! This file echos the "build" input for the calculation ! of a T-X(O) Schreinemakers projection (Connolly & Cesare 1993) ! for the graphite+fluid+quartz+aluminosilcate-saturated ! system CaO-FeO-Al2O3-SiO2-C-O-H-S, where sulfur fugacity ! is constrained by a specified pyrrhotite composition. ! There are three species of C-O-H-S fluids that are ! usually involved in silicate-carbonate reactions, ! CO2, H2O, and O2. These are constrained as a function ! of P-T-X(O) in one of two ways for graphitic rocks. ! Vertex can calculate these in two ways: (1) If the ! saturated phase components are H2O and CO2 (they are ! by default), then vertex will automatically compute ! these fugacities as a function of X(O) if the user ! chooses an equation of state for graphite saturated ! fluids (GCOH(s), see README.RK for a description of these ! equations of state). The user must then trick vertex ! into computing the fugacity of O2 by saturating the ! system with respect to the ideal-gas O2 component, if ! the user does this vertex will automatically calculate ! the f(O2) consistent with graphite saturation (or ! perhaps reduced activity) and the specified X(O). ! (2) the user must create a data base with the components ! O2, H2, and C, by using program CTRANSF to transform one ! of the default data bases, the user can then saturate ! the system with respect to carbon, and the compositions ! of all phases and species are projected through carbon, ! all C-O-H fluid equilibria are then expressed as a function ! of H2 and O2, and the user must instruct the equation of ! state to return f(H2) and f(O2) as a function of X(O). ! Method (2) is only necessary ! for the calculation of petrogenetic grids for graphite ! saturated rocks where it is possible that the system may ! become fluid undersaturated. ! This example illustrates method (1). ostrich{jamie}24: build Enter the name of the input file for Vertex (i.e. the file OUTPUT by this program) < 15 characters and left justified: in11.dat Enter the thermo data file name (e.g. hp90ver.dat), < 15 characters, left justified: hp93ver.dat Specify type of phase diagram calculation: 0 - for a Composition diagram 1 - for a Schreinemakers-type diagram 3 - for a Mixed-variable diagram 1 Do you want a print file (Y/N)? y Long print file format (Y/N)? n Do you want a graphics file (Y/N)? y Enter print file name, <15 characters, left justified: print11.out Enter graphics file name, <15 characters, left justified: plot11.out Specify reliability level [1-5, default is 5]: 1 - gives lowest efficiency, highest reliability 5 - gives highest efficiency, lowest reliability High values increase probability that a curve may be partially determined or skipped. Write full reaction equations (Y/N)? n Suppress console status messages (Y/N)? n Print dependent potentials for chemographies? Answer no if you do not know what this means. n The data base components are: NA2O MGO AL2O3 SIO2 K2O CAO TIO2 MNO FEO O2 H2O CO2 Do you want to redefine them (Y/N)? n Calculations with a saturated phase (Y/N)? The phase is: FLUID Its components can be: H2O CO2 Its compositional variable is: Y(CO2) y Enter number of components in the FLUID (1 or 2 for COH buffered fluids): 2 Do you want to do calculations with saturated components (Y/N)? y Select saturated components from the set: NA2O MGO AL2O3 SIO2 K2O CAO TIO2 MNO FEO O2 How many saturated components (<8)? 3 **warning ver015** the order you enter the components determines the saturation hierarchy and will effect your results (see Connolly 1990). Enter component names, left justified, one per line: O2 SIO2 AL2O3 Do you want to treat the potential of a component as an INDEPENDENT variable (Y/N)? n Select thermodynamic components from the set: NA2O MGO K2O CAO TIO2 MNO FEO How many thermodynamic components (<8)? 