Although these differences are higher than the +IO-percent criterion set in the validatioin test plan, the experimental uncertainties likely are higher for multicomponent Ca2'/Na'/K'/Mg2'/CI- salt mixtures compared to single or binary salt mixtures. Thus, the validation results of OLlAnalyzer Version 3.0 for Test Case 3 are considered acceptable. Nevertheless, caution should be used when applying OLlAnalyzer Version 3.0 to multicomponent salt mixtures.

Fixed Salt

("c) CaClz KCI Temp

0.086 0.022

OLlAnalyzer 3.0 OLlAnalyzer 3.0 (MSE) (Standard)

Calc. %Dev Calc. % Dev

6.093 -5.64 6.192 -4.1 1

6.148 -3.42 6.144 - 3.49

50 w k i 8 :

*Karin, E. J. and A.S. Roy. "Heterogeneous Equilibrium in the Quinary System NaCt-KCI-MgCl2-CaCt2-H2O in 0- 50 "C Temperature Range." Journal of Chemical Engineering Data. Vol. 33. pp. 60-64. 1988.

6.093 -2.96 6.094 -2.95

5.983 0.03 5.989 0.13

5.4 Test Case &Vapor Pressure of KCI Solutions at 300 "C [572 O F ] as a Function of Concentration

The vapor pressure of KCI solutions as a function of concentration was calculated and compared with experirnental data. The test was conducted to determine the ability

of OLlAnalyzer Version 3.0 to accurately calculate the vapor pressures of single 6

alkaline-chloride solutions.

KCI Concentration (m)

5.4.1 Test Input

OLlAnalyzer 3.0 OLlAnalyzer 3.0 W E ) (Standard)

Calc. I %Dev Calc. I %Dev

The input temperature was 300 "(2 [572 O F ] , and the input pressure was the vapor saturation pressure at the temperature of interest. The input KCI concentrations were varied.

85.70 84.78 83.32 +- 81.78

0.549 0.966 1.392 1.904


84.07 -1.90 83.54 -2.52

-2.78 82.92 -2.19 81.79 -1.84 81.32 -2.40 80.48 -1.59 80.05 -2.12

82.42

The test was run by specifying the calculation type as bubble point.

4.283 4.528

5.4.3 Test Results

77.93 -1.38 77.65 -1.73 76.90 -0.93 76.74 -1.13 74.78 -0.64 74.99 -0.36 74.20 -0.48 74.54 -0.03

The results of calculations are shown in Table 4. The calculated KCI solution vapor pressure was compared with vapor pressure data from Zarembo, et al. (1976). The test results are considered acceptable because they are within +I 0 percent of experimental data.

*Data are from Pabalan, R.T. Software Validation Report for SOLCALC, Version 1 .O. San Antonio, Texas: CNWRA. 2002; original data are from Zarembo, V.I., N.A. Antonov, V.N. Gilyarov, and M.K. Fedorov. "Activity Coefficients of KCI in the System KCI-H:20 at Temperatures of 150-350 "C and Pressures up to 1500 kg/cm*." Journal of Applied Chemistry. Vol. 49. pp. 1,2591,263. 1976.

5.5 Test Case 5-Lowering of Vapor Pressure by CaClz in Aqueous Solutions at 100 "C [212 OF] as a Function of Concentration

The vapor pressures of CaCI2 solutions as functions of concentration were calculated and compared with experiment,al data. The test was conducted to determine the ability of

OLlAnalyzer Version 3.0 to accurately calculate the vapor pressures of alkaline-earth-metal chloride solutions.

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5.5.1 Test Input

OLlAnalyzer 3.0 (MSE)

The input temperature was 100 "(2 [212 O F ] , and the input pressure was the vapor saturation pressure. The input CaCI, concentrations were varied.

OLlAnalyzer 3.0 (Standard)


Measured Calc. %Dev * t


Calc. %Dev

5.5.3 Test Resullts

0.682

0.580

The results of calculations are shown in Table 5. The calculated CaCI2 solution vapor pressure was compared with handbook vapor pressure data. The deviations of the calculated results from the experimental data are within +I 0 percent and, therefore, considered acceptable.

