! This dialog illustrates the creation of melt endmembers for the Holland & Powell (2001) and ! White et al. (2001) melt models. In thermocalc these endmembers are created internally by ! multiplying the properties of data base entities (e.g., qL) by a stoichiometric factor (e.g., ! to create an 8-oxygen formula unit) and (sequentially) adding any desired DQF contributions ! (i.e., fudge factors). ! In perplex these endmembers must be created externally and for this purpose frendly is useful. ! There are various ways the endmembers can be created in frendly, here in order to multiply ! the endmembers by a stoichiometric factor the user "tricks" frendly by calculating the ! properties for a "reaction" with one phase. To avoid having to worry about dividing the ! thermocalc DQF parameters by the stoichiometric coefficient, the user then saves the data ! and adds the DQF contribution as a second step. ! Specifically, the operations to be performed here are to create q8L = 4*qL fa8Ldq = 2*faL with G lowered by 15 kJ fo8Ldq = 2*foL with G lowered by 15 kJ sil8Ldq = 8/5*silL with G lowered by 10 kJ ! WARNING: An endmember such as q8L that is degenerate with its "parent" qL may cause problems ! in VERTEX because qL and q8L are thermodynamically identical. To avoid these problems the ! parent should be eliminated from the thermodynamic data file after the new endmember is created ! (this can be done by adding a blank in front of the name of the endmember to be eliminated). ! More complex endmembers for reciprocal solutions may also be created within frendly, for ! example the tschermaks Fe-chorite endmember fame can be created by computing properties ! for the reaction (which can be named "fame" when output to the thermodynamic data file): ames + 4/5 daph - 4/5 clin ! As discussed by Powell & Holland (Am Min, 1999) it may be necessary to add an excess energy ! contribution to the properties of this reaction to obtain a consistent representation of the ! chlorite reciprocal solution. c:\jamie\Berple_X>frendly Enter the thermo data file name, left justified, < 100 characters, (default = hp02ver.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 Choose from 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 change in thermodynamic properties from one p-t-x condition to another. 4 - create new thermodynamic data file entries. 5 - quit. With 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. 2 List database phases (y/n)? Calculate thermodynamic properties for a reaction (y/n)? y How many phases or species in the reaction? 1 Enter phase or species number 1 in your reaction: qL Enter reaction coefficient for: qL products (+), reactants (-): 4 Enter activity of: qL (enter 1.0 for H2O or CO2): 1 standard state properties follow: g(j/mole) s(j/mole k) v(j/mole bar) -3435963.6 66.000000 10.560000 heat capacity (j/mole k) function: a b*t c/t^2 d*t^2 e/t^(1/2) 330.00000 0.0000000 0.0000000 0.0000000 0.0000000 f/t g/t**3 0.0000000 0.0000000 parameters b1-b8 for the volumetric (j/mole bar) function (see program documentation Eqs 2.1-2.3): -0.20000000E-04 0.0000000 0.0000000 0.0000000 0.20000000E-03 1964078.4 -282.00000 16.000000 super function for G (j/mole): -3514675.2 2144.2069 10.557508 330.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.52800000E-04 0.0000000 0.0000000 0.0000000 0.10560000E-02 1964078.4 -282.00000 16.000000 Warning ** reaction does not balance by 4.00000 moles of SIO2 Change reaction coefficients (y/n)? jamie write a properties table (Y/N)? now jamie , there is one thing i want you to remember and that is that the values for G and H that i calculate 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 conditions at which i should calculate thermodynamic properties, when you want to stop just enter zeroes. ok, here we go, it is fun time jamie ! Enter p(bars) and t(k) (zeroes to quit): 1 1 At 1.00000 k and 1.00000 bar: G(kj) = -3512.5310 H(kj) = -3514.3436 