! this file demonstrates the calculation of u(O2)-u(S2) Schreinemakers ! phase diagram for the system Cu-Fe-Ni with the newly revised version ! of the SUPCRT data base (file sup92ver.dat). ! This example illustrates the definition of elemental components ! (Cu, Fe and Ni) using component transformations and the use of ! frendly to calculate gas species chemical potentials. ! the diagram should be for log(fO2) in the range -28 to -37, and ! log(S2) in the range -18 to -12. As in sample.6 the user first ! must compute the corresponding range in chemical potentials. ! NOTE that you can always compute this without frendly from ! the relation: ! u(p,T) = u*(1,T) + 2.303 R T log10 (f) ! where u*(1,T) is the standard state Gibbs free energy at 1 bar ! and T and can be calculated by setting the fugacity (activity) ! of the species equal to 1. ! first the user runs frendly: buzzard{jamie}42: frendly Enter the thermo data file name, left justified, < 15 characters (e.g. hp90ver.dat): sup92ver.dat Hi! i am a user freindly program. what is your name? jamie Hi jamie !, i like you and i hope we have fun! can you say "therm-o-dy-nam-ics" (y/n)? y You can use frendly for the following options: 1) calculate equilibrium coordinates for a reaction. 2) calculate thermodynamic properties for a phase or reaction relative to the reference state. 3) calculate the change in thermodynamic properties from one p-t-x condition to another. 4) create new entries in the thermodynamic data file for frendly or vertex. 5) quit. If you select options 1-3 you may also modify thermodynamic data, the modified data can then be stored as a new entry in the thermodynamic data file. Enter the number identifying the option (above) of your choice: 2 Do you want a list of the phases in the database (y/n)? n Calculate thermodynamic properties for a reaction (y/n)? n Enter the name of the phase that you want to calculate thermodynamic properties for: O2 Enter the activity of: O2 (enter 1.0 for H2O or CO2): 1 standard state properties follow: g(j/mole) s(j/mole k) v(j/mole bar) 0. 205.150 0. heat capacity (j/mole k) function: a b*t c/t**2 d*t**2 e/t**1/2 48.3180 -0.691320E-03 492230. 0. -420.660 f/t g/t**3 0. 0. volumetric (j/mole bar) function: b2*(tr-t) b3*(exp(-t/300)-exp(tr/300) 0. 0. b4*(p-pr) b5*(exp(-p/35.d3)-exp(-pr/35.d3) 0. 0. super function for g (j/mole): 62968.2 164.214 0. 48.3180 -0.345660E-03 246115. 0. -1682.64 0. 0. 0. 0. 0. 0. 0. 0. now jamie there is one thing i want you to remember and that is that the values for g and h that i calculate for you are "apparent" free energies and enthalpies. jamie if you dont know what that means, read helgeson et al. 1978. jamie now i am going to prompt you for the conditions at which i should calculate thermodynamic properties, when you want to stop just enter zeroes. ok, here we go, its fun time jamie !! Enter p(bars) and t(k) (zeroes to quit): 3500 673 At 673.000 k and 3500.00 bar: G(kj) = -82.1255 H(kj) = 72.7727 A(kj) = -82.1255 U(kj) = 72.7727 S(j/k) = 230.161 V(j/bar)= 0. Cp(j/k) = 32.7238 Modify or output the thermodynamic parameters of a phase (y/n)? y Do you only want to output data (y/n)? n Enter the number of the phase you want to modify: 1) O2 1 Thermodynamic properties are calculated from the reference state constants g, s, v, and an activity coefficient together with the isobaric heat capacity function: cp(pr,t)=a+b*t+c/(t*t)+d*t*t+e/t**(1/2)+f/t+g/t**3 and the volumetric function: v(p,t)=v(pr,tr)-b2*(t-tr)+b3*(exp(-t/300)-exp(tr/300))+b4*(p-pr) +b5*(exp(-p/35000)-exp(-pr/35000))+b6*(p-pr)**2+b7*(t-tr)**2 Enter the number of the parameter you wish to modify: 1) standard free energy g (j) 2) standard entropy s (j/k) 3) standard volume v (j/bar) 4) heat capacity coefficient a 5) heat capacity coefficient b 