Quick Start (Important)
As a tutorial, here we calculate Fe-O-S-Cr system under the conditions as follows.
Note that MALT should be running and retrieve Fe-O-S-Cr system before the
following operations.
In this tutorial, successive calculation for Cases are described. If the problem
is focused on 1 point equilibrium calculation, however,
Platform offers more primitive and easy operation.
Anyway, step1 and step2 are always needed.
Number of cases |
9 cases |
Calculation Mode |
Gibbs |
Temperature |
from 1200K to 2000K step 100K |
Initial mole conditions |
Fe : 9
SO2 : 10
Cr : 1 |
There are 4 ways of executing gem. One is the usual way
such as double clicking of gem.exe in file explorer.
gem will appear as Fig.1.
The second way is from MALT menu > tools > gem. In this case,
gem will appear as Fig.2 with the compound system currently
retrieved by MALT (See step2).
The third way is the one using Windows Start Menu > Execute with file name.
Here you can specify the filename 'gem.exe' as in the one of the followings.
- Just 'gem.exe', this brings the same execution of gem as the first way.
- With the switch meaning MALT Direct, 'gem.exe /md', this has the same effect as the second way.
- With the project file name, which is already saved as a project file (*.gem), 'gem.exe ProjectName.gem'
See Open Project Menu. Alternatively, If you set the linkage between
gem project file (*.gem) and gem.exe file under Windows,
you can perform this by double clicking the project file in file explorer.
The fourth way is to use batch file (*.bat). This enables user to process consecutive projects and to output text files for tables accordingly.
For details, see Advanced Usage.
Fig.1 : Starting display of gem |
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step 2 |
Get Thermodynamic data from MALT
|
Click Menu: File >
Malt Direct
or Malt Direct Button in toolbar.
This step is needed only when you choose the first way to execute gem in
step1.
gem will get the compound system currently retrieved by MALT.
Fig.2 is the display after this command, and alphabets indicated upon the figure
will be used in the following explanations.
Fig.2 : After getting thermodynamic data. |
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step 3 |
Set Number of cases
|
Simply input '9' as the number of cases and enter key into the edit box located
in the middle of tool bar (A in Fig.2).
This operation can be made anytime, but you must fill the data in all cases after increasing the number of cases.
---Alternatively, you can use NT command from
CommandBox.
step 4 |
Set Calculation Mode
|
Left click on the 3rd row, leftist column of Cases
(B in Fig.2).
The letter there is G (means Gibbs mode) or A (means Helmholtz mode), and is toggled by the click.
---Alternatively, you can use G or A command from
CommandBox.
step 5 |
Set Temperature (K)
|
You can simply input the values into appropriate cells directly. But if the temperature change is regular such
that it is expressed as initial value and step value, then left click on the 2nd row, the 2nd column where
'Temperature(K)' is shown. (C in Fig.2)
A dialog box called Promtform will appear, then input the initial value(2200), comma(,), step value(100), that is,
'2200,100' (Fig.3) and click OK button (or enter key). All cells in Temperature row will be filled in accordance with the
initial, step values you set. Step value can be specified two ways, one is usual number as increment, other is
the number with the first letter @ as multiplier. See example and alternative T command in
CommandBox.
Fig.3 : Promptform used for setting Temperature, Pressure/Volume and initial mols. |
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Fig.3A : Available temperature range of thermodynamic data |
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Each compound has its available temperature range of the thermodynamic data.
If the specified temperature for a calculation is beyond the temperature range of a compound,
the data is regarded as not available and the compound will be out of consideration.
You can extrapolate the data along the temperature and have the compound involved in the calculation, but should be careful.
Especially some aqueous species have only 298.15K data, special attention is required.
Such extrapolation for aqueous species and non-aqueous species can be controlled in Tools > Settings.
Also you can control the extrapolation for each compound in Platform.
step 6 |
Set Pressure(atm)/Volume(litre)
|
In Gibbs mode, you should set pressure in atm, in Helmholtz mode, you should set volume in litre.
The way to set them is the same as
Set Temperature (Left-click on
D in Fig.2 )
. In this case, input '1,0' in Promptform for pressure.
---Alternatively, you can use P or V command from
CommandBox.
step 7 |
Set Initial Mol (mol)
|
The way to set them is the same as
Set Temperature
. Click the cell holding Compound Name to show the Promptform.
The cell on which you do not set any value is regarded as value 0.
---Alternatively, you can use N1, N2 command from
CommandBox.
---See
Advanced Usage
for more sophisticated settings.
******
Important Caution
******
Let the value of initial mol is m, then m should be in the range of:
0.001<m<1000
This restriction comes from numerical dynamic range of calculation, and
gem
ignore the value less than 1E-8.
For simple reaction, m should be in the order of 1. If the system includes
atmospheric gas, however, you can set larger value than above for the gas
(but do not set value larger than 1E+10). To set values so that moving
quantities would be in the above range is right choice.
*** *** *** *** *** *** *** *** *** ***
******To oust a compound from the calculation******
When you want to oust a compound from the calculation, fill in "out" (case insensitive)
in the cell of the Cases sheet, or fill in "out" in the prompt form. You can do copy & paste too.
The calculation result cell will show "out" in Results sheet and Activity sheet.
Run
or
Run 1 Case
can be used to calculate all cases or specified one case respectively.
If you want to cancel the calculation already started,
Stop Engine.
When you execute Run 1 Case then you can see
Sorted Output
for the case.
You can select the compounds to be charted simply by click on the leftist cell of the compound
(E in Fig.2)
in Cases, Results or Activities respectively. Color dialog box will appear (Fig.4),
then choose color in which the line of the compound will be drawn. Click again the cell to cancel the selection.
Graph
menu will show line chart for selected compound's mols or activities. See
Charting and Printing.
Fig.4 : Specify color for the line of the compound to be drawn in the Graph. |
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After these operations, you can save the contents of Cases and the contents of thermodynamic data of this system for restarting from the same conditions later.
There are two files to be saved by
Save Project
, one is *.mcd file which contains thermodynamic data for this system, and *.gem> file which contains Cases contents and some parameters including mcd file name. Later,
Open Project
*.gem file, then you will find the same environment to resume the consideration.
---Note that gem always needs MALT running whether there is mcd file or not.