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Domino: getting started

Domino: getting started. Domino introduction. MAC users:. open Window "TheriakDominoMAC/Working" open file "THERIN" open Terminal cd to folder "TheriakDominoMAC/Working". Microsoft serfs:. open Window "TheriakDominoWIN/Working" open file "THERIN" double-click "start.bat".

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Domino: getting started

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  1. Domino: getting started

  2. Domino introduction MAC users: open Window "TheriakDominoMAC/Working" open file "THERIN" open Terminal cd to folder "TheriakDominoMAC/Working" Microsoft serfs: open Window "TheriakDominoWIN/Working" open file "THERIN" double-click "start.bat"

  3. Domino introduction Simplified flowchart for Theriak

  4. Domino introduction File THERIN ! -----Version: 05.09.06 ! Comments in this file start with ! at position 1. ! !blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah !blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah !blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah !blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah !blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah !blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah blah !----------------------------------------------------------------------------------- 400 2000 0 AL(2)SI(1)O(?) * this calculates the triple point 1 SI(54.39)AL(26.79)FE(6.20)MG(3.54)CA(0.60)NA(1.52)K(6.96)O(163.545)H(60)O(30) * TN307.aus tabelle 1 K(0.5)NA(0.5)AL(3)SI(3)O(12)H(2) SI(10)O(20) H(20)O(10) * 1 CA(1)S(1)O(4)H(40)O(20) * 1 CA(1)C(1)O(3)H(20)O(10) * 1 SI(1)O(2)H(20)O(10) * 1 SI(1)O(2) *

  5. Domino introduction Simplified flowchart for Domino

  6. Domino introduction Given is the chemical composition of a synthetic mixture: • Calculate a P-T equilibrium assemblage diagram, using the database JUN92.bs • Temperature range: 500 - 900 oC • Pressure range: 1000 - 13000 Bar Zero Star 0 SI(60)AL(60)K(10)NA(10) O(?) * Several blanks Several blanks

  7. Domino introduction Bulk: ms+pg (+SiO2 +H2O) 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * THERIN: theriak database JUN92.bs type of calculations loop Temperature and Pressure 600 6000 Several blanks

  8. Domino introduction ----------------------- equilibrium assemblage: ----------------------- ----------------------- equilibrium assemblage: ----------------------- P = 6000.00 bar P(Gas) = 6000.00 bar T = 600.00 C = 873.15 K stable phases: 4 loop = 9 loop2 = 1 max.phases = 61 gcalc = 11768 blkshift = 6.92779E-14 G(-) = 9.09495E-13 G(System) = -231553688.02 stepsize = 0.00000E+00 R = 8.3143000 phase N mol% x x activity act.(x) ----- - ---- - - -------- ------- 0 2 WHITE_MICA_Ms 17.947487 11.964992 MUSCOVITE 0.538443 5.38443E-01 6.84479E-01 6.84479E-01 PARAGONITE 0.461557 4.61557E-01 9.12896E-01 9.12896E-01 [Si(Z)] = 0.750000 [Al(Z)] = 0.250000 0 2 WHITE_MICA_Pg 2.052513 1.368342 MUSCOVITE 0.163847 1.63847E-01 6.84479E-01 6.84479E-01 PARAGONITE 0.836153 8.36153E-01 9.12896E-01 9.12896E-01 [Si(Z)] = 0.750000 [Al(Z)] = 0.250000 15 0 A-QUARTZ 100.000000 66.666667 31 0 STEAM 30.000000 20.000000

  9. Domino introduction --------------------------------------- volumes and densities of stable phases: --------------------------------------- --------------------------------------- volumes and densities of stable phases: --------------------------------------- solid phases N volume/mol volume[ccm] vol% | wt/mol wt [g] wt % | density [g/ccm] ------------ | | WHITE_MICA_Ms 17.9475 139.4579 2502.9181 49.5664 | 390.8731 7015.1900 50.7850 | 2.802805 WHITE_MICA_Pg 2.0525 135.8518 278.8376 5.5219 | 384.8389 789.8867 5.7182 | 2.832784 A-QUARTZ 100.0000 22.6787 2267.8724 44.9117 | 60.0843 6008.4300 43.4968 | 2.649369 ---------- -------- | ---------- -------- | ---------- total of solids 5049.6281 100.0000 | 13813.5067 100.0000 | 2.735549 gases and fluids N volume/mol volume[ccm] wt/mol wt [g] density [g/ccm] ---------------- STEAM 30.0000 20.9867 629.6001 18.0153 540.4584 0.858415