6) heat capacity coefficient c 7) heat capacity coefficient d 8) heat capacity coefficient e 9) heat capacity coefficient f 10) heat capacity coefficient g 11) volumetric coefficient b2 12) volumetric coefficient b3 13) volumetric coefficient b4 14) volumetric coefficient b5 15) volumetric coefficient b6 16) volumetric coefficient b7 17) activity 18) reaction coefficient and enter a zero when you are finished: 17 Enter a name (<8 characters left justified) to distinguish the modified version of O2 . WARNING: if you intend to store the modified data in the data file this name must be unique. O2 The old value for the activity of O2 was 1.000 Enter the new value: 1.d-28 Enter the number of the parameter you wish to modify: 1) standard free energy g (j) 2) standard entropy s (j/k) 3) standard volume v (j/bar) 4) heat capacity coefficient a 5) heat capacity coefficient b 6) heat capacity coefficient c 7) heat capacity coefficient d 8) heat capacity coefficient e 9) heat capacity coefficient f 10) heat capacity coefficient g 11) volumetric coefficient b2 12) volumetric coefficient b3 13) volumetric coefficient b4 14) volumetric coefficient b5 15) volumetric coefficient b6 16) volumetric coefficient b7 17) activity 18) reaction coefficient and enter a zero when you are finished: 0 Do you want to store O2 as a permanent entry in the thermodynamic data file (adiver.dat ) (y/n)? Do you want to modify the properties of another phase (y/n)? Enter p(bars) and t(k) (zeroes to quit): 3500 673 At 673.000 k and 3500.00 bar: G(kj) = -442.887 H(kj) = 72.7727 A(kj) = -442.887 U(kj) = 72.7727 S(j/k) = 766.211 V(j/bar)= 0. Cp(j/k) = 32.7235 Modify or output the thermodynamic parameters of a phase (y/n)? y Do you only want to output data (y/n)? Enter the number of the phase you want to modify: 1) O2 1 Thermodynamic properties are calculated from the reference state constants g, s, v, and an activity coefficient together with the isobaric heat capacity function: cp(pr,t)=a+b*t+c/(t*t)+d*t*t+e/t**(1/2)+f/t+g/t**3 and the volumetric function: v(p,t)=v(pr,tr)-b2*(t-tr)+b3*(exp(-t/300)-exp(tr/300))+b4*(p-pr) +b5*(exp(-p/35000)-exp(-pr/35000))+b6*(p-pr)**2+b7*(t-tr)**2 Enter the number of the parameter you wish to modify: 1) standard free energy g (j) 2) standard entropy s (j/k) 3) standard volume v (j/bar) 4) heat capacity coefficient a 5) heat capacity coefficient b 6) heat capacity coefficient c 7) heat capacity coefficient d 8) heat capacity coefficient e 9) heat capacity coefficient f 10) heat capacity coefficient g 11) volumetric coefficient b2 12) volumetric coefficient b3 13) volumetric coefficient b4 14) volumetric coefficient b5 15) volumetric coefficient b6 16) volumetric coefficient b7 17) activity 18) reaction coefficient and enter a zero when you are finished: 17 Enter a name (<8 characters left justified) to distinguish the modified version of O2 . WARNING: if you intend to store the modified data in the data file this name must be unique. O2 The old value for the activity of O2 was 0.100000E-27 Enter the new value: 1.d-37 Enter the number of the parameter you wish to modify: 1) standard free energy g (j) 2) standard entropy s (j/k) 3) standard volume v (j/bar) 4) heat capacity coefficient a 5) heat capacity coefficient b 6) heat capacity coefficient c 7) heat capacity coefficient d 8) heat capacity coefficient e 9) heat capacity coefficient f 10) heat capacity coefficient g 11) volumetric coefficient b2 12) volumetric coefficient b3 13) volumetric coefficient b4 14) volumetric coefficient b5 15) volumetric coefficient b6 16) volumetric coefficient b7 17) activity 18) reaction coefficient and enter a zero when you are finished: 0 Do you want to store O2 as a permanent entry in the thermodynamic data file (adiver.dat ) (y/n)? Do you want to modify the properties of another phase (y/n)? Enter p(bars) and t(k) (zeroes to quit): 3500 673 At 673.000 k and 3500.00 bar: G(kj) = -558.846 H(kj) = 72.7727 A(kj) = -558.846 U(kj) = 72.7727 S(j/k) = 938.513 V(j/bar)= 0. Cp(j/k) = 32.7239 Modify or output the thermodynamic parameters of a phase (y/n)? n Enter p(bars) and t(k) (zeroes to quit): 0 0 You can use frendly for the following options: 1) calculate equilibrium coordinates for a reaction. 