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A Spreadsheet-Coupled SOLGAS a Computerized Thermodynamic WETO- 140 (Rev. 1) K-25 A Spreadsheet-Coupled SOLGAS A Computerized Thermodynamic Equilibrium Calculation T 001 L. D. Trowbridge J. M. Leitnaker Technical Analysis and Operations Division Prepared by the Oak Ridge K-25 Site Oak Ridge, Tennessee 37831-7101 managed by LOCK XEED MARTIN ENERGY SYSTEMS, INC. for the U.S. DEPARTMENT OF ENERGY under contract DE-AC05-840R2 1400 QF DISCLAIMER This document 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, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness 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. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. DISCLAIMER Portions of this document may be illegible in electronic image products. Images are produced from the best available original document. WETO-140 (Rev. 1) A Spreadsheet-Coupled SOLGAS A Computerized Thermodynamic Equilibrium Calculation Tool L. D. Trowbridge J. M. Leitnaker Technical Analysis and Operations Division July 1995 This document has been approved for refease Prepared by the Oak Ridge K-25 Site Oak Ridge, Tennessee 37831-7101 managed by LOCKHEED MARTIN ENERGY SYSTEMS, INC. for the U.S. DEPARTMENT OF ENERGY under contract DE-AC05-840R21400 . TABLE OF CONTENTS RGURES ......................................................... vii ABSTRACT ....................................................... ix FOREWORD ...................................................... xi 1.INTRODUCTION .............................................. 1 A . Anoverview ............................................ 1 1. SOLGASdefined ...................................... 1 2 . DeliberateGoals ....................................... 1 3. Minimum reading requirements ............................ 2 4. System requirements .................................... 4 B . Calculations SOLGAS can perform ............................. 4 1. Species and amounts present at equilibrium .................... 4 2. Species and amounts present at pseudoequilibrium ............... 4 3 . Amount of heat released in a reaction ........................ 4 4. Possible temperature rise ................................. 4 5. Gas pressure or volume change ............................ 5 6. Aid in adjustment of thermodynamic data ..................... 5 C . Derivation of program ...................................... 5 D . Computations of the program ................................. 6 1. Mathematical formalism ................................. 6 2 . Units and conventions ................................... 7 3 . Sourcesoferror ....................................... 8 4. Restrictions .......................................... 9 5. output ............................................. 9 E . Modifications to SOLGAS ................................... 10 1. Readability .......................................... 10 2 . Elemental specification eliminated .......................... 10 3 . Specifying degrees of freedom: DOF.FOR .................... 10 4. Alternative thermodynamic calculations ...................... 10 5 . Heat calculations ...................................... 10 6 . Automated inputs ...................................... 10 7 . Revised format for data inputs ............................. 11 8. Revised format for data outputs ............................ 11 9 . Calculation of species composition .......................... 11 10. Error corrections ...................................... 11 11. Program portability .................................... 11 12. Error trapping ....................................... 11 13. Inconsistent array bounds ............................... 12 14. Auxiliary programs to treat output data ...................... 12 15. Changing thermodynamic data "on line." ..................... 12 16. Calculations for systems which include non-ideal solutions ......... 12 iii 11 . GETTING READY TO USE SOLGAS .............................. 12 A . The thermodynamic data file ................................ 12 1. Reason for the format ................................... 12 2 . Description of the file ................................... 13 3. Preparation of the file ................................... 16 B . An optional file to vary starting conditions ........................ 16 1. Purpose of the file ...................................... 16 2 . Description of the file ................................... 16 3. Operation of the file .................................... 16 4 . Preparation of the file ................................... 16 5. An example file ....................................... 17 III . USING SOLGAS ............................................. 17 A . Introduction ............................................. 17 B . Definitions: our use of names for input and output files ............... 17 C . Starting SOLGAS.......................................... 18 D . Quitting SOLGAS: CHOICE 9 ................................ 19 E . Initial interactive choices .................................... 19 CHOICE1 ............................................. 19 CHOICE 2 .............................................. 19 F. Other data following either CHOICE 1 or CHOICE 2 required by SOLGAS 20 G . An automated data entry, CHOICE 12 ............................ 20 H . Saving calculated data ...................................... 20 CHOICE 10 ............................................ 20 CHOICE 11 ............................................ 21 I. Other choices ............................................. 21 CHOICE 3 ............................................. 21 CHOICE 4 ............................................. 21 CHOICE5 ............................................. 21 CHOICE6 ............................................. 21 CHOICE7 ............................................. 22 CHOICE8 ............................................. 22 CHOICE 13 ............................................ 22 IV . Automated calculation of adiabatic temperature rise: Use of ADIABAT ....... 22 A . Description of ADIABAT ................................... 22 B . Reasonforuse ........................................... 22 C . Organization of ADIABAT .................................. 23 D . Preparation of the control file ................................. 23 E . Preparation to run ADIABAT ................................. 24 F. Operation of ADIABAT ..................................... 24 G . Treatment of output ........................................ 25 H . Temporary files .......................................... 25 I . Ahintonspeed ........................................... 25 J . Limitations .............................................. 26 iv K . Common errors in ADIABAT ................................ 26 1. Translationerror ...................................... 26 2 . MissingDOSfile ...................................... 26 3 . Badcommand ........................................ 26 V . Semi-Automated plotting of data: using MASSAGE ...................... 26 A . Reason for program ........................................ 26 B . Starting MASSAGE ....................................... 27 C . Output from MASSAGE .................................... 27 APPENDIX A . General Comments On Appendices ........................ 29 APPENDIX B . Elementary Examples .................................. 29 I . The relationships among water. ice. and water vapor .............. 29 11 . Input and output of SOLGAS using ice and water as an example..... 29 111 . Prediction of boiling point of water ......................... 34 APPENDIX C . Calculation Of a Simple Phase Diagram: The Uranium-Fluorine System Between UF, And UF, ........... 36 APPENDIX D . Burning UF, In Fluorine . Use Of ADIABAT.................. 39 APPENDIX E . Calculations In The Cl-F-O-H System ...................... 43 APPENDIX F. Use Of a Spreadsheet As a Database For SOLGAS Input ......... 46 I . Advantage of a spreadsheet database ......................... 46 I1. Cautions In The Use Of Other Spreadsheets ................... 46 111 . A Lotus 1-2-3 version of LIBRARY ........................ 46 APPENDIX G . Calculations of non-ideal solutions ......................... 49 I . Introduction .......................................... 49 I1. Questions and choices for CHOICE 14 ....................... 53 111 . Calculation of equilibria in the CCl,-CH, OH system ............. 53 IV . Calculations of equilibria in the HF-H, 0 System ............... 54 V . Treatment of the ternary mixture A-B-C ...................... 59 APPENDIX H . AQUEOUS SOLUTIONS .............................. 63 I . Introduction .......................................... 63 I1 . Limitations and caveats applicable to aqueous solutions ........... 63 REFERENCES ..................................................... 69 'V FIGURES Figure Page 1. Organization of the Spreadsheet-Coupled SOLGAS system .................. 3 2 . Example of a SOLGAS data file ..................................... 12 3. An
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