  10. Domino introduction ----------------------------- H2O content of stable phases: ----------------------------- ----------------------------- H2O content of stable phases: ----------------------------- | wt% of wt% of wt% of solid phases N H2O[pfu] H2O[mol] H2O [g] | phase solids H2O.solid ------------ | WHITE_MICA_Ms 17.9475 1.000 17.9475 323.3290 | 4.60898 2.34067 89.7374 WHITE_MICA_Pg 2.0525 1.000 2.0525 36.9766 | 4.68125 0.26768 10.2626 -------- ---------- | -------- total H2O in solids 20.0000 360.3056 | 2.60836 | wt% of gases and fluids N H2O[pfu] H2O[mol] H2O [g] | phase ---------------- | STEAM 30.0000 1.000 30.0000 540.4584 | 100.00000

  11. Domino introduction Bulk: ms+pg (+SiO2 +H2O) 1 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * THERIN: theriak database JUN92.bs <CR> type of calculations loop <CR> Temperature and Pressure 600 6000 Several blanks

  12. Domino introduction ------------------ considered phases: ------------------ ------------------ considered phases: ------------------ G O AL H K NA SI E 1 "O" : 0.00 1.00 - - - - - - 2 "AL" : 0.00 - 1.00 - - - - - 3 "H" : 0.00 - - 1.00 - - - - 4 "K" : 0.00 - - - 1.00 - - - 5 "NA" : 0.00 - - - - 1.00 - - 6 "SI" : 0.00 - - - - - 1.00 - 7 "E" : 0.00 - - - - - - 1.00 8 DIASPORE : -1044173.27 2.00 1.00 1.00 - - - - 9 KALSILITE : -2244364.47 4.00 1.00 - 1.00 - 1.00 - 10 KAOLINITE : -4346034.49 9.00 2.00 4.00 - - 2.00 - 11 ALEUCITE : -3211627.09 6.00 1.00 - 1.00 - 2.00 - 12 BLEUCITE : -3210889.58 6.00 1.00 - 1.00 - 2.00 - 13 NEPHELINE : -2220928.67 4.00 1.00 - - 1.00 1.00 - 14 PYROPHYLLITE : -5903966.59 12.00 2.00 2.00 - - 4.00 - 15 A-QUARTZ : -953315.47 2.00 - - - - 1.00 - 16 B-QUARTZ : -953109.57 2.00 - - - - 1.00 - 17 COESITE : -949699.07 2.00 - - - - 1.00 - 18 CORUNDUM : -1740420.32 3.00 2.00 - - - - - 19 ALPHA CRISTOBALI : -950212.95 2.00 - - - - 1.00 - 20 BETA CRISTOBALIT : -950330.94 2.00 - - - - 1.00 - 21 LOW TRIDYMITE : -950355.72 2.00 - - - - 1.00 - 22 HIGH TRIDYMITE : -950393.85 2.00 - - - - 1.00 - 23 ANDALUSITE : -2694387.64 5.00 2.00 - - - 1.00 - 24 KYANITE : -2695241.39 5.00 2.00 - - - 1.00 - 25 SILLIMANITE : -2695125.89 5.00 2.00 - - - 1.00 - 26 ALBITE : -4147257.17 8.00 1.00 - - 1.00 3.00 - 27 K-FELDSPAR : -4183924.96 8.00 1.00 - 1.00 - 3.00 - 28 MUSCOVITE : -6291794.07 12.00 3.00 2.00 1.00 - 3.00 - 29 PARAGONITE : -6249498.76 12.00 3.00 2.00 - 1.00 3.00 - 30 JADEITE : -3175459.69 6.00 1.00 - - 1.00 2.00 - 31 STEAM : -359169.20 1.00 - 2.00 - - - - 32 OXYGEN : -115132.48 2.00 - - - - - - 33 HYDROGEN : -50497.68 - - 2.00 - - - -

  13. Domino introduction ---------------- solution phases: ---------------- ---------------- solution phases: ---------------- --------------------- 1 FSP : solution model: from external subroutine + Margules type excess function info: external+margules 1 ALBITE ( 26) A(Ab) = X(Ab)*(1-X(An)**2) 2 K-FELDSPAR ( 27) A(Kfs) = X(Or)*(1-X(An)**2) Margules parameters: W(122) = 12180.56 W(112) = 20690.56 K= 0.00 K= 0.00 --------------------- 2 WHITE MICA : solution model: ideal one site mixing + Margules type excess function info: ideal+margules MUSCOVITE [Z]:Si,Si,Si,Al PARAGONITE [Z]:Si,Si,Si,Al 1 MUSCOVITE ( 28) A(Ms) = X(Ms) 2 PARAGONITE ( 29) A(Pg) = X(Pg) Margules parameters: W(122) = 17762.00 W(112) = 8862.00 K= 0.00 K= 0.00 structural endmembers: MUSCOVITE PARAGONITE