2 Enter component names, left justified, one per line: CAO FEO Select fluid equation of state: 0 - Modified Redlich-Kwong (MRK/DeSantis/Holloway) 1 - Kerrick & Jacobs 1981 (HSMRK) 2 - Hybrid MRK/HSMRK 3 - Saxena & Fei 1987 pseudo-virial expansion 4 - Bottinga & Richet 1981 (CO2 RK) 5 - Holland & Powell 1990 (CORK) 6 - Hybrid Haar et al 1979/HSMRK (TRKMRK) 7 - Graphite buffered COH MRK fluid 8 - Graphite buffered COH hybrid-EoS fluid 9 - Max X(H2O) GCOH fluid Cesare & Connolly 1993 10 - X(O) GCOH-fluid hybrid-EoS Connolly & Cesare 1993 11 - X(O) GCOH-fluid MRK Connolly & Cesare 1993 12 - X(O) GCOHS-fluid hybrid-EoS Connolly & Cesare 1993 13 - X(H2) H2-H2O hybrid-EoS 14 - hogbrd, dont use this if you dont know what it is. 15 - X(H2) low T H2-H2O hybrid-EoS 16 - X(O) H-O HSMRK/MRK hybrid-EoS 17 - X(O) H-O-S HSMRK/MRK hybrid-EoS 18 - Delany/HSMRK/MRK hybrid-EoS, for P > 10 kb 19 - X(O)-X(S) COHS hybrid-EoS Connolly & Cesare 1993 20 - X(O)-X(C) COHS hybrid-EoS Connolly & Cesare 1993 12 Choose a buffer: 1 - Py + Po 2 - Po 3 - f(S2) 2 Enter atomic Fe/S of pyrrhotite: 0.93 ! A pyrrhotite of composition Fe(.93)S Compute f(H2) & f(O2) as the dependent fugacities (do not unless you project through carbon) (Y/N)? ! If the user was using a database with ! Carbon as a component, then this would ! be a desired option (Method 2, above). n Reduce graphite activity (Y/N)? n working... Exclude phases (Y/N)? ! In this case I don't exclude any phases ! however generally if you make a component ! such as O2-saturated you should be careful ! that the only phase with the O2 composition ! is O2 (I happen to know this is true for ! hp93ver.dat), however, some files contain ! O2-buffers such as Mt-Hm (see Program Doc ! Sect 1.5) and Vertex would choose these (becuase ! they have a lower G) instead of the O2 reference ! gas. You would be able to tell this from the ! output where the possible and stable saturated ! component-phases are listed. n Select x-axis variable: 1 - P(bars) 2 - T(K) 3 - X(O) 3 Enter minimum and maximum values, respectively, for: X(O) 0.2 0.9999 Select y-axis variable: 2 - T(K) 3 - P(bars) 2 Enter minimum and maximum values, respectively, for: T(K) 753 873 Calculate sections as a function of a third variable (Y/N)? n Specify sectioning value for: P(bars) 6000 Do you want to treat solution phases (Y/N)? y Enter solution model file name (e.g. solut.dat), left justified, < 15 characters: solut.dat **warning ver034** Chl could not be recast as a simpler model. The solution will not be considered. **warning ver034** T could not be recast as a simpler model. The solution will not be considered. **warning ver025** no endmembers for humite The solution will not be considered **warning ver025** no endmembers for Bio The solution will not be considered **warning ver025** no endmembers for K-Phen The solution will not be considered **warning ver025** no endmembers for TrHbGl The solution will not be considered .... blah blah .... **warning ver034** E could not be recast as a simpler model. The solution will not be considered. **warning ver034** HeDi could not be recast as a simpler model. The solution will not be considered. **warning ver034** O could not be recast as a simpler model. The solution will not be considered. **warning ver034** Dol could not be recast as a simpler model. The solution will not be considered. Select phases from the following list, enter names one at a time and left justified, ENTER A BLANK WHEN YOU ARE DONE. F H2OM GrAd(E&W) GrAd EpCz h-EpCz Gt(i-b) Gt(i-c) Gt(isa) GtD Gt GrPyAl(B) EpCz Gt Calculate high variance phase fields (Y/N)? n Enter a one-line title for your calculation: problem 11