In Cases, you can use some special syntax to specify the initial mol value.
♦ Input the letter 'r' or 'R' directly into cells as the initial mol instead of the usual numeric value, then the program will regard that as the result mol value of the previous case. Note that this syntax is not available in Promptform and CommandBox. About this usage and how it is employed in actual research, see *1.
♦
In Helmholtz mode, you can set up an initial cell so that the partial pressure of the compound
(it should be a gas) would become the specified value in the final equilibrium state. For example,
input 'PP0.1' into the initial cell for setting the final partial pressure of that compound as 0.1 atm.
Alternatively, Promptform or
CommandBox
can be used.
Note that this setting is possible only for gas, and the calculation mode should be Helmholtz.
The calculation does not always achieve this condition. Confirm Calculation Log (Platform / Engine Monitor Sheet-->see H), after the calculation.
Also see Settings.
This setting is also available in Platform.
♦
In an aqueous system, you can set up an initial cell so that the molality of the compound
(it should be the solute) would become the specified value in the final equilibrium state. For example,
input 'AA0.1' into the initial cell for setting the final molality of that solute as 0.1.
Alternatively, Promptform or
CommandBox
can be used.
Note that this setting is possible only for solute.
The calculation does not always achieve this condition. Confirm Calculation Log (Platform / Engine Monitor Sheet-->see H), after the calculation.
Also see Settings.
This setting is also available in Platform.
♦ From CommandBox, you can modify the phase of certain condensed compounds so that they form an ideal solution altogether. gem prepares such ideal solution phases up to 30. Each phase can contain any number of compounds, which are originally defined as condensed matter. Also, you can change such solution phase to the condensed phase, vice versa. These settings can be done only by CommandBox.
*1 H.Yokokawa, S.Yamauchi and T.Matsumoto, Thermodynamic Database MALT for Windows with gem and CHD, Calphad, 26(2002) 155-166.
It is now possible to make batch process for consecutive project files.
If the project files (*.gem and *.mcd) are in the same folder as GemWin.exe, in the command line display, change directory (cd) to the folder and
GemWin.exe [project file name] [output file name] [delimiter option] as GemWin.exe HF.gem HF3.txt -c
will do the calculation reading the project file, copy4sheets, and output the text file in an operation and terminate.
Here [delimiter option] is -t (tab) and -c (comma), tab by default.
User can make a batch file (Batch.bat, for example) if GemWin.exe, HF.gem, and HF3.txt are in the same folder, containing a line above,
and save it in the same folder. Executing the Batch.bat will do the same.
If the batch file is located in another folder, the command line should include appropriate paths.
For example, assume the folder layout as follows.
|---MALTfolder
| |---GemWin.exe
|
|---BATCH folder
|---project
|------HF.gem (This file specifies HF.mcd)
|------HF3.gem (This file specifies HF.mcd)
|------HF.mcd
|---output (empty folder before execution)
|------HF.txt
|------HF3tab.txt
|------HF3comma.txt
|---test.bat
The contents of test.bat will be the following.
..\MALT\GemWin.exe project\HF.gem output\HF.txt (delimiter is tab)
..\MALT\GemWin.exe project\HF3.gem output\HF3tab.txt -t (delimiter is tab)
..\MALT\GemWin.exe project\HF3.gem output\HF3comma.txt -c (delimiter is comma)
How to make gem project file
First of all, save a gem project file which is made by your specified compound system
and calculation conditions so that it can be the prototype of the project.
The gem project file is a text file and you can read it with a usual editor as follows
From here you can set the Number of Cases, Temperature, Pressure (or Volume), initial value of each compound at each case.
Since the condition 3 < Number of Cases < 1000 exists, if you want to calculate more times automatically, make plural project files
and prepare a batch file that executes them sequentially.