Description of Input for PHREEQC Version 3—A Computer ...

1 Description of Input and Examples for PHREEQC Version 3 A Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport, and Inverse Geochemical CalculationsChapter 43 of Section A, GroundwaterBook 6, Modeling Techniques10320 secondsDistance, in centimetersDistance, in centimeters101050050 Cerium(4), in millimoles per literCoverTechniques and Methods 6 Department of the Geological SurveyThe cover shows chemical waves of the Belousov reaction that are calculated with PHREEQC in a two-dimensional diffusion field with hexagonal waves of cerium(4) travel quickly (linearly in time) by of Input and Examples for PHREEQC Version 3 A Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport, and Inverse Geochemical CalculationsBy David L. Parkhurst and Appelo1 Chapter 43 ofSection A, GroundwaterBook 6, Modeling Techniques1 Hydrochemical ConsultantValeriusstraat 111071 MB Amsterdam, and Methods 6 Department of the Interior Geological Department of the InteriorKEN SALAZAR, Geological SurveyMarcia K.

2 McNutt, Geological Survey, Denver, Colorado: 2013 This and other USGS information products are available at Geological SurveyBox 25286, Denver Federal Center Denver, CO 80225To learn about the USGS and its information products visit 1-888-ASK-USGSAny use of trade, product, or firm names in this publication is for descriptive purposes only and does not imply endorsement by the this report is in the public domain, permission must be secured from the individual copyright owners to reproduce any copyrighted materials contained within this citation: Parkhurst, , and Appelo, , 2013, Description of Input and examples for PHREEQC Version 3 A Computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations: Geological Survey Techniques and Methods, book 6, chap.

3 A43, 497 p., available only at iiiContentsAbstract .. 1 Introduction .. 3 Capabilities of PHREEQC Version 3 .. 5 Program Limitations .. 8 Aqueous Model .. 8 Ion Exchange.. 9 Surface Complexation .. 9 Solid Solutions .. 9 Transport Modeling .. 10 Inverse Modeling .. 10 Purpose and Scope .. 10 Versions of PHREEQC .. 11 Batch Versions ..11 Graphical User Interfaces..11 PHREEQC Modules for Use with Scripting and Programming Languages .. 12 Types and Sequence of Calculations .. 13 Initial Solution or Speciation Calculations.. 13 Initial Exchange Calculations .. 13 Initial Surface Calculations.. 14 Initial Gas-Phase Calculations .. 14 Batch-Reaction Calculations .. 14 Inverse-Modeling Calculations .. 16 Advective-Transport Calculations.. 16 Advective-Dispersive Transport Calculations.

4 17 Cell Batch-Reaction Calculations.. 17 COPY Operations.. 18 DUMP Operations .. 18 DELETE Operations.. 18 Description of Data Input .. 19 Conventions for Data Input .. 21 Reducing Chemical Equations to a Standard Form .. 24 Conventions for Documentation.. 26 Getting Started .. 27 Units .. 30 Keywords .. 30 ADVECTION .. 32 Example data block .. 32 Explanation .. 32 Notes .. 35 Example problems.. 37iv Related keywords .. 37 CALCULATE_VALUES .. 38 Example data block .. 38 Explanation.. 38 Notes .. 39 Example problems .. 39 Related keywords .. 39 COPY .. 40 Example data block .. 40 Explanation.. 40 Notes .. 41 Example problems .. 41 Related keywords .. 41 DATABASE .. 42 Example data block .. 42 Explanation.. 42 Notes .. 42 Example problems .. 42 DELETE .. 43 Example data block.

5 43 Explanation.. 43 Notes .. 47 Related keywords .. 47 DUMP .. 48 Example data block .. 48 Explanation.. 48 Notes .. 52 Related keywords .. 53 END.. 54 Example problems .. 54 EQUILIBRIUM_PHASES .. 55 Example data block .. 55 Explanation.. 55 Notes .. 57 Example problems .. 58 Related keywords .. 58 EXCHANGE .. 59 Example data block 1 .. 59 Explanation 1 .. 59 Notes 1 .. 61 Example data block 2 .. 62 Explanation 2 .. 62 Notes 2 .. 63 vExample problems.. 64 Related keywords .. 65 EXCHANGE_MASTER_SPECIES .. 66 Example data block .. 66 Explanation .. 66 Notes .. 66 Example problems.. 67 Related keywords .. 67 EXCHANGE_SPECIES .. 68 Example data block .. 68 Explanation .. 68 Notes .. 70 Example problems.. 71 Related keywords .. 71 GAS_PHASE .. 72 Example data block 1.