2) calculate thermodynamic properties for a phase or reaction relative to the reference state. 3) calculate the change in thermodynamic properties from one p-t-x condition to another. 4) create new entries in the thermodynamic data file for frendly or vertex. 5) quit. If you select options 1-3 you may also modify thermodynamic data, the modified data can then be stored as a new entry in the thermodynamic data file. Enter the number identifying the option (above) of your choice: 2 Do you want a list of the phases in the database (y/n)? n Calculate thermodynamic properties for a reaction (y/n)? Enter the name of the phase that you want to calculate thermodynamic properties for: S2 Enter the activity of: S2 (enter 1.0 for H2O or CO2): 1 standard state properties follow: g(j/mole) s(j/mole k) v(j/mole bar) 79453.0 228.170 0. heat capacity (j/mole k) function: a b*t c/t**2 d*t**2 e/t**1/2 47.0690 -0.344590E-02 -22639.0 0.694040E-06 -231.240 f/t g/t**3 0. 0. volumetric (j/mole bar) function: b2*(tr-t) b3*(exp(-t/300)-exp(tr/300) 0. 0. b4*(p-pr) b5*(exp(-p/35.d3)-exp(-pr/35.d3) 0. 0. super function for g (j/mole): 141505. 112.994 0. 47.0690 -0.172295E-02 -11319.5 0.115673E-06 -924.960 0. 0. 0. 0. 0. 0. 0. 0. now jamie there is one thing i want you to remember and that is that the values for g and h that i calculate for you are "apparent" free energies and enthalpies. jamie if you dont know what that means, read helgeson et al. 1978. jamie now i am going to prompt you for the conditions at which i should calculate thermodynamic properties, when you want to stop just enter zeroes. ok, here we go, its fun time jamie !! Enter p(bars) and t(k) (zeroes to quit): 3500 673 At 673.000 k and 3500.00 bar: G(kj) = -11.9590 H(kj) = 160.509 A(kj) = -11.9590 U(kj) = 160.509 S(j/k) = 256.267 V(j/bar)= 0. Cp(j/k) = 36.1004 Modify or output the thermodynamic parameters of a phase (y/n)? y Do you only want to output data (y/n)? Enter the number of the phase you want to modify: 1) S2 1 Thermodynamic properties are calculated from the reference state constants g, s, v, and an activity coefficient together with the isobaric heat capacity function: cp(pr,t)=a+b*t+c/(t*t)+d*t*t+e/t**(1/2)+f/t+g/t**3 and the volumetric function: v(p,t)=v(pr,tr)-b2*(t-tr)+b3*(exp(-t/300)-exp(tr/300))+b4*(p-pr) +b5*(exp(-p/35000)-exp(-pr/35000))+b6*(p-pr)**2+b7*(t-tr)**2 Enter the number of the parameter you wish to modify: 1) standard free energy g (j) 2) standard entropy s (j/k) 3) standard volume v (j/bar) 4) heat capacity coefficient a 5) heat capacity coefficient b 6) heat capacity coefficient c 7) heat capacity coefficient d 8) heat capacity coefficient e 9) heat capacity coefficient f 10) heat capacity coefficient g 11) volumetric coefficient b2 12) volumetric coefficient b3 13) volumetric coefficient b4 14) volumetric coefficient b5 15) volumetric coefficient b6 16) volumetric coefficient b7 17) activity 18) reaction coefficient and enter a zero when you are finished: 17 Enter a name (<8 characters left justified) to distinguish the modified version of S2 . WARNING: if you intend to store the modified data in the data file this name must be unique. S2 The old value for the activity of S2 was 1.00000 Enter the new value: 1.d-12 Enter the number of the parameter you wish to modify: 1) standard free energy g (j) 2) standard