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. ! -----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 !----------------------------------------------------------------------------------- 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) * Domino introduction File THERIN

5. Domino introduction Simplified flowchart for Domino

6. Given is the chemical composition of a synthetic mixture: wt%Mol.wtMol SiO 2 48.4260.08460 Al 2 O 3 41.09101.96130 Na 2 O4.1661.9795 K2OK2O6.3394.1965 Calculate a P-T equilibrium assemblage diagram, using the database JUN92.bs Temperature range: 500 - 900 o C Pressure range:1000 - 13000 Bar 0 SI(60)AL(60)K(10)NA(10) O(?) * Domino introduction Several blanks Zero Star

7. Domino introduction 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * Bulk: ms+pg (+SiO 2 +H 2 O) THERIN: theriak databaseJUN92.bs type of calculationsloop Temperature and Pressure600 6000 Several blanks

8. Domino introduction ----------------------- 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 ----------------------- equilibrium assemblage: -----------------------

9. Domino introduction --------------------------------------- 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 --------------------------------------- volumes and densities of stable phases: ---------------------------------------

10. Domino introduction ----------------------------- 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 ----------------------------- H2O content of stable phases: -----------------------------

11. Domino introduction 1 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * Bulk: ms+pg (+SiO 2 +H 2 O) THERIN: theriak databaseJUN92.bs type of calculationsloop Temperature and Pressure600 6000 Several blanks

12. Domino introduction ------------------ 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 - - - - ------------------ considered phases: ------------------

13. Domino introduction ---------------- 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 ---------------- solution phases: ----------------

14. Domino introduction ------------------------- 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 ------------------------- activities of all phases: -------------------------

15. Domino introduction 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * Bulk: ms+pg (+SiO 2 +H 2 O) THERIN: theriak databasefiles database? database type of calculations? type of calculationsloop Temperature and Pressure600 6000 Temperature and Pressure650 6000 Temperature and Pressure700 6000 Several blanks file names help function use previous value

16. 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)! -------------------------------------------------------------------------------- Domino introduction

17. 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * Bulk: ms+pg (+SiO 2 +H 2 O) THERIN: theriak databasefiles database? database type of calculations? type of calculationsloop Temperature and Pressure600 6000 Temperature and Pressure650 6000 Temperature and Pressure700 6000 Several blanks file names help function use previous value

18. Domino introduction 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * Bulk: ms+pg (+SiO 2 +H 2 O) Calculate a P-T equilibrium assemblage diagram, using the database JUN92.bs Temperature range: 500 - 900 o C Pressure range:1000 - 13000 Bar X-axisTC 500 900 Y-axisP 1000 13000 calculation type. labeling of reactions1 Several blanks THERIN: domino dot

19. Domino introduction guzzler explot graphics file namecoplot size of labels option graphics file nameclean open file "plot.ps"

20. Domino introduction

21. 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * Bulk: ms+pg (+SiO 2 +H 2 O) Calculate isopleths of muscovite, from 0 to 1 in steps of 0.05, using the database JUN92.bs Temperature range: 500 - 900 o C Pressure range:1000 - 13000 Bar X-axisTC 500 900 Y-axisP 1000 13000 calculation typeWHITE MICA Ms 1 0 1 0.05 labeling of reactions1 THERIN: Several blanks 1: use phase with less Ms (if more than one solution phase stable) domino

22. Domino introduction

23. 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * Bulk: ms+pg (+SiO 2 +H 2 O) Calculate isopleths of muscovite, from 0 to 0.2 in steps of 0.01, using the database JUN92.bs Temperature range: 500 - 900 o C Pressure range:1000 - 13000 Bar X-axisTC 500 900 Y-axisP 1000 13000 calculation typeWHITE MICA Ms 2 0 0.2 0.01 labeling of reactions1 THERIN: Several blanks 2: use phase with more Ms (if more than one solution phase stable) domino

24. Domino introduction

25. 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(?) * Bulk: ms+pg (+SiO 2 +H 2 O) Calculate a pseudobinary phase diagram (Pg-Ms, +SiO 2,+H 2 O), using the database JUN92.bs Temperature range: 500 - 700 o C Pressure:3000 Bar X-axisBIN 0 1 Y-axisTC 500 700 Pressure3000 calculation type. labeling of reactions1 THERIN: Several blanks domino dot For pseudobinaries: add two lines for the two end-compositions

26. Domino introduction

27. 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(?) * Bulk: ms+pg (+SiO 2 +H 2 O) Calculate a pseudobinary phase diagram (Pg-Ms, +SiO 2,+H 2 O), using the database JUN92.bs Temperature range: 500 - 700 o C Pressure:3000 Bar X-axisBIN 0 1 Y-axisTC 500 700 Pressure3000 calculation type. labeling of reactions-1 THERIN: Several blanks domino dot

28. Domino introduction

29. 0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) * Bulk: ms+pg (+SiO 2 +H 2 O) Calculate a ln(a quartz ) - ln(a corundum ) diagram, using the database JUN92.bs ln(a)-range:-5 to +5 Temperature: 500 o C Pressure:3000 Bar X-axisLNA(Co) -5 5 Y-axisLNA(aQz) -5 5 Temperature500 Pressure3000 calculation type. labeling of reactions1 THERIN: Several blanks dot domino

30. Domino introduction