A(kj) = -3512.5416 U(kj) = -3514.3541 S(j/k) = -1812.56 V(j/bar)= 10.5585 Cp(j/k) = 330.005 loge K = 422463. log10 K = 183473. Modify or output thermodynamic parameters (y/n)? y Do you only want to output data (y/n)? y Output reaction properties (y/n)? y Enter an 8 character name for the reaction: q8L **warning ver046** equations of state can only be linearly combined if the pressure derivative of the bulk modulus is constant for all phases. (see program documentation Eq 2.3) Enter p(bars) and t(k) (zeroes to quit): 0 0 Choose from 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 change in thermodynamic properties from one p-t-x condition to another. 4 - create new thermodynamic data file entries. 5 - quit. With 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. 2 List database phases (y/n)? Calculate thermodynamic properties for a reaction (y/n)? y How many phases or species in the reaction? 1 Enter phase or species number 1 in your reaction: silL Enter reaction coefficient for: silL products (+), reactants (-): 1.6 Enter activity of: silL (enter 1.0 for H2O or CO2): 1 standard state properties follow: g(j/mole) s(j/mole k) v(j/mole bar) -3871108.8 62.400000 10.270400 heat capacity (j/mole k) function: a b*t c/t^2 d*t^2 e/t^(1/2) 380.16000 0.0000000 0.0000000 0.0000000 0.0000000 f/t g/t**3 0.0000000 0.0000000 parameters b1-b8 for the volumetric (j/mole bar) function (see program documentation Eqs 2.1-2.3): 0.16000000E-04 0.0000000 0.0000000 0.0000000 -0.16000000E-03 501466.88 -72.000000 6.4000000 super function for G (j/mole): -3965848.9 2483.7584 10.275247 380.16000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.10270400E-03 0.0000000 0.0000000 0.0000000 -0.20540800E-02 501466.88 -72.000000 6.4000000 Warning ** reaction does not balance by 1.60000 moles of AL2O3 Warning ** reaction does not balance by 1.60000 moles of SIO2 Change reaction coefficients (y/n)? jamie write a properties table (Y/N)? now jamie , there is one thing i want you to remember and that is that the values for G and H that i calculate 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 conditions at which i should calculate thermodynamic properties, when you want to stop just enter zeroes. ok, here we go, it is fun time jamie ! Enter p(bars) and t(k) (zeroes to quit): 1 1 At 1.00000 k and 1.00000 bar: G(kj) = -3963.3652 H(kj) = -3965.4669 A(kj) = -3963.3755 U(kj) = -3965.4772 S(j/k) = -2101.70 V(j/bar)= 10.2733 Cp(j/k) = 380.166 loge K = 476686. log10 K = 207022. Modify or output thermodynamic parameters (y/n)? y Do you only want to output data (y/n)? y Output reaction properties (y/n)? y Enter an 8 character name for the reaction: sil8L **warning ver046** equations of state can only be linearly combined if the pressure derivative of the bulk modulus is constant for all phases. (see program documentation Eq 2.3) Enter p(bars) and t(k) (zeroes to quit): 0 0 Choose from 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 change in thermodynamic properties from one p-t-x condition to another. 4 - create new thermodynamic data file entries. 5 - quit. With 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. 2 List database phases (y/n)? Calculate thermodynamic properties for a reaction (y/n)? n Calculate thermodynamic properties for phase: sil8L Enter activity of: sil8L (enter 1.0 for H2O or CO2): 1 standard state properties follow: g(j/mole) s(j/mole k) v(j/mole bar) -3871109.0 62.400000 10.270400 heat capacity (j/mole k) function: a b*t c/t^2 d*t^2 e/t^(1/2) 380.16000 0.0000000 0.0000000 0.0000000 0.0000000 f/t g/t**3 0.0000000 0.0000000 parameters b1-b8 for the volumetric (j/mole bar) function (see program documentation Eqs 2.1-2.3): 0.10000000E-04 0.0000000 0.0000000 0.0000000 -0.10000000E-03 313416.80 -45.000000 4.0000000 super function for G (j/mole): -3965849.1 2483.7584 10.275247 380.16000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.10270400E-03 0.0000000 0.0000000 0.0000000 -0.20540800E-02 313416.80 -45.000000 4.0000000 jamie write a properties table (Y/N)? now jamie , there is one thing i want you to remember and that is that the values for G and H that i calculate 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 conditions at which i should calculate thermodynamic properties, when you want to stop just enter zeroes. ok, here we go, it is fun time jamie ! Enter p(bars) and t(k) (zeroes to quit): 1 1 At 1.00000 k and 1.00000 bar: G(kj) = -3963.3654 H(kj) = -3965.4671 A(kj) = -3963.3757 U(kj) = -3965.4774 S(j/k) = -2101.70 V(j/bar)= 10.2733 Cp(j/k) = 380.166 loge K = 476686. log10 K = 207022. Modify or output thermodynamic parameters (y/n)? y Do you only want to output data (y/n)? 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^2 + d*t^2 + e/t^(1/2) + f/t + g/t^3 and the volumetric function: if b8 = 0 (Eq 2.1): v(p,t) = v(pr,tr) + b2(t-tr) + b4(p-pr) + b6(p-pr)^2 + b7(t-tr)^2 if b8 < 0 (Eq 2.2): v(p,t) = v(pr,tr) exp [b3*(t-tr) + b8*(p-pr)] if b8 > 0 (Eq 2.3): v(p,t) = v(pr,t)[1 + b8*p/(Kt + b8*p)]^(1/b8) alpha = b1 + b2*t + b3/t + b4/t^2 + b5/t^(1/2) Kt = b6 + b7*t Enter the number of the parameter to be modified: 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 b1 12) volumetric coefficient b2 13) volumetric coefficient b3 14) volumetric coefficient b4 15) volumetric coefficient b5 16) volumetric coefficient b6 17) volumetric coefficient b7 18) volumetric coefficient b8 19) activity 20) reaction coefficient Enter zero when you are finished: 1 Enter a name (<9 characters left justified) to distinguish the modified version of sil8L . WARNING: if you intend to store modified data in the data file this name must be unique. sil8Ldq Old value for standard free energy g (j) of sil8Ldq was -3871109.0 Enter new value: -388109 Enter the number of the parameter to be modified: 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 b1 12) volumetric coefficient b2 13) volumetric coefficient b3 14) volumetric coefficient b4 15) volumetric coefficient b5 16) volumetric coefficient b6 17) volumetric coefficient b7 18) volumetric coefficient b8 19) activity 20) reaction coefficient Enter zero when you are finished: 0 Store sil8Ldq as an entry in the thermodynamic data file (y/n)? y Modify properties of another phase (y/n)? y 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^2 + d*t^2 + e/t^(1/2) + f/t + g/t^3 and the volumetric function: if b8 = 0 (Eq 2.1): v(p,t) = v(pr,tr) + b2(t-tr) + b4(p-pr) + b6(p-pr)^2 + b7(t-tr)^2 if b8 < 0 (Eq 2.2): v(p,t) = v(pr,tr) exp [b3*(t-tr) + b8*(p-pr)] if b8 > 0 (Eq 2.3): v(p,t) = v(pr,t)[1 + b8*p/(Kt + b8*p)]^(1/b8) alpha = b1 + b2*t + b3/t + b4/t^2 + b5/t^(1/2) Kt = b6 + b7*t Enter the number of the parameter to be modified: 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 b1 12) volumetric coefficient b2 13) volumetric coefficient b3 14) volumetric coefficient b4 15) volumetric coefficient b5 16) volumetric coefficient b6 17) volumetric coefficient b7 18) volumetric coefficient b8 19) activity 20) reaction coefficient Enter zero when you are finished: 0 Modify properties of another phase (y/n)? Enter p(bars) and t(k) (zeroes to quit): 0 0 Choose from 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 change in thermodynamic properties from one p-t-x condition to another. 4 - create new thermodynamic data file entries. 5 - quit. With 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. 2 List database phases (y/n)? Calculate thermodynamic properties for a reaction (y/n)? y How many phases or species in the reaction? 