DOC.20070619.0007 QA: QA ANL-WIS-GS-000003 REV 01 June 2007 Qualification of Thermodynamic Data for Geochemical Modeling of Mineral–Water Interactions in Dilute Systems Prepared for: U.S. Department of Energy Office of Civilian Radioactive Waste Management Office of Repository Development 1551 Hillshire Drive Las Vegas, Nevada 89134-6321 Prepared by: Sandia National Laboratories OCRWM Lead Laboratory for Repository Systems 1180 Town Center Drive Las Vegas, Nevada 89144 Under Contract Number DE-AC04-94AL85000 DISCLAIMER This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, nor any of their contractors, subcontractors or their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or any third party’s use or the results of such use of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof or its contractors or subcontractors. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. ANL-WIS-GS-000003 REV 01 June 2007 QA: QA Qualification of Thermodynamic Data for Geochemical Modeling of Mineral–Water Interactions in Dilute Systems ANL-WIS-GS-000003 REV 01 June 2007 ANL-WIS-GS-000003 REV 01 June 2007 Page iii Sandia Scientific Analysis/Calculation National Signature Page/Change History Laboratories 1. Total Pages: 412 Complete only applicable items. 2. Document Title Qualification ofThennodynamic Data for Geochemical Modeling ofMineral-Water Interactions in Dilute Systems 3. DI (including Rev. No.) ANL- WIS-GS~000003 REV 01 /J, II Printed Name Signature If /11 Date Thomas J. Wolery lo/I~~lOor 4. Originator '-~J- lN~ .. Olrlos F. Jove-Colon !1Ir0flp t i/,:;- ~()()l t/ 5. Checker James L. Krumhansl w~~5~/~ ~/ 1<:/.!{j<:j r 6. QCS/Lead Lab QA Robert E. Spencer Reviewer &fd~" ?//6/b 7 7. Responsible Managerl Lead Patrick V. Brady r:~ !?a-J -L,. (IIS-/z.oo1- a. Responsible Manager GeoffA. Freeze ~d'~~ h!IS/O,. 9. Remarks "v '.I' d This report draws heavily from Rev. 00 ofthis analysis report, which in tum drew heaviliy from an earlier document (Steinborn et al. 2003 [DIRS 161956]). Change History 10. Revision No. 11. Description of Change REV 00 Initial issue ofthis analysis report requaJifies data developed in TDR-EBS-MD-000022, Data Qualification: Update and Revision a/the Geochemical Thermodynamic Database. DataO.ymp, REV 00 (Steinborn et a!. 2003 [DIRS 161956]) and provides supplementary information. REV 01 11lis revision adds some additional data and corrects some data in the previous revision. Several Condition Reports (CRs) are addressed: CR 6489, CR 6731, CR 7542, and CR 7756. Notable changes include a general revision ofphosphate data to achieve consistency with the CODATA 2 recommendations (Cox. et al. 1989 [DIRS 150874)) for key data for the species HP04 - and HZP04- (part ofCR 6731) and additions and corrections for uranium minerals (CR 7756). Qualification of Thermodynamic Data for Geochemical Modeling of Mineral–Water Interactions in Dilute Systems ANL-WIS-GS-000003 REV 01 iv June 2007 Qualification of Thermodynamic Data for Geochemical Modeling of Mineral–Water Interactions in Dilute Systems ACKNOWLEDGMENTS Tom Wolery and Carlos Jove-Colon are the co-originators of this report. We wish to acknowledge the contributions of many others. Joe Rard, Mark Sutton, Kate Helean, Bob Finch, and Jim Nowak contributed to the present revision (Rev. 01). The checking team consisted of Jim Krumhansl (lead), Emma Thomas, and James W. Johnson. This revision incorporates a substantial amount of material from the previous revision (Rev. 00). We acknowledge the efforts of the checking team for that revision: Russell Jarek (lead), Dave Shields, and Susan LeStrange. Rev. 00 in turn incorporated a substantial amount of material from an earlier report (Steinborn et al. 2003 [DIRS 161956]). That report included contributions from Terry Steinborn, Tom Wolery, Steve Alcorn, Sara Arthur, Trish Bernot, Pat Brady, Yueting Chen, Paul Domski, Darren Jolley, Rich Metcalf, and Emma Thomas. 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. ANL-WIS-GS-000003 REV 01 v June 2007 Qualification of Thermodynamic Data for Geochemical Modeling of Mineral–Water Interactions in Dilute Systems INTENTIONALLY LEFT BLANK ANL-WIS-GS-000003 REV 01 vi June 2007 Qualification of Thermodynamic Data for Geochemical Modeling of Mineral–Water Interactions in Dilute Systems CONTENTS Page ACKNOWLEDGEMENTS.............................................................................................................v ACRONYMS AND ABBREVIATIONS.................................................................................... xix 1. PURPOSE.............................................................................................................................. 