Tabulating a Reaction

A tabulation of a given chemical reaction provides you with data about the rate of change of the standard tabulation properties at various levels of temperature. You can also add a column for a property of your choice to the table.

  1. Use goto_module TAB to enter the TAB module.

  2. If you want to add one thermodynamic functions to the tabulation calculation, which is present in a sixth column in the table, use enter_function.

    You are prompted to enter the name of the column that is given at its head, and the function itself. The following state variables can be used to define the function: G, H, S, T, P, V and H298.

  3. Use TABULATE_REACTION followed by a formula that specifies of the reacting species and products to perform the tabulation calculation. The name of the elements must be entered in upper case letters only. Terminate the chemical reaction with a semi-colon. For example, you can enter:

    TABULATE_REACTION 3H2+N2=2N1H3;

    Elements that are designated with a single letter must be followed by a stoichiometry factor, even if this factor is 1. CO hence be interpreted as Cobalt rather than as carbon monoxide. Carbon monoxide is entered as C1O1 or O1C1.

  4. Set the pressure, the range of temperature that you want the tabulation to cover, and change in temperature between each row in the table. You can also specify if you want to output the calculation results to an EXP-file and whether you want any graphical output, and if so, which column you want to be plotted against temperature.

    The tabulation calculation is performed and you are given a table that shows the various properties at each temperature level within the range defined.

    If you have chosen to receive graphical output, then the Console Results window presents a graph that plots the column of you chose (on the Y-axis) against temperature (on the X-axis). When this graph is plotted, you are now in the POST module, where you can modify the graph in various ways.