1 Enter phase or species number 1 in your reaction: foL Enter reaction coefficient for: foL products (+), reactants (-): 2 Enter activity of: foL (enter 1.0 for H2O or CO2): 1 standard state properties follow: g(j/mole) s(j/mole k) v(j/mole bar) -4122692.0 -110.00000 8.4860000 heat capacity (j/mole k) function: a b*t c/t^2 d*t^2 e/t^(1/2) 535.80000 0.0000000 0.0000000 0.0000000 0.0000000 f/t g/t**3 0.0000000 0.0000000 parameters b1-b8 for the volumetric (j/mole bar) function (see program documentation Eqs 2.1-2.3): 0.29000000E-03 0.0000000 0.0000000 0.0000000 -0.29000000E-02 1525294.8 -219.00000 8.0000000 super function for G (j/mole): -4315237.3 3698.5723 8.5440664 535.80000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.12304700E-02 0.0000000 0.0000000 0.0000000 -0.24609400E-01 1525294.8 -219.00000 8.0000000 Warning ** reaction does not balance by 4.00000 moles of MGO Warning ** reaction does not balance by 2.00000 moles of SIO2 Change reaction coefficients (y/n)? jamie write a properties table (Y/N)? now jamie , there is one thing i want you to remember and that is that the values for G and H that i calculate 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 conditions at which i should calculate thermodynamic properties, when you want to stop just enter zeroes. ok, here we go, it is fun time jamie ! Enter p(bars) and t(k) (zeroes to quit): 1 1 At 1.00000 k and 1.00000 bar: G(kj) = -4311.5387 H(kj) = -4314.6988 A(kj) = -4311.5472 U(kj) = -4314.7073 S(j/k) = -3160.10 V(j/bar)= 8.52068 Cp(j/k) = 535.809 loge K = 518562. log10 K = 225209. Modify or output thermodynamic parameters (y/n)? y Do you only want to output data (y/n)? y Output reaction properties (y/n)? y Enter an 8 character name for the reaction: fo8L **warning ver046** equations of state can only be linearly combined if the pressure derivative of the bulk modulus is constant for all phases. (see program documentation Eq 2.3) Enter p(bars) and t(k) (zeroes to quit): 00 0 Choose from 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 change in thermodynamic properties from one p-t-x condition to another. 4 - create new thermodynamic data file entries. 5 - quit. With 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. 2 List database phases (y/n)? Calculate thermodynamic properties for a reaction (y/n)? Calculate thermodynamic properties for phase: fo8L Enter activity of: fo8L (enter 1.0 for H2O or CO2): 1 standard state properties follow: g(j/mole) s(j/mole k) v(j/mole bar) -4122692.0 -110.00000 8.4860000 heat capacity (j/mole k) function: a b*t c/t^2 d*t^2 e/t^(1/2) 535.80000 0.0000000 0.0000000 0.0000000 0.0000000 f/t g/t**3 0.0000000 0.0000000 parameters b1-b8 for the volumetric (j/mole bar) function (see program documentation Eqs 2.1-2.3): 0.14500000E-03 0.0000000 0.0000000 0.0000000 -0.14500000E-02 762647.40 -109.50000 4.0000000 super function for G (j/mole): -4315237.3 3698.5723 8.5440664 535.80000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.12304700E-02 0.0000000 0.0000000 0.0000000 -0.24609400E-01 762647.40 -109.50000 4.0000000 jamie write a properties table (Y/N)? now jamie , there is one thing i want you to remember and that is that the values for G and H that i calculate 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 conditions at which i should calculate thermodynamic properties, when you want to stop just enter zeroes. ok, here we go, it is fun time jamie ! Enter p(bars) and t(k) (zeroes to quit): 1 1 At 1.00000 k and 1.00000 bar: G(kj) = -4311.5387 H(kj) = -4314.6988 A(kj) = -4311.5472 U(kj) = -4314.7073 S(j/k) = -3160.10 V(j/bar)= 8.52068 Cp(j/k) = 535.809 loge K = 518562. log10 K = 225209. Modify or output thermodynamic parameters (y/n)? y Do you only want to output data (y/n)? n 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^2 + d*t^2 + e/t^(1/2) + f/t + g/t^3 and the volumetric function: if b8 = 0 (Eq 2.1): v(p,t) = v(pr,tr) + b2(t-tr) + b4(p-pr) + b6(p-pr)^2 + b7(t-tr)^2 if b8 < 0 (Eq 2.2): v(p,t) = v(pr,tr) exp [b3*(t-tr) + b8*(p-pr)] if b8 > 0 (Eq 2.3): v(p,t) = v(pr,t)[1 + b8*p/(Kt + b8*p)]^(1/b8) alpha = b1 + b2*t + b3/t + b4/t^2 + b5/t^(1/2) Kt = b6 + b7*t Enter the number of the parameter to be modified: 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 b1 12) volumetric coefficient b2 13) volumetric coefficient b3 14) volumetric coefficient