  14. Domino introduction ------------------------- activities of all phases: ------------------------- ------------------------- activities of all phases: ------------------------- phase N G activity S 91 WHITE MICA 1.79475E+01 2.27374E-13 1.00000E+00 5.3844E-01 4.6156E-01 S 89 WHITE MICA 2.05251E+00 2.27374E-13 1.00000E+00 1.6385E-01 8.3615E-01 P 15 A-QUARTZ 1.00000E+02 0.00000E+00 1.00000E+00 P 31 STEAM 3.00000E+01 0.00000E+00 1.00000E+00 P 33 HYDROGEN -4.44089E-16 0.00000E+00 1.00000E+00 P -7 "E" 0.00000E+00 0.00000E+00 1.00000E+00 S 85 FSP -1.33227E-15 0.00000E+00 1.00000E+00 9.7648E-01 2.3524E-02 -------------------------------------------------------------------- P -1 "O" 0.00000E+00 3.08672E+05 3.42198E-19 P -2 "AL" 0.00000E+00 4.08781E+05 3.51066E-25 P -3 "H" 0.00000E+00 2.52488E+04 3.08698E-02 P -4 "K" 0.00000E+00 3.05729E+05 5.13214E-19 P -5 "NA" 0.00000E+00 2.61343E+05 2.32060E-16 P -6 "SI" 0.00000E+00 3.35972E+05 7.96248E-21 P 8 DIASPORE 0.00000E+00 7.19988E+03 3.70920E-01 P 9 KALSILITE 0.00000E+00 4.08045E+04 3.62198E-03 P 10 KAOLINITE 0.00000E+00 2.25119E+04 4.50052E-02 P 11 ALEUCITE 0.00000E+00 2.68573E+04 2.47348E-02 P 12 BLEUCITE 0.00000E+00 2.75948E+04 2.23454E-02 P 13 NEPHELINE 0.00000E+00 1.98544E+04 6.48998E-02 P 14 PYROPHYLLITE 0.00000E+00 1.20416E+04 1.90385E-01 P 16 B-QUARTZ 0.00000E+00 2.05898E+02 9.72036E-01 P 17 COESITE 0.00000E+00 3.61639E+03 6.07653E-01 P 18 CORUNDUM 0.00000E+00 3.15679E+03 6.47368E-01 P 19 ALPHA CRISTOBALI 0.00000E+00 3.10252E+03 6.52225E-01 P 20 BETA CRISTOBALIT 0.00000E+00 2.98453E+03 6.62912E-01 P 21 LOW TRIDYMITE 0.00000E+00 2.95974E+03 6.65179E-01 P 22 HIGH TRIDYMITE 0.00000E+00 2.92161E+03 6.68682E-01 P 23 ANDALUSITE 0.00000E+00 2.50493E+03 7.08185E-01 P 24 KYANITE 0.00000E+00 1.65118E+03 7.96564E-01 P 25 SILLIMANITE 0.00000E+00 1.76668E+03 7.83992E-01 P 26 ALBITE 0.00000E+00 1.56879E+02 9.78622E-01 P 27 K-FELDSPAR 0.00000E+00 7.87491E+03 3.37985E-01 P 28 MUSCOVITE 0.00000E+00 2.75211E+03 6.84479E-01 P 29 PARAGONITE 0.00000E+00 6.61596E+02 9.12896E-01 P 30 JADEITE 0.00000E+00 1.86389E+04 7.67293E-02 P 32 OXYGEN 0.00000E+00 5.02211E+05 9.03959E-31

  15. Domino introduction Bulk: ms+pg (+SiO2 +H2O) 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * THERIN: theriak file names database files database ? database <CR> type of calculations ? type of calculations loop Temperature and Pressure 600 6000 Temperature and Pressure 650 6000 Temperature and Pressure 700 6000 help function use previous value help function Several blanks