0.59 0.680 -0.29 0.69 0.576 -0.69

CaCI2 Concentration (mi)

0.5

- 1

2

3

4

5

0.978 I 0.991 I 1.33 I 0.987 I 0.92 0.948 I 0.962 I 1.48 I 0.959 I 1.16

0.781 I 0.790 I 1.15 I 0.787 I 0.77

I Lide, D.R. CRC Handbook of Chemistry and Physics. D.R. Lide, ed. 77th Edition. Boston, Massachusetts: CRC Press. 1997.

5.6 and

Test Case 6-Lowering of Vapor Pressure by NaN03, NaOH,

NaHS04, iin Aqueous Solutions at 100 "C [212 O F ]

5.6.1 Test Input

The input temperature was 100 "(2 [212 OF], and the input pressure was the vapor saturation pressure. The input concentrations of NaN03, NaOH, and NaHS04 were varied.

8


NaHS04 Concentration (m)

2 4 6 8 10


. , OLlAnalyzer 3.0 (MSE) OLlAnalyzer 3.0 (Standard)

Measured* Calc. % Dev Calc. % Dev 0.938 0.943 0.53 0.941 0.32 0.868 0.872 0.46 0.859 -1.04 0.805 0.805 0 0.772 -4.10 0.750 0.741 -1.20 0.698 -6.93 0.696 0.683 -1.87 0.631 -9.34

5.6.3 Test Resullts

The results of calculations are shown in Table 6. The calculated solution vapor pressures are compared with handbook vapor pressure data, as shown in Table 6. The deviations of the calculated results from the experimental data are within ? I O percent and, therefore, considered acceptable.

Table 6. Comparison of Experimental and Calculated Vapor Pressure of NaN03, NaOH, and NaHS04 Solutions at 100 "C 1212 O F ]

NaOH Concentration

5.7 Test Case 7-Deliquescence Point of Mixed NaCI-NaN03-KN03 Salts

The mutual deliquescence point of mixed NaCI-NaNO3-KNO3 salts was calculated and compared with experimental data. The test was conducted to determine the ability of

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OLlAnalyzer 3.0 to accurately calculate the mutual deliquescence point of mixed salts at high concentrations.

Measured* 43.4

5.7.1 Test Input

OLlAnalyzer 3.0 (Standard) Calc. Calc. %Dev 41.3 48.8 12.4

The input temperature was 86 "C [186.8 "F]. The input concentrations of NaN03, NaCI, and KN03 were specified such that undissolved NaN03, NaCI, and KN03 were present in the output compositions.



5.7.3 Test Results

The results of calculations are shown in Table 7, which compares the calculated deliquescence points with those determined from experiments (Yang, et al., 2002). The deviation of the calculated result obtained with the OLlAnalyzer 3.0 using the MSE chemistry model from the experimental data is within *I 0 percent and, therefore, considered acceptable. However, using OLlAnalyzer 3.0 with the standard chemistry model, the deviation is greater than * I O percent. Therefore, caution should be used when applying OLlAnalyzer 3.0 and the standard chemistry model to calculations of mutual deliquescence relative humidity.

5.8 Test Case 8-Solubility of NaN03 and NaOH Up to Concentrations Beyond 30 M

The solubilities of NaN03 and NaOH salts were calculated and compared with experimental data. The test was conducted to determine the ability of the OLlAnalyzer Version 3.0 software using the MSE chemistry model to accurately calculate the solution properties of extremely concentrated aqueous solutions.

5.8.1 Test Input

The input temperature used was from 94 to 202 "C [201.2 to 395.6 O F ] . The input concentrations of NaN03 and NaOH were specified such that undissolved NaN03 and NaOH were present in the output compositions.

10


The test was run by specifying the calculation type either as a bubble point or precipitation point.

5.8.3 Test Results

The results of calculations are shown in Table 8 , where the calculated solubility values are compared with published solubility data (Linke, 1965). The test results are considered acceptable because they alre within +I 0 percent of experimental data.

Table 8. Comparison alf the Calculated Solubilities (molal) with the Experimental Values for Concentrated NaNOJ and NaOH Solutions

3.8 32.3 3.2 32.0

6 CONCLUSIONS

OLlAnalyzer 3.0, with the standard and MSE chemistry models, was tested in the following cases:

1.

2.

3.

4.

5.

6.

7.

Solubility of a single salt (NaCI) in the temperature range from 25 to 300 "C [77 to 572 O F ] .

Solubility of binary salts (NaCI and KCI) in the temperature range from 40 to 150 "C [I04 to 302 OF].