entropy s (j/k) 3) standard volume v (j/bar) 4) heat capacity coefficient a 5) heat capacity coefficient b 6) heat capacity coefficient c 7) heat capacity coefficient d 8) heat capacity coefficient e 9) heat capacity coefficient f 10) heat capacity coefficient g 11) volumetric coefficient b2 12) volumetric coefficient b3 13) volumetric coefficient b4 14) volumetric coefficient b5 15) volumetric coefficient b6 16) volumetric coefficient b7 17) activity 18) reaction coefficient and enter a zero when you are finished: 0 Do you want to store S2 as a permanent entry in the thermodynamic data file (adiver.dat ) (y/n)? Do you want to modify the properties of another phase (y/n)? Enter p(bars) and t(k) (zeroes to quit): 3500 673 At 673.000 k and 3500.00 bar: G(kj) = -166.571 H(kj) = 160.509 A(kj) = -166.571 U(kj) = 160.509 S(j/k) = 486.003 V(j/bar)= 0. Cp(j/k) = 36.1003 Modify or output the thermodynamic parameters of a phase (y/n)? y Do you only want to output data (y/n)? Enter the number of the phase you want to modify: 1) S2 1 Thermodynamic properties are calculated from the reference state constants g, s, v, and an activity coefficient together with the isobaric heat capacity function: cp(pr,t)=a+b*t+c/(t*t)+d*t*t+e/t**(1/2)+f/t+g/t**3 and the volumetric function: v(p,t)=v(pr,tr)-b2*(t-tr)+b3*(exp(-t/300)-exp(tr/300))+b4*(p-pr) +b5*(exp(-p/35000)-exp(-pr/35000))+b6*(p-pr)**2+b7*(t-tr)**2 Enter the number of the parameter you wish to modify: 1) standard free energy g (j) 2) standard entropy s (j/k) 3) standard volume v (j/bar) 4) heat capacity coefficient a 5) heat capacity coefficient b 6) heat capacity coefficient c 7) heat capacity coefficient d 8) heat capacity coefficient e 9) heat capacity coefficient f 10) heat capacity coefficient g 11) volumetric coefficient b2 12) volumetric coefficient b3 13) volumetric coefficient b4 14) volumetric coefficient b5 15) volumetric coefficient b6 16) volumetric coefficient b7 17) activity 18) reaction coefficient and enter a zero when you are finished: 17 Enter a name (<8 characters left justified) to distinguish the modified version of S2 . WARNING: if you intend to store the modified data in the data file this name must be unique. S2 The old value for the activity of S2 was 0.100000E-11 Enter the new value: 1.d-19 Enter the number of the parameter you wish to modify: 1) standard free energy g (j) 2) standard entropy s (j/k) 3) standard volume v (j/bar) 4) heat capacity coefficient a 5) heat capacity coefficient b 6) heat capacity coefficient c 7) heat capacity coefficient d 8) heat capacity coefficient e 9) heat capacity coefficient f 10) heat capacity coefficient g 11) volumetric coefficient b2 12) volumetric coefficient b3 13) volumetric coefficient b4 14) volumetric coefficient b5 15) volumetric coefficient b6 16) volumetric coefficient b7 17) activity 18) reaction coefficient and enter a zero when you are finished: 0 Do you want to store S2 as a permanent entry in the thermodynamic data file (adiver.dat ) (y/n)? Do you want to modify the properties of another phase (y/n)? Enter p(bars) and t(k) (zeroes to quit): 3500 673 At 673.000 k and 3500.00 bar: G(kj) = -256.762 H(kj) = 160.509 A(kj) = -256.762 U(kj) = 160.509 S(j/k) = 620.015 V(j/bar)= 0. Cp(j/k) = 36.1001 Modify or output the thermodynamic parameters of a phase (y/n)? n Enter p(bars) and t(k) (zeroes to quit): 0 0 You can use frendly for the following options: 1) calculate equilibrium coordinates for a reaction. 2) calculate thermodynamic properties for a phase or reaction relative to the reference state. 3) calculate the change in thermodynamic properties from one p-t-x condition to another. 4) create new entries in the thermodynamic data file for frendly or vertex. 