In Cases, you can use some special syntax as to specify initial mol value.
♦ Input the letter 'r' or 'R' directly into cells as intial mol instead of usual numeric value, then 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 initial cell so that partial pressure of the compound
(it should be gas) would become the specified value in final equilibrium state. For example,
input 'PP0.1' into 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 calculation mode should be Helmholtz.
The calculation does not always achieve this condition. Confirm Calculation Log (Platform / Engine Monitor Sheet-->see H) , after the calulation.
Also see Settings.
This setting is also available in Platform.
♦
In Aqueous system, you can set up initial cell so that molality of the compound
(it should be solute) would become the specified value in final equilibrium state. For example,
input 'AA0.1' into 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 calulation.
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 solutions 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 condensed phase, vice versa. This 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 batch file (Batch.bat, for example), if GemWin.exe, HF.gem, andHF3.txt are in the same folder, containing a line above,
and save it in the same folder. The execute the Batch.bat will do the same.
If the batch file is located in other folder, the command line should include appropriate paths.
For example, assume the folders layout as follows.
|---MALTfolder
| |---GemWin.exe
|
|---BATCH folder
|---project
|------HF.gem (This file specify HF.mcd)
|------HF3.gem (This file specify 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 followings.
..\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.
gem project file is text file and you can read it by usual editor as follows
From here you can set 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 automaticaly, make plural project files
and prepare a batch file that execute them sequencially.