b4 15) volumetric coefficient b5 16) volumetric coefficient b6 17) volumetric coefficient b7 18) volumetric coefficient b8 19) activity 20) reaction coefficient Enter zero when you are finished: 1 Enter a name (<9 characters left justified) to distinguish the modified version of fo8L . WARNING: if you intend to store modified data in the data file this name must be unique. fo8Ldq Old value for standard free energy g (j) of fo8Ldq was -4122692.0 Enter new value: -4137692 Enter the number of the parameter to be modified: 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 b1 12) volumetric coefficient b2 13) volumetric coefficient b3 14) volumetric coefficient b4 15) volumetric coefficient b5 16) volumetric coefficient b6 17) volumetric coefficient b7 18) volumetric coefficient b8 19) activity 20) reaction coefficient Enter zero when you are finished: 0 Store fo8Ldq as an entry in the thermodynamic data file (y/n)? y Modify properties of another phase (y/n)? y 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^2 + d*t^2 + e/t^(1/2) + f/t + g/t^3 and the volumetric function: if b8 = 0 (Eq 2.1): v(p,t) = v(pr,tr) + b2(t-tr) + b4(p-pr) + b6(p-pr)^2 + b7(t-tr)^2 if b8 < 0 (Eq 2.2): v(p,t) = v(pr,tr) exp [b3*(t-tr) + b8*(p-pr)] if b8 > 0 (Eq 2.3): v(p,t) = v(pr,t)[1 + b8*p/(Kt + b8*p)]^(1/b8) alpha = b1 + b2*t + b3/t + b4/t^2 + b5/t^(1/2) Kt = b6 + b7*t Enter the number of the parameter to be modified: 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 b1 12) volumetric coefficient b2 13) volumetric coefficient b3 14) volumetric coefficient b4 15) volumetric coefficient b5 16) volumetric coefficient b6 17) volumetric coefficient b7 18) volumetric coefficient b8 19) activity 20) reaction coefficient Enter zero when you are finished: 0 Modify properties of another phase (y/n)? Enter p(bars) and t(k) (zeroes to quit): 0 0 Choose from 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 change in thermodynamic properties from one p-t-x condition to another. 4 - create new thermodynamic data file entries. 5 - quit. With 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. 2 List database phases (y/n)? Calculate thermodynamic properties for a reaction (y/n)? y How many phases or species in the reaction? 1 Enter phase or species number 1 in your reaction: faL Enter reaction coefficient for: faL products (+), reactants (-): 2 Enter activity of: faL (enter 1.0 for H2O or CO2): 1 standard state properties follow: g(j/mole) s(j/mole k) v(j/mole bar) -2690228.0 205.00000 9.3900000 heat capacity (j/mole k) function: a b*t c/t^2 d*t^2 e/t^(1/2) 479.40000 0.0000000 0.0000000 0.0000000 0.0000000 f/t g/t**3 0.0000000 0.0000000 parameters b1-b8 for the volumetric (j/mole bar) function (see program documentation Eqs 2.1-2.3): 0.33800000E-03 0.0000000 0.0000000 0.0000000 -0.33800000E-02 856672.40 -123.00000 8.0000000 super function for G (j/mole): -2772040.4 3005.8279 9.4648869 479.40000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.15869100E-02 0.0000000 0.0000000 0.0000000 -0.31738200E-01 856672.40 -123.00000 8.0000000 Warning ** reaction does not balance by 2.00000 moles of SIO2 Warning ** reaction does not balance by 4.00000 moles of FEO Change reaction coefficients (y/n)? jamie write a properties table (Y/N)? now jamie , there is one thing i want you to remember and that is that the values for G and H that i calculate 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 conditions at which i should calculate thermodynamic properties, when you want to stop just enter zeroes. ok, here we go, it is fun time jamie ! Enter p(bars) and t(k) (zeroes to quit): 1 1 At 1.00000 k and 1.00000 bar: G(kj) = -2769.0345 H(kj) = -2771.5586 A(kj) = -2769.0440 U(kj) = -2771.5680 S(j/k) = -2524.04 V(j/bar)= 9.43471 Cp(j/k) = 479.408 loge K = 333040. log10 K = 144638. Modify or output thermodynamic parameters (y/n)? y Do you only want to output data (y/n)? y Output reaction properties (y/n)? y Enter an 8 character name for the reaction: fa8L **warning ver046** equations of state can only be linearly combined if the pressure derivative of the bulk modulus is constant for all phases. (see program documentation Eq 2.3) Enter p(bars) and t(k) (zeroes to quit): 0 0 Choose from 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 change in thermodynamic properties from one p-t-x condition to another. 