TCE Configuration Options

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Thermodynamic Calculation Engines (TCEs) TCE Add-Ons
TCE Functionality Overview TCE Species Mapping TCE Configuration Options AQSol Add-On ChemApp Add-On PHREEQC Add-On OLI Add-On

Latest SysCAD Version: 2 August 2022 - SysCAD 9.3 Build 139.31388

Related Links: TCE Configuration


Edit TCE Configuration

As of Build 139, the following TCE add-ons are available in SysCAD: AQSol, ChemApp, OLI and PHREEQC.

In Build 139.29706 or later, the configuration file options for the TCE add-ons is edited via the Configuration editor. Please see TCE Configuration for details.

Configfile TCE.png

Edit TCE Configuration Manually (Before Build 139.29706)

Prior to Build 139.29706 (and for BETA versions in Build 138), it was required to edit the configuration file manually by opening the .cfg file in a text editor (eg: Notepad++). The required syntax is given below.

NOTE: For older projects upgraded to Build 139.29706 or later, please edit the configuration file via the Configuration editor to auto-update these settings to the new format. Be sure to review database folder location and file selection. Once the TCE configuration data has been updated via this method, the following old format is ignored.

Settable Options in SysCAD configuration (.cfg) file

There are several configuration settings to modify how a particular TCE within a project behaves. These include:

  1. Whether the licensed or demonstration version of the interface should be used. The demonstration version can be used without a purchased license, and is intended for evaluation purposes. This does not apply to the OLI interface.
  2. Number of engines loaded: because the SysCAD implementation of TCE supports multithreading, you can choose how many engines to load.
    • The maximum number is limited by the number of cores, i.e. Max = 2 x number of cores. Care should be taken to ensure that you don't run out of heap space!!!
    • In Build 139 or later, if the Number of Engines is not specified in the cfg file then SysCAD will assume 3 engines.
  3. Minimum water content for solve: this specifies the minimum total water content in the feed solution required for the specified TCE to solve. This does not apply to ChemApp.
  4. TCE database file and location - New for 139. You must specify the databases you wish to load into the project in the SysCAD configuration (.cfg) file.
    • It is recommended that you place all database files used by a project at the same folder level as the CfgFiles folder (as shown in the image below).
    Tpsdatabaelocation.png

Examples

  • Example 1: If you are wanting to not allow PHREEQC to solve below 20% water, and you want to use 5 engines, you would add the following lines to the configuration:
[PHREEQC]
MinWaterContentForSolve=0.2
NumEngines=5
  • Example 2: You can specify to use the demonstration version of the interface for PHREEQC, ChemApp, and AQSol by adding the following line in the configuration file:
[AQSol]
UseDemoVersion=1
[ChemApp]
UseDemoVersion=1
[PHREEQC]
UseDemoVersion=1
If this line does not exist, SysCAD will assume that you wish to use the licensed version. The Demonstration version has some limitations but can be used for:
  1. Regular operation for a limited number of species
  2. Full single point calculations in the DirectCalc unit operation
  • Example 3: If you are storing the TCE database files in a folder at the same folder level as the CfgFiles, i.e. one folder above each project, you would specify the database options as shown below.
[AQSol_DATABASES]
DB0000=$Prj\~\Databases\AQSol001.dat
DBName0000=AQSol001.dat
[ChemApp_DATABASES]
DB0000=$Prj\~\ChemApp_DAT_File\cno.dat
DBName0000=cno.dat
[PHREEQC_DATABASES]
DB0000=$Prj\~\Databases_for_PHREEQC\minteq.v4.dat
DB0001=$Prj\~\Databases_for_PHREEQC\pitzer.dat
DBName0000=minteq_v4
DBName0001=pitzer

NOTES:

  1. The examples are given for AQSol, ChemApp and PHREEQC. You can copy and paste this into your configuration file, change the name as required, and then specify the correct database folder and database filenames.
  2. In the above, DB0000 line entry specifies the actual file location. DBName0000 specifies the short name for this file, which is listed as an option within a model configuration unit in SysCAD.
  3. The $Prj is a shortcut for the project folder. The \~\ moves the location to one folder above the project folder. Thus, $Prj\~\Databases would look for the Databases folder from the parent folder of the project folder (usually where you store the configuration folder CfgFiles).
  4. You can also use full path names for the files.

Additional steps for AQSol

SysCAD 138 required an AQSol configuration file similar to this example. H2O Aqueous Solutions ApS (https://www.phasediagram.dk/) has added new functionality to the AQSol software which eliminates the need for an AQSol configuration file. Users of AQSol can contact H2O Aqueous Solutions ApS to get an updated AQSol dll that does not require an AQSol configuration file.

That being said, the AQSol configuration file can continue to be used with your existing AQSol dll version. However, in this case, the user must add the following line to their AQSol configuration file (this line is NOT added by the SysCAD configuration editor when modifying from the TCEs tab):

DllPath
C:\Program Files (x86)\AQSOLxxx\

This update is required to ensure that the correct AQSol dll is loaded. Note that the above is the normal installation location of AQSol. If it is located elsewhere, set the DllPath to the correct location.

This step is only required if you wish to use your existing AQSol dll.