ENTER_REACTION

This command is for the TABULATE_REACTION (TAB) module.

This is the same as TABULATE_REACTION in that both the chemical reaction can be specified and the thermodynamic property changes for the reaction can be generated as a table, and plotted as a graph or saved as an experimental file (with an extension of .EXP). The thermodynamic data are automatically retrieved from the SSUB database (by default), or the current database set by SWITCH_DATABASE (thus there is no need to use the TDB module before this command). You can select any other database by using the SWITCH_DATABASE command in the TAB module. The rules to specify a reaction are the same as TABULATE_REACTION.

Syntax

enter_reaction

Prompts

Same reaction? /Y/:

This displays if there is at least one reaction already defined either by ENTER_REACTION or TABULATE_REACTION. For Y the next prompt for defining reaction is not asked.
 

Reaction: <Chemical reaction equation> & <RA+RB=PC+PD>

A long reaction can be typed over several lines. A reaction should be terminated by a semicolon (;) or an empty line. A list showing the used database, defined elements, getting-data sequence, references, etc.:

Pressure /100000/: <Pressure of interest, in pa>

Low temperature limit /298.15/: <T-low, in K>

High temperature limit /2000/: <T-high, in K> Step in temperature /100/: <T-step>
 

Output file /Screen: <Return for screen, or type a file name>

If you type Return for screen a list of thermodynamic property changes for the defined/chosen reaction is shown up as a table (which is demonstrated in the example outputs given below), and the command is terminated.

If typing a file name, the table is displayed and saved as an *.EXP or an *.TAB file. Then prompts:

 

Graphical output /Y/:

For N a table is output to the screen and this table is saved as a basic text file with the default extension .TAB under the current working directory. In this case, the graph cannot be plotted.

By default a table is created with all thermodynamic functions as normal (which is displayed on screen) and generates a graph with temperature on the X-axis and a chosen property on a certain column in the table on the Y-axis (which is plotted on screen and saved as an *.EXP file). You are also prompted for the plot column.

 

Plot column? /2/: <1 or 2 or 3 or 4 or 5 or 6>

Specify which property (as column number) to be plotted as the Y-axis (versus temperature as X-axis) as a graph on the screen. Simultaneously, all tabulated properties and the Y-axis setting (i.e. the plotted column) for the graph is written into an *.EXP file using the DATAPLOT format. The default column 2 is heat capacity, 3 enthalpy, 4 entropy and 5 Gibbs energy, and the additional column 6 is a user-entered function. The table displays on the screen. The plot then displays on the screen, followed by a POST prompt. The POST module (postprocessor) automatically opens, and all types of the POST-module commands to refine the plotted diagram may be used. Possibilities include scaling the X/Y-axis, changing the X/Y-axis texts, etc. The command BACK or EXIT at the POST prompt always takes you back to the TAB module.