# Implementation of equilibrium aqueous speciation and solubility (EQ3 type) calculations into Cantera for electrolyte solutions.

## Abstract

In this report, we summarize our work on developing a production level capability for modeling brine thermodynamic properties using the open-source code Cantera. This implementation into Cantera allows for the application of chemical thermodynamics to describe the interactions between a solid and an electrolyte solution at chemical equilibrium. The formulations to evaluate the thermodynamic properties of electrolytes are based on Pitzer's model to calculate molality-based activity coefficients using a real equation-of-state (EoS) for water. In addition, the thermodynamic properties of solutes at elevated temperature and pressures are computed using the revised Helgeson-Kirkham-Flowers (HKF) EoS for ionic and neutral aqueous species. The thermodynamic data parameters for the Pitzer formulation and HKF EoS are from the thermodynamic database compilation developed for the Yucca Mountain Project (YMP) used with the computer code EQ3/6. We describe the adopted equations and their implementation within Cantera and also provide several validated examples relevant to the calculations of extensive properties of electrolyte solutions.

- Authors:

- Publication Date:

- Research Org.:
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)

- Sponsoring Org.:
- USDOE

- OSTI Identifier:
- 970260

- Report Number(s):
- SAND2009-3115

TRN: US1000949

- DOE Contract Number:
- AC04-94AL85000

- Resource Type:
- Technical Report

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 12 MANAGEMENT OF RADIOACTIVE WASTES, AND NON-RADIOACTIVE WASTES FROM NUCLEAR FACILITIES; BRINES; COMPUTER CODES; ELECTROLYTES; IMPLEMENTATION; PRODUCTION; REACTION KINETICS; SIMULATION; SOLUBILITY; SOLUTES; THERMODYNAMIC ACTIVITY; THERMODYNAMIC PROPERTIES; THERMODYNAMICS; WATER; YUCCA MOUNTAIN; Electrolyte solutions.; Brines-Thermodynamic properties.; Chemical equilibrium.

### Citation Formats

```
Moffat, Harry K, and Jove-Colon, Carlos F.
```*Implementation of equilibrium aqueous speciation and solubility (EQ3 type) calculations into Cantera for electrolyte solutions.*. United States: N. p., 2009.
Web. doi:10.2172/970260.

```
Moffat, Harry K, & Jove-Colon, Carlos F.
```*Implementation of equilibrium aqueous speciation and solubility (EQ3 type) calculations into Cantera for electrolyte solutions.*. United States. https://doi.org/10.2172/970260

```
Moffat, Harry K, and Jove-Colon, Carlos F. 2009.
"Implementation of equilibrium aqueous speciation and solubility (EQ3 type) calculations into Cantera for electrolyte solutions.". United States. https://doi.org/10.2172/970260. https://www.osti.gov/servlets/purl/970260.
```

```
@article{osti_970260,
```

title = {Implementation of equilibrium aqueous speciation and solubility (EQ3 type) calculations into Cantera for electrolyte solutions.},

author = {Moffat, Harry K and Jove-Colon, Carlos F},

abstractNote = {In this report, we summarize our work on developing a production level capability for modeling brine thermodynamic properties using the open-source code Cantera. This implementation into Cantera allows for the application of chemical thermodynamics to describe the interactions between a solid and an electrolyte solution at chemical equilibrium. The formulations to evaluate the thermodynamic properties of electrolytes are based on Pitzer's model to calculate molality-based activity coefficients using a real equation-of-state (EoS) for water. In addition, the thermodynamic properties of solutes at elevated temperature and pressures are computed using the revised Helgeson-Kirkham-Flowers (HKF) EoS for ionic and neutral aqueous species. The thermodynamic data parameters for the Pitzer formulation and HKF EoS are from the thermodynamic database compilation developed for the Yucca Mountain Project (YMP) used with the computer code EQ3/6. We describe the adopted equations and their implementation within Cantera and also provide several validated examples relevant to the calculations of extensive properties of electrolyte solutions.},

doi = {10.2172/970260},

url = {https://www.osti.gov/biblio/970260},
journal = {},

number = ,

volume = ,

place = {United States},

year = {2009},

month = {6}

}