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"

Domino introduction Simplified flowchart for Theriak

! -----Version: ! 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 ! 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( )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

Domino introduction Simplified flowchart for Domino

Given is the chemical composition of a synthetic mixture: wt%Mol.wtMol SiO Al 2 O Na 2 O K2OK2O Calculate a P-T equilibrium assemblage diagram, using the database JUN92.bs Temperature range: o C Pressure range: Bar 0 SI(60)AL(60)K(10)NA(10) O(?) * Domino introduction Several blanks Zero Star

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 Pressure Several blanks

Domino introduction equilibrium assemblage: P = bar P(Gas) = bar T = C = K stable phases: 4 loop = 9 loop2 = 1 max.phases = 61 gcalc = blkshift = E-14 G(-) = E-13 G(System) = stepsize = E+00 R = phase N mol% x x activity act.(x) WHITE_MICA_Ms MUSCOVITE E E E-01 PARAGONITE E E E-01 [Si(Z)] = [Al(Z)] = WHITE_MICA_Pg MUSCOVITE E E E-01 PARAGONITE E E E-01 [Si(Z)] = [Al(Z)] = A-QUARTZ STEAM 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 | | WHITE_MICA_Pg | | A-QUARTZ | | | | total of solids | | gases and fluids N volume/mol volume[ccm] wt/mol wt [g] density [g/ccm] STEAM 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 | WHITE_MICA_Pg | | total H2O in solids | | wt% of gases and fluids N H2O[pfu] H2O[mol] H2O [g] | phase | STEAM | H2O content of stable phases:

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 Pressure Several blanks

Domino introduction considered phases: G O AL H K NA SI E 1 "O" : "AL" : "H" : "K" : "NA" : "SI" : "E" : DIASPORE : KALSILITE : KAOLINITE : ALEUCITE : BLEUCITE : NEPHELINE : PYROPHYLLITE : A-QUARTZ : B-QUARTZ : COESITE : CORUNDUM : ALPHA CRISTOBALI : BETA CRISTOBALIT : LOW TRIDYMITE : HIGH TRIDYMITE : ANDALUSITE : KYANITE : SILLIMANITE : ALBITE : K-FELDSPAR : MUSCOVITE : PARAGONITE : JADEITE : STEAM : OXYGEN : HYDROGEN : considered phases:

Domino introduction solution phases: 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) = W(112) = K= 0.00 K= 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) = W(112) = 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 E E E E E-01 S 89 WHITE MICA E E E E E-01 P 15 A-QUARTZ E E E+00 P 31 STEAM E E E+00 P 33 HYDROGEN E E E+00 P -7 "E" E E E+00 S 85 FSP E E E E E P -1 "O" E E E-19 P -2 "AL" E E E-25 P -3 "H" E E E-02 P -4 "K" E E E-19 P -5 "NA" E E E-16 P -6 "SI" E E E-21 P 8 DIASPORE E E E-01 P 9 KALSILITE E E E-03 P 10 KAOLINITE E E E-02 P 11 ALEUCITE E E E-02 P 12 BLEUCITE E E E-02 P 13 NEPHELINE E E E-02 P 14 PYROPHYLLITE E E E-01 P 16 B-QUARTZ E E E-01 P 17 COESITE E E E-01 P 18 CORUNDUM E E E-01 P 19 ALPHA CRISTOBALI E E E-01 P 20 BETA CRISTOBALIT E E E-01 P 21 LOW TRIDYMITE E E E-01 P 22 HIGH TRIDYMITE E E E-01 P 23 ANDALUSITE E E E-01 P 24 KYANITE E E E-01 P 25 SILLIMANITE E E E-01 P 26 ALBITE E E E-01 P 27 K-FELDSPAR E E E-01 P 28 MUSCOVITE E E E-01 P 29 PARAGONITE E E E-01 P 30 JADEITE E E E-02 P 32 OXYGEN E E E activities of all phases:

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 Pressure Temperature and Pressure Temperature and Pressure Several blanks file names help function use previous value

THERIAK file names defined in "theriak.ini" I/O Type File name Description *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(?) * Bulk: ms+pg (+SiO 2 +H 2 O) THERIN: theriak databasefiles database? database type of calculations? type of calculationsloop Temperature and Pressure Temperature and Pressure Temperature and Pressure 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(?) * Bulk: ms+pg (+SiO 2 +H 2 O) Calculate a P-T equilibrium assemblage diagram, using the database JUN92.bs Temperature range: o C Pressure range: Bar X-axisTC Y-axisP calculation type. labeling of reactions1 Several blanks THERIN: domino dot

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

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 isopleths of muscovite, from 0 to 1 in steps of 0.05, using the database JUN92.bs Temperature range: o C Pressure range: Bar X-axisTC Y-axisP calculation typeWHITE MICA Ms labeling of reactions1 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(?) * 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: o C Pressure range: Bar X-axisTC Y-axisP calculation typeWHITE MICA Ms labeling of reactions1 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(?) * 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: o C Pressure:3000 Bar X-axisBIN 0 1 Y-axisTC Pressure3000 calculation type. labeling of reactions1 THERIN: Several blanks domino dot 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(?) * 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: o C Pressure:3000 Bar X-axisBIN 0 1 Y-axisTC Pressure3000 calculation type. labeling of reactions-1 THERIN: Several blanks domino dot

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 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

Domino introduction