4 - create new thermodynamic data file entries. 5 - quit. With 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. 2 List database phases (y/n)? Calculate thermodynamic properties for a reaction (y/n)? Calculate thermodynamic properties for phase: fa8L Enter activity of: fa8L (enter 1.0 for H2O or CO2): 1 standard state properties follow: g(j/mole) s(j/mole k) v(j/mole bar) -2690228.0 205.00000 9.3900000 heat capacity (j/mole k) function: a b*t c/t^2 d*t^2 e/t^(1/2) 479.40000 0.0000000 0.0000000 0.0000000 0.0000000 f/t g/t**3 0.0000000 0.0000000 parameters b1-b8 for the volumetric (j/mole bar) function (see program documentation Eqs 2.1-2.3): 0.16900000E-03 0.0000000 0.0000000 0.0000000 -0.16900000E-02 428336.20 -61.500000 4.0000000 super function for G (j/mole): -2772040.4 3005.8279 9.4648869 479.40000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.15869100E-02 0.0000000 0.0000000 0.0000000 -0.31738200E-01 428336.20 -61.500000 4.0000000 jamie write a properties table (Y/N)? now jamie , there is one thing i want you to remember and that is that the values for G and H that i calculate 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 conditions at which i should calculate thermodynamic properties, when you want to stop just enter zeroes. ok, here we go, it is fun time jamie ! Enter p(bars) and t(k) (zeroes to quit): 1 1 At 1.00000 k and 1.00000 bar: G(kj) = -2769.0345 H(kj) = -2771.5586 A(kj) = -2769.0440 U(kj) = -2771.5680 S(j/k) = -2524.04 V(j/bar)= 9.43471 Cp(j/k) = 479.408 loge K = 333040. log10 K = 144638. Modify or output thermodynamic parameters (y/n)? y Do you only want to output data (y/n)? 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^2 + d*t^2 + e/t^(1/2) + f/t + g/t^3 and the volumetric function: if b8 = 0 (Eq 2.1): v(p,t) = v(pr,tr) + b2(t-tr) + b4(p-pr) + b6(p-pr)^2 + b7(t-tr)^2 if b8 < 0 (Eq 2.2): v(p,t) = v(pr,tr) exp [b3*(t-tr) + b8*(p-pr)] if b8 > 0 (Eq 2.3): v(p,t) = v(pr,t)[1 + b8*p/(Kt + b8*p)]^(1/b8) alpha = b1 + b2*t + b3/t + b4/t^2 + b5/t^(1/2) Kt = b6 + b7*t Enter the number of the parameter to be modified: 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 b1 12) volumetric coefficient b2 13) volumetric coefficient b3 14) volumetric coefficient b4 15) volumetric coefficient b5 16) volumetric coefficient b6 17) volumetric coefficient b7 18) volumetric coefficient b8 19) activity 20) reaction coefficient Enter zero when you are finished: 1 Enter a name (<9 characters left justified) to distinguish the modified version of fa8L . WARNING: if you intend to store modified data in the data file this name must be unique. fa8Ldq Old value for standard free energy g (j) of fa8Ldq was -2690228.0 Enter new value: -2705228 Enter the number of the parameter to be modified: 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 b1 12) volumetric coefficient b2 13) volumetric coefficient b3 14) volumetric coefficient b4 15) volumetric coefficient b5 16) volumetric coefficient b6 17) volumetric coefficient b7 18) volumetric coefficient b8 19) activity 20) reaction coefficient Enter zero when you are finished: 0 Store fa8Ldq as an entry in the thermodynamic data file (y/n)? y Modify properties of another phase (y/n)? Enter p(bars) and t(k) (zeroes to quit): 0 0 Choose from 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 change in thermodynamic properties from one p-t-x condition to another. 4 - create new thermodynamic data file entries. 5 - quit. With 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. 5 Have a nice day jamie ! c:\jamie\Berple_X>