6 72 Explanation 1.. 73 Notes 1 .. 74 Example data block 2 .. 74 Explanation 2.. 75 Notes 2 .. 76 Example data block 3 .. 76 Explanation 3.. 76 Notes 3 .. 77 Example problems.. 78 Related keywords .. 78 INCLUDE$ .. 79 Example.. 79 Notes .. 79 Example problems.. 80 Related keywords .. 80 INCREMENTAL_REACTIONS .. 81 Example data block .. 81 Explanation .. 81 Notes .. 81 Example problems.. 83 Related keywords .. 83 INVERSE_MODELING .. 84 Example data block .. 84 Explanation .. 84 Notes .. 92 Example problems.. 96 Related keywords .. 96vi ISOTOPES .. 97 Example data block .. 97 Explanation.. 97 Notes .. 98 Example problems .. 99 Related keywords .. 99 ISOTOPE_ALPHAS .. 100 Example data block .. 100 Explanation.. 100 Notes .. 100 Example problems.

7 101 Related keywords .. 101 ISOTOPE_RATIOS.. 102 Example data block .. 102 Explanation.. 102 Notes .. 102 Example problems .. 103 Related keywords .. 103 KINETICS .. 104 Example data block 1 .. 104 Explanation 1 .. 104 Example data block 2 .. 109 Explanation 2 .. 109 Notes .. 110 Example problems .. 111 Related keywords .. 111 KNOBS .. 112 Example data block .. 112 Explanation.. 112 Notes .. 116 Example problems .. 117 LLNL_AQUEOUS_MODEL_PARAMETERS.. 118 Example data block .. 118 Explanation.. 118 Notes .. 120 Example problems .. 120 Related keywords .. 120 MIX .. 121 Example data block .. 121 Explanation.. 121 Notes .. 121 Example problems .. 122 Related keywords .. 122 viiNAMED_EXPRESSIONS .. 123 Example data block .. 123 Explanation .. 123 Notes .. 124 Example problems.

8 125 Related keywords .. 125 PHASES .. 126 Example data block 1 .. 126 Explanation 1.. 126 Notes 1 .. 128 Example data block 2 .. 129 Explanation 2.. 130 Notes 2 .. 130 Example problems.. 131 Related keywords .. 131 PITZER .. 132 Example data block 1 .. 132 Explanation 1.. 132 Notes 1 .. 133 Example data block 2 .. 133 Explanation 2.. 134 Notes 2 .. 137 Example problems.. 138 Related keywords .. 138 PRINT .. 139 Example data block .. 139 Explanation .. 139 Notes .. 146 Example problems.. 147 Related keywords .. 147 RATES .. 148 Example data block .. 148 Explanation .. 149 Notes .. 149 Example problems.. 152 Related keywords .. 152 REACTION .. 153 Example data block 1 .. 153 Explanation 1.. 153 Example data block 2 .. 154 Explanation 2.

9 154 Notes .. 155 Example problems.. 156viii Related keywords .. 156 REACTION_PRESSURE .. 157 Example data block 1 .. 157 Explanation 1 .. 157 Example data block 2 .. 157 Explanation 2 .. 157 Notes .. 158 Example problems .. 158 Related keywords .. 159 REACTION_TEMPERATURE .. 160 Example data block 1 .. 160 Explanation 1 .. 160 Example data block 2 .. 160 Explanation 2 .. 160 Notes .. 161 Example problems .. 162 Related keywords .. 162 RUN_CELLS.. 163 Example data block .. 163 Explanation.. 163 Notes .. 164 Example problems .. 165 Related keywords .. 165 SAVE .. 166 Example data block .. 166 Explanation.. 166 Notes .. 166 Example problems .. 167 Related keywords .. 167 SELECTED_OUTPUT .. 168 Example data block .. 168 Explanation.. 169 Notes .. 177 Example problems .. 178 Related keywords.

10 178 SIT.. 180 Example data block .. 180 Explanation.. 180 Notes .. 180 Example problems .. 181 Related keywords .. 181 SOLID_SOLUTIONS .. 182 Example data block .. 182 ixExplanation .. 182 Notes .. 186 Example problems.. 188 Related keywords .. 188 SOLUTION .. 189 Example data block .. 189 Explanation .. 189 Notes .. 194 Example problems.. 195 Related keywords .. 195 SOLUTION_MASTER_SPECIES .. 196 Example data block .. 196 Explanation .. 196 Notes .. 197 Example problems.. 198 Related keywords .. 198 SOLUTION_SPECIES .. 199 Example data block .. 199 Explanation .. 200 Notes .. 204 Example problems.. 207 Related keywords .. 207 SOLUTION_SPREAD .. 208 Example data block .. 208 Explanation .. 208 Notes .. 212 Example problems.. 212 Related keywords.