Solubility of MgCI2 in CaCI2-NaCI-KCI Solutions at 0 to 50 "C [32 to 122 O F ] .

Vapor pressure of an alkaline chloride (KCI) solution at 300 "C [572 OF] at concentrations up to 4.5 NI.

Lowering of vapor pressure by an alkaline-earth-metal chloride (CaCl,) in an aqueous solution at 100 "C [212 O F ] at concentrations up to 5 M.

Lowering of vapor pressure by a nitrate (NaN03), a hydroxide (NaOH) and a bisulphate (NaHS04) in aqueous solutions at 100 "C [212 O F ] .

Mutual deliquescence point of a multi-component salt mixture (NaCI-NaN03-KN03).

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8. Solubility of a salt (NaN03) and a hydroxide (NaOH) at concentrations beyond 30 M (OLIAnalyzer 3.0 using the MSE chemistry model only).

The results obtained with OLIAnalyzer 3.0 are acceptable for all cases and can be used subject to the limits listed in Section 4.

7 REFERENCES

Bromley, L.A. “Approximate Individual Ion Values of p (or B) in Extended Debye-Huckel Theory for Uni-Univalent Aqueous Solutions at 298.15 K.” Journal of Chemical Thermodynamics. Vol. 4. p. 669. 1972.

Helgeson, H.C., D.H. Kirkham, and G.C. Flowers. “Theoretical Prediction of the Thermodynamic Behavior of Aqueous Electrolytes at High Pressures and Temperatures IV Calculation of Activity Coelficients, Osmotic Coefficients, and Apparent Molal and Standard and Relative Partial Molal Properties to 600 “C and 5 kb.” American Journal of Science. Vol. 281. p. 1,249. 1981.

Korin, E.J. and A.S. Roy. “Heterogeneous Equilibrium in the Quinary System NaCI-KCI-MgCI2- CaCI2-H20 in 0-50 “C Temperature Range.” Journal of Chemical Engineering Data. Vol. 33. pp. 60-64. 1988.

Linke, W.F. Solubilities of Inorganic and Metal Organic Compounds. Vols. 1 and 2. 4‘h Edition. Washington, D.C.: American Chemical Society. 1965.

Liu, C. and W.T. Lindsay. “Thermodynamics of Sodium Chloride Solutions at High Temperatures.” Journal of Solution Chemistry. No. 1. pp. 45-69. 1972.

Pitzer, K.S. Activity Coeficients in Electrolyte Solutions. K.S. Pitzer, ed. 2”d Edition. Boston, Massachusetts: Chemical Rubber Company, CRC Press. pp. 75-1 53. 1991.

Pitzer, K.S. “Thermodynarnics of Electrolytes 1 : Theoretical Basis and General Equations.” Journal of Physics and Chemistry. Vol. 77. pp. 268-277. 1973.

Wang, P., A. Anderko, and R.D. Young. “A Speciation-Based Model for Mixed-Solvent Electrolyte Systems.” Fluid Phase Equilibria. Vol. 203. pp. 141-1 76. 2002.

Yang, L. Software Validation Report for Environmental Simulation Program (ESP), Version 6.6, Corrosion Simulation Program (CSP) Version 2.3, Environmental Simulation Program for Concentrated Brines (ESPCB) Version 7.0 Alfa, and Streamanalyzer Version 1.2. San Antonio, Texas: CNWRA. 2003.

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“Software Validation Test Plan for Environmental Simulation Program (ESP) Version 6.5/Corrosion Simulation Program (CSP) Version 2.2, Environmental Simulation Program for Concentrated Brine Solutions (EZSPCB) Version 7.0 Alfa and StreamAnalyzer 1.2.” San Antonio, Texas: CNMIRA. 2002.

Yang, L., R.T. Pabalan, and L. Browning. “Experimental Determination of the Deliquescence Relative Humidity and Conductivity of Multi-Component Salt Mixtures.” Scientific Basis for Nuclear Waste Management XXV. Symposium Proceedings Vol. 71 3. Boston, Massachusetts: Materials Research Society. pp. 135-142. 2002.

Zarembo, V.I., N.A. Antonov, V.N. Gilyarov, and M.K. Fedorov. “Activity Coefficients of KCI in the System KCI-H20 at Temperatures of 150-350 “C and Pressures up to 1500 kg/cm2.” Journal of Applied Chemis.lry. Vd. 49. pp. ’I ,259-1,263. 1976.

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