  16. Domino introduction THERIAK file names defined in "theriak.ini" ------------------------------------------- I/O Type File name Description -------------------------------------------------------------------------------- 01 *ini theriak.ini Program initialization data file 02 *hlp thhelp.txt Help file 05 *kbd Keybord Keyboard (standard input) 06 *scr Screen Screen (standard output) 07 dat THERIN User's general input file 08 dbs Run-time defined Thermodynamic database 09 log theriak.last User responses during last run 10 out OUT Calculation results to print or view on screen 11 bin binout Graphic data for "pseudo-binary system" calculations 12 drv Run-time defined "Special calculations" directives to run program 13 tab loop_table Table of variable values; input to spreadsheet programs 14 tcp loop_tecplt Table of variable values; input to program "TecPlot" 25 inf loop_info info for tables of variable values *: Hard-coded file names (cannot be changed)! --------------------------------------------------------------------------------

  17. Domino introduction Bulk: ms+pg (+SiO2 +H2O) 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * THERIN: theriak file names database files database ? database <CR> type of calculations ? type of calculations loop Temperature and Pressure 600 6000 Temperature and Pressure 650 6000 Temperature and Pressure 700 6000 help function use previous value help function Several blanks

  18. Domino introduction Bulk: ms+pg (+SiO2 +H2O) 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * THERIN: • Calculate a P-T equilibrium assemblage diagram, using the database JUN92.bs • Temperature range: 500 - 900 oC • Pressure range: 1000 - 13000 Bar Several blanks domino X-axis TC 500 900 Y-axis P 1000 13000 calculation type . labeling of reactions 1 dot

  19. Domino introduction guzzler graphics file name coplot size of labels <CR> option <CR> explot graphics file name clean open file "plot.ps"

  20. Domino introduction

  21. Domino introduction Bulk: ms+pg (+SiO2 +H2O) 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * THERIN: • Calculate isopleths of muscovite, from 0 to 1 in steps of 0.05, using the database JUN92.bs • Temperature range: 500 - 900 oC • Pressure range: 1000 - 13000 Bar Several blanks domino X-axis TC 500 900 Y-axis P 1000 13000 calculation type WHITE MICA Ms 1 0 1 0.05 labeling of reactions 1 1: use phase with less Ms (if more than one solution phase stable)

  22. Domino introduction

  23. Domino introduction Bulk: ms+pg (+SiO2 +H2O) 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * THERIN: • Calculate isopleths of muscovite, from 0 to 0.2 in steps of 0.01, using the database JUN92.bs • Temperature range: 500 - 900 oC • Pressure range: 1000 - 13000 Bar Several blanks domino X-axis TC 500 900 Y-axis P 1000 13000 calculation type WHITE MICA Ms 2 0 0.2 0.01 labeling of reactions 1 2: use phase with more Ms (if more than one solution phase stable)

  24. Domino introduction

  25. Domino introduction Bulk: ms+pg (+SiO2 +H2O) 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * 0 SI(60)AL(60)NA(20) SI(100)H(100)O(?) * 0 SI(60)AL(60)K(20) SI(100)H(100)O(?) * THERIN: For pseudobinaries: add two lines for the two end-compositions • Calculate a pseudobinary phase diagram (Pg-Ms, +SiO2,+H2O), using the database JUN92.bs • Temperature range: 500 - 700 oC • Pressure: 3000 Bar Several blanks domino X-axis BIN 0 1 Y-axis TC 500 700 Pressure 3000 calculation type . labeling of reactions 1 dot

  26. Domino introduction

  27. Domino introduction Bulk: ms+pg (+SiO2 +H2O) 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * 0 SI(60)AL(60)NA(20) SI(100)H(100)O(?) * 0 SI(60)AL(60)K(20) SI(100)H(100)O(?) * THERIN: • Calculate a pseudobinary phase diagram (Pg-Ms, +SiO2,+H2O), using the database JUN92.bs • Temperature range: 500 - 700 oC • Pressure: 3000 Bar Several blanks domino X-axis BIN 0 1 Y-axis TC 500 700 Pressure 3000 calculation type . labeling of reactions -1 dot

  28. Domino introduction

  29. Domino introduction Bulk: ms+pg (+SiO2 +H2O) 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * THERIN: Calculate a ln(aquartz) - ln(acorundum) diagram, using the database JUN92.bs ln(a)-range: -5 to +5 Temperature: 500 oC Pressure: 3000 Bar Several blanks domino X-axis LNA(Co) -5 5 Y-axis LNA(aQz) -5 5 Temperature 500 Pressure 3000 calculation type . labeling of reactions 1 dot

  30. Domino introduction

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