ENTER_FUNCTION
This command is available with the GES and TAB modules.
Used to define a new thermodynamic function to be included in the sixth column of tabular output. The last entered function is listed in the 6th column of all tables, and can be plotted (if choosing the Plot Column value 6) in all graphs, for all subsequently tabulated substances or reactions.
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Syntax |
ENTER_FUNCTION |
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Prompt |
Name: <Name> Function: <Definition> |
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A limited number of state variables, G, H, S, T, P, V and H298 can be used in the function definition. For example, -(G-H)/T can be defined as a function which is identical to S for a substance or ΔS for a reaction, G+T*S-P*V can be defined as a function which is U (internal energy) for a substance or ΔU (internal energy change) for a reaction. |
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Options |
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Example
For the pure substance Fe (using the SSUB database), by entering a function as G+T*S-P*V, the following table is obtained by typing <Enter> in the prompt Output file /Screen/:, and the figure by typing 6 in the prompt Plot column /2/:
TAB: ENTER-FUNCTION
Name: InEnergy
Function: G+T*S-P*V;
TAB: TABULATE_SUBSTANCE
Substance (phase): Fe
Pressure /100000/: <Enter>
Low temperature limit /298.15/: <Enter>
High temperature limit /2000/: <Enter>
Step in temperature /100/: <Enter>
Output file /try1/: try2
Graphical output? /Y/: <Enter>
Plot column? /2/: 6
This gives the following output:
O U T P U T F R O M T H E R M O - C A L C
Column 6: InEnergy G+T*S-P*V
Phase : FE_S Pressure : 100000.00
Specie: FE
***************************************************************
T Cp H S G InEnergy
(K) (Joule/K) (Joule) (Joule/K) (Joule)
***************************************************************
298.15 2.48446E+01 2.17972E-06 2.72800E+01 -8.13353E+03 2.17972E-06
300.00 2.48905E+01 4.60049E+01 2.74338E+01 -8.18414E+03 4.60049E+01
400.00 2.71299E+01 2.64957E+03 3.49085E+01 -1.13138E+04 2.64957E+03
500.00 2.93561E+01 5.47211E+03 4.11976E+01 -1.51267E+04 5.47211E+03
600.00 3.19293E+01 8.53245E+03 4.67701E+01 -1.95296E+04 8.53245E+03
700.00 3.50985E+01 1.18777E+04 5.19207E+01 -2.44667E+04 1.18777E+04
800.00 3.92042E+01 1.55830E+04 5.68623E+01 -2.99068E+04 1.55830E+04
900.00 4.49645E+01 1.97726E+04 6.17903E+01 -3.58387E+04 1.97726E+04
1000.00 5.42147E+01 2.46891E+04 6.69619E+01 -4.22728E+04 2.46891E+04
1100.00 4.55851E+01 2.99025E+04 7.19412E+01 -4.92328E+04 2.99025E+04 $ Stable phase is FE_S2
1200.00 3.40840E+01 3.51037E+04 7.64466E+01 -5.66322E+04 3.51037E+04
1300.00 3.49398E+01 3.85549E+04 7.92086E+01 -6.44162E+04 3.85549E+04 1400.00 3.57994E+01 4.20918E+04 8.18293E+01 -7.24692E+04 4.20918E+04
1500.00 3.66636E+01 4.57149E+04 8.43287E+01 -8.07780E+04 4.57149E+04
1600.00 3.75330E+01 4.94247E+04 8.67226E+01 -8.93314E+04 4.94247E+04 $ Stable phase is FE_S3
1700.00 4.05217E+01 5.41173E+04 8.95609E+01 -9.81363E+04 5.41173E+04
1800.00 4.12595E+01 5.82055E+04 9.18975E+01 -1.07210E+05 5.82055E+04 $ Stable phase is FE_L
1900.00 4.60000E+01 7.74165E+04 1.02377E+02 -1.17099E+05 7.74165E+04 2000.00 4.60000E+01 8.20165E+04 1.04736E+02 -1.27456E+05 8.20165E+04