1-1 1.1 BACKGROUND AND APPROACH .......................................................................... 1-3 1.2 CHANGES FOR DATA0.YMP.R5 ........................................................................... 1-13 2. QUALITY ASSURANCE..................................................................................................... 2-1 3. USE OF SOFTWARE ........................................................................................................... 3-1 3.1 QUALIFIED SOFTWARE........................................................................................... 3-1 3.1.1 EQ3/6 Version 8.0........................................................................................... 3-1 3.1.2 SUPCRT92...................................................................................................... 3-1 3.2 EXEMPT SOFTWARE................................................................................................ 3-1 4. INPUTS.................................................................................................................................. 4-1 4.1 DIRECT INPUTS ......................................................................................................... 4-4 4.1.1 Compilation of Thermodynamic Data for Np and Pu Species...................... 4-13 4.1.2 Compilation of Thermodynamic Data for Other Aqueous Species .............. 4-15 4.1.3 “Azero” Ion Size Parameters......................................................................... 4-16 4.1.4 Compilation of Thermodynamic Data for Clay Minerals ............................. 4-17 4.1.5 Compilation of Thermodynamic Data for Zeolites ....................................... 4-21 4.1.6 Compilation of Thermodynamic Data for Cement Phases............................ 4-21 4.1.7 Compilation of Thermodynamic Data for Additional Solid Phases.............. 4-27 4.1.8 Compilation of Thermodynamic Data for Gases and Associated Aqueous Species............................................................................................ 4-36 4.1.9 Compilation of Mineral Volume Data........................................................... 4-38 � 4.1.10 Update of Data for CrO3Cl , Eskolaite (Cr2O3), and CrO2 in data0.ymp.R5................................................................................................. 4-39 4.1.11 Addition of CaSeO4:2H2O and CaSeO4(aq) to data0.ymp.R5 ...................... 4-41 4.1.12 Addition of Kogarkoite (Na3SO4F) to data0.ymp.R5.................................... 4-41 4.1.13 Addition of SnO2(am) and Some Sn(IV) Aqueous Species to data0.ymp.R5................................................................................................. 4-43 4.1.14 Addition of NiMoO4 to data0.ymp.R5 .......................................................... 4-45 4.1.15 Additions and Changes for Thorium Species in data0.ymp.R5 .................... 4-46 4.1.16 Update of Data for NiCO3 Aqueous and Solid Species in data0.ymp.R5................................................................................................. 4-47 4.1.17 Phosphate Corrections for data0.ymp.R5...................................................... 4-48 4.1.18 Addition of Some Magnesium Silicates to data0.ymp.R5 ............................ 4-58 4.1.19 Addition of Some Uranyl Oxy-Hydrates and Silicates to data0.ymp.R5...... 4-60 4.1.20 Correction of Data for Some Additional Cr Species in data0.ymp.R5 ......... 4-62 ANL-WIS-GS-000003 REV 01 vii June 2007 Qualification of Thermodynamic Data for Geochemical Modeling of Mineral–Water Interactions in Dilute Systems CONTENTS (Continued) Page 4.2 CRITERIA .................................................................................................................. 4-64 4.2.1 Quantity and Chemistry of Water Contacting Waste Packages and Waste Forms (NRC 2003 [DIRS 163274], Section 2.2.1.3.3.3), from 10 CFR 63.114(a)–(c) and (e)–(g)................................................................. 4-64 4.2.2 Radionuclide Release Rates and Solubility Limits (NRC 2003 [DIRS 163274], Section 2.2.1.3.4.3), from 10 CFR 63.114(a)–(c)