Domino: getting started. Domino introduction MAC users:open Window...

Domino: getting started

Domino introduction

MAC users: open Window "TheriakDominoMAC/Working"

open file "THERIN"

open Terminalcd to folder "TheriakDominoMAC/Working"

Microsoft serfs: open Window "TheriakDominoWIN/Working"

open file "THERIN"

double-click "start.bat"

Domino introduction

Simplified flowchart for Theriak

! -----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 20000 AL(2)SI(1)O(?) * this calculates the triple point1 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 tabelle1 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

Domino introduction

Simplified flowchart for Domino

Given is the chemical composition of a synthetic mixture:

wt% Mol.wt Mol

SiO2 48.42 60.084 60

Al2O3 41.09 101.961 30

Na2O 4.16 61.979 5

K2O 6.33 94.196 5

Calculate a P-T equilibrium assemblage diagram, using the database JUN92.bs

Temperature range: 500 - 900 oC

Pressure range: 1000 - 13000 Bar

0 SI(60)AL(60)K(10)NA(10) O(?) *

Domino introduction

Several blanksSeveral blanks

Zero Star

Domino introduction

0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) *

Bulk: ms+pg (+SiO2 +H2O)

THERIN:

theriak

database JUN92.bstype of calculations loop

Temperature and Pressure 600 6000

Several blanks

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: -----------------------

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: ---------------------------------------

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: -----------------------------

Domino introduction

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

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: ------------------

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: ----------------

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: -------------------------

Domino introduction

0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) *

THERIN:

theriak

database filesdatabase ?database <CR>type of calculations ?type of calculations loopTemperature and Pressure 600 6000Temperature and Pressure 650 6000Temperature and Pressure 700 6000

Several blanks

file names

help function

use previous value

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

0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) *

THERIN:

theriak

database filesdatabase ?database <CR>type of calculations ?type of calculations loopTemperature and Pressure 600 6000Temperature and Pressure 650 6000Temperature and Pressure 700 6000

Several blanks

file names

help function

use previous value

Domino introduction

0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) *

Calculate a P-T equilibrium assemblage diagram, using the database JUN92.bs

X-axis TC 500 900Y-axis P 1000 13000calculation type .labeling of reactions 1

Several blanks

THERIN:

domino

Domino introduction

guzzler

explot

graphics file name coplotsize of labels <CR>option <CR>

graphics file name clean

open file "plot.ps"

Domino introduction

0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) *

Calculate isopleths of muscovite, from 0 to 1 in steps of 0.05, using the database JUN92.bs

X-axis TC 500 900Y-axis P 1000 13000calculation type WHITE MICA Ms 1 0 1 0.05labeling of reactions 1

THERIN:

Several blanks

1: use phase with less Ms (if more than one solution phase stable)

domino

Domino introduction

0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) *

Calculate isopleths of muscovite, from 0 to 0.2 in steps of 0.01, using the database JUN92.bs

X-axis TC 500 900Y-axis P 1000 13000calculation type WHITE MICA Ms 2 0 0.2 0.01labeling of reactions 1

THERIN:

Several blanks

2: use phase with more Ms (if more than one solution phase stable)

domino

Domino introduction

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(?) *

Calculate a pseudobinary phase diagram (Pg-Ms, +SiO2,+H2O), using the database JUN92.bs

Pressure: 3000 Bar

X-axis BIN 0 1Y-axis TC 500 700Pressure 3000calculation type .labeling of reactions 1

THERIN:

Several blanks

domino

For pseudobinaries: add two lines for the two end-compositions

Domino introduction

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(?) *

Calculate a pseudobinary phase diagram (Pg-Ms, +SiO2,+H2O), using the database JUN92.bs

Pressure: 3000 Bar

X-axis BIN 0 1Y-axis TC 500 700Pressure 3000calculation type .labeling of reactions -1

THERIN:

Several blanks

domino

Domino introduction

0 SI(60)AL(60)K(10)NA(10) SI(100)H(100)O(?) *

Calculate a ln(aquartz) - ln(acorundum) diagram, using the database JUN92.bs

ln(a)-range: -5 to +5

Temperature: 500 oC

Pressure: 3000 Bar

X-axis LNA(Co) -5 5Y-axis LNA(aQz) -5 5Temperature 500Pressure 3000calculation type .labeling of reactions 1

THERIN:

Several blanks

domino

Domino introduction

Domino: getting started. Domino introduction MAC users:open Window...

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