Revision to qualify and document major improvements to the In-Drift Precipitates/Salts model. These improvements include the use of a new software version of EQ3/6 (version 8.0) and a new Pitzer database, which together are designed to predict aqueous chemical reactions in highly concentrated brines. Additional model validation simulations are included for deliquescence points and the evaporation of seawater. Overall model uncertainties are estimated for output parameters used in TSPA-LA. These changes were extensive and required a full revision of the document.
OFFICE OF CIVILIAN RADIOACTIVE WASTE MANAGEMENT MODEL REVISION RECORD
ACKNOWLEDGMENTSTwo key contributions to this document must be acknowledged. One is the Pitzer thermodynamic database developed and documented in Attachment I. Carlos Jove-Colon with the assistance of Tom Wolery, Joseph Rard, Ananda Wijesinghe, and Russell Jarek developed the Pitzer database and provided the documentation included in Table 3, Table 4, and Attachment I. The other key contribution is the mineral suppression methodology presented in Section 6.6.2.6. This methodology was developed by Darren Jolley with the assistance of Richard Metcalf.The work presented in this document was supported by the Office of Repository Design as part of the Civilian Radioactive Waste Management Program, managed by the U.S. Department of Energy.In-Drift Precipitates/Salts Model Example The scope of this document is to develop, describe, and validate the IDPS model. This model is a quasi-equilibrium model. All reactions proceed to equilibrium except for several suppressed minerals in the thermodynamic database not expected to form under the proposed repository conditions within the modeling timeframe. In this revision, upgrades to the EQ3/6 code (Version 8.0) and Pitzer thermodynamic database improve the applicable range of the model. These new additions allow equilibrium and reaction-path modeling of evaporation to highly concentrated brines for potential water compositions of the system Na-K-H-Mg-Ca-Al-Cl-F-NO 3 -SO 4 -Br-CO 3 -SiO 2 -CO 2 -O 2 -H 2 O at temperatures in the range of 0ºC to 125ºC, pressures in the atmospheric range, and relative humidity in the range of 0 to100 percent. This system applies to oxidizing conditions only, and therefore limits the model to applications involving oxidizing conditions.A number of thermodynamic parameters in the Pitzer database have values that have not been determined or verified for the entire temperature range. In these cases, the known values are used to approximate the values for the rest of the temperature range. Although such treatment contributes to uncertainty in model outputs, the model validation test cases indicate that the model, with its associated uncertainty, is valid for its intended use.The intended use of this model is to estimate and tabulate, within an appropriate level of confidence, the effects of evaporation, deliquescence, and potential environmental conditions on the pH, ionic strength, and chemical compositions of water an...