5) quit. If you select options 1-3 you may also modify thermodynamic data, the modified data can then be stored as a new entry in the thermodynamic data file. Enter the number identifying the option (above) of your choice: 5 Have a nice day jamie ! ! the user now knows the limits of u(O2) and u(S2) for the ! calculation, i.e., roughly -550000 to -450000, and ! -260000 to -170000, respectively. buzzard{jamie}43: build NO is the default answer to all Y/N prompts Enter the name of the input file for Vertex (i.e. the file OUTPUT by this program) < 15 characters and left justified: in7.dat Enter the thermo data file name (e.g. hp90ver.dat), < 15 characters, left justified: sup92ver.dat Do you want a print file (Y/N)? y Do you want a graphics file (Y/N)? y Enter the print file name, <15 characters, left justified: print7.out Enter the graphics file name, <15 characters, left justified: plot7.out Specify the kind of phase diagram calculation: 0 - for a Composition diagram 1 - for a Schreinemakers-type diagram 3 - for a Mixed-variable diagram 1 Specify the reliability level [1-5, default is 5]: 1 - gives lowest efficiency, highest reliability 5 - gives highest efficiency, lowest reliability High values increase the probability that a curve may be only partially determined or skipped entirely. 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 S2 F CL CUO PBO ZNO BAO ZRO2 NIO SNO AGO SRO HGO Do you want to redefine them (Y/N)? y Enter the new component name (<5 characters left justified, blank to finish): NI Enter the component you wish to replace with NI : NIO Enter the other components (<12) in NI one per line, blank to finish: O2 Enter the stoichiometric coefficients of: NIO O2 in NI (in the above order): 1 -0.5 NI = 1.00 NIO -0.50 O2 Is this correct (Y/N)? y Enter the new component name (<5 characters left justified, blank to finish): FE Enter the component you wish to replace with FE : FEO Enter the other components (<12) in FE one per line, blank to finish: O2 Enter the stoichiometric coefficients of: FEO O2 in FE (in the above order): 1 -0.5 FE = 1.00 FEO -0.50 O2 Is this correct (Y/N)? y Enter the new component name (<5 characters left justified, blank to finish): CU Enter the component you wish to replace with CU : CUO Enter the other components (<12) in CU one per line, blank to finish: O2 Enter the stoichiometric coefficients of: CUO O2 in CU (in the above order): 1. -0.5 CU = 1.00 CUO -0.50 O2 Is this correct (Y/N)? y Enter the new component name (< 5 characters left justified, blank to finish): Calculations with a saturated phase (Y/N)? The phase is: FLUID Its components can be: H2O CO2 Its compositional variable is: YCO2 n Do you want to do calculations with saturated components (Y/N)? n Do you want to treat the potential of a component as an INDEPENDENT variable (Y/N)? y NOTE: The potential of a component, i.e. a "mobile component," is symbolized, here and in VERTEX, by an uppercase U followed by the component name enclosed in parentheses, e.g. the potential of A is written U(A). Select "mobile" components from the following set: NA2O MGO AL2O3 SIO2 K2O CAO TIO2 MNO FE O2 H2O CO2 S2 F CL CU PBO ZNO BAO ZRO2 NI SNO AGO SRO HGO How many "mobile" components (<3)? 2 Enter component names, left justified, one per line: O2 S2 Select remaining components from the following set: NA2O MGO AL2O3 SIO2 K2O CAO TIO2 MNO FE H2O CO2 F CL CU PBO ZNO BAO ZRO2 NI SNO AGO SRO HGO How many thermodynamic components (<8)? 3 Enter component names, left justified, one per line: CU NI FE working... Exclude phases (Y/N)? y Do you want to be prompted for phases (Y/N)? n How many phases do you want to exclude (<101)? ! The Frs-Ox (FeO) compound in the SUPCRT data base appears to be ! too stable, therefore it is excluded here 1 Enter the phase names, left justified, one per line: Frs-Ox Select the x-axis variable: 1 - P(bars) 2 - T(K) 3 - U(O2 ) 4 - U(S2 ) 4 Enter the minimum and maximum values, respectively, for: U(S2 ) -260000 -170000 Select the y-axis variable: 2 - T(K) 3 - U(O2 ) 4 - P(bars) 3 Enter the minimum and maximum values, respectively, for: U(O2 ) -550000 -450000 Calculate sections as a function of a third variable (Y/N)? n Specify the sectioning value for: T(K) 673 Specify the sectioning value for: P(bars) 3500 Do you want to treat solution phases (Y/N)? n Enter a one-line title for your calculation: sample.7 buzzard{jamie}45: vertex Enter the name of the computational option file (i.e. the file created with BUILD) < 15 characters, left justified: in7.dat Reading thermodynamic data from file: sup92ver.dat Writing print output to file: print7.out Writing plot output to file: plot7.out Reading solution models from file: none requested Initial number of divariant assemblages to be tested is: 2 Testing initial assemblage 1, 0 new assemblages identified finished with equilibrium ( 1) Cu = Cc finished with equilibrium ( 2) Ni Mag = AW finished with equilibrium ( 1) Cu = Cc finished with equilibrium ( 1) Cu = Cc finished with equilibrium ( 2) Ni Mag = AW finished with equilibrium ( 3) Mag = Po finished with equilibrium ( 1) Cu = Cc finished with equilibrium ( 3) Mag = Po finished with equilibrium ( 4) Ni = NI3S2 finished with equilibrium ( 4) Ni = NI3S2 finished with equilibrium ( 5) Mag NI3S2 = AW finished with equilibrium ( 6) Mag = Fe finished with equilibrium ( 7) Po = Fe finished with equilibrium ( 8) Mag Cc = Bn finished with equilibrium ( 3) Mag = Po finished with equilibrium ( 9) Cc Po = Bn finished with equilibrium ( 8) Cc Mag = Bn finished with equilibrium ( 10) AW Cc = NI3S2 Bn finished with equilibrium ( 5) Mag NI3S2 = AW finished with equilibrium ( 11) AW = Po NI3S2 finished with equilibrium ( 3) Mag = Po Testing initial assemblage 2, 1 new assemblages identified finished with equilibrium ( 7) Fe = Po Testing new divariant assemblage 1, 1 assemblages remaining to be tested. finished with equilibrium ( 4) Ni = NI3S2 Testing new divariant assemblage 2, 1 assemblages remaining to be tested. finished with equilibrium ( 1) Cu = Cc Testing new divariant assemblage 3, 1 assemblages remaining to be tested. Testing new divariant assemblage 4, 2 assemblages remaining to be tested. finished with equilibrium ( 9) Po Cc = Bn Testing new divariant assemblage 5, 3 assemblages remaining to be tested. finished with equilibrium ( 11) AW = NI3S2 Po Testing new divariant assemblage 6, 3 assemblages remaining to be tested. finished with equilibrium ( 8) Cc Mag = Bn Testing new divariant assemblage 7, 3 assemblages remaining to be tested. finished with equilibrium ( 11) AW = Po NI3S2 Testing new divariant assemblage 8, 2 assemblages remaining to be tested. Testing new divariant assemblage 9, 1 assemblages remaining to be tested. finished with equilibrium ( 3) Mag = Po Testing new divariant assemblage 10, 1 assemblages remaining to be tested. finished with equilibrium ( 4) NI3S2 = Ni Testing new divariant assemblage 11, 1 assemblages remaining to be tested. finished with equilibrium ( 8) Mag Cc = Bn Testing new divariant assemblage 12, 0 assemblages remaining to be tested. finished with equilibrium ( 1) Cc = Cu Testing new divariant assemblage 13, 0 assemblages remaining to be tested. finished with equilibrium ( 2) Mag Ni = AW Testing new divariant assemblage 14, 1 assemblages remaining to be tested. finished with equilibrium ( 6) Mag = Fe Testing new divariant assemblage 15, 1 assemblages remaining to be tested. Testing new divariant assemblage 16, 0 assemblages remaining to be tested. ostrich{jamie}68: psvdraw Enter plot file name: plot7.out PostScript will be written to file: plot7.out.ps Modify the default plot (y/n)? n