View source for ChemApp Model Configuration

[[Category: ChemApp]] [[Category:Models]]
{{Navigation | [[Models]] |[[Models#Thermodynamic Calculation Engines|TCE Models]]| [[ChemApp Overview|ChemApp]]}}
{{ChemApp Models Header Table|currentpage=3}}

'''Related Links:''' [[ChemApp_Overview#ChemApp_SysCAD_Project_Workflow|ChemApp SysCAD Project Workflow]]
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{{TPS General Notes|ChemApp}} 
== General Description ==

ChemApp is a computer program for thermodynamic phase equilibrium calculation using FactSage calculation techniques. It is developed and maintained by GTT-Technologies. See [https://gtt-technologies.de gtt-technologies.de] for further information.

This model allows the user to define the ChemApp Model file to be used in SysCAD and some configuration of its use.  

The two main functions of the "ChemApp Model Configuration" model are:
# To select a ChemApp Model File (*.dat or *.cst) and 
#*This allows user to use the ChemApp functionality to calculate equilibrium data as performed by the [[ChemApp Direct Calc Model]].
# For the mapping of the ChemApp species to SysCAD species/ions used in the project.  
#*This allows the other ChemApp models ([[ChemApp Side Calc Model]] and [[ChemApp Reactor]]) in SysCAD to convert the SysCAD species flow data to ChemApp species data (and vice-versa) and use the ChemApp functionality to calculate equilibrium data.

The ChemApp Model Configuration model does not do any calculations and has no process links to any other models in SysCAD flowsheets.  Its sole purpose is for management and configuration of a selected ChemApp Model file, other unit models performing ChemApp calculations will reference this model.  Therefore, this model is essential if the user wishes to use the ChemApp functionality in SysCAD,  at least one of these file must exist in the project. 

*For more information on how this model is used, please see [[ChemApp_Overview#ChemApp_SysCAD_Project_Workflow|ChemApp SysCAD Project Workflow]].

'''NOTES''':
#User '''MUST''' have installed a version of ChemApp on their computer.  Please see [https://gtt-technologies.de gtt-technologies.de] for more information.
#The user must have a ChemApp Model file before initialising the SysCAD ChemApp Model Configuration.  See [[#Referenced File|Referenced File]] (next heading) for instructions on where to find this file.

=== Demonstration Version ===

SysCAD includes a demonstration version of ChemApp.  Using demo mode, demonstration projects for can be run and modified by the user.  However, this usage is restricted to loading 20 components in a calculation. To turn off demonstration mode (for users with full TCE add-on licenses), uncheck the ''Use Demo Version'' option in [[TCE Configuration]].

=== Referenced File ===

The file that will be referenced by the SysCAD ChemApp Model Configuration is the ChemApp Model file which either comes with the installation of ChemApp or is purchased from suppliers (GTT, M4Dynamics, ThermFACT and more).  The ChemApp Model file can have extension .dat or .cst
* The .dat format can be read by a text editor, it is normally used by ChemApp light for evaluation purposes.  
* The .cst format is encrypted, normally for the ChemApp full version to protect the model data information. 

For example, ChemApp Light model files are stored in the \dat subfolder of the ChemAppLight installation. Typical path is C:\Program Files (x86)\GTT-Technologies\ChemAppLight\MSVC\Vx.x.x\dat.

'''Notes:'''
# This file is essential for the ChemApp functionality to work in SysCAD. 
# The file can be saved at any location - it does not have to be saved in the SysCAD project.

=== Diagram ===

[[Image:TPS Model Cfg.png|50 px]]

The diagram shows the default drawing of a ChemApp Model Configuration unit model.

== Inputs and Outputs ==

There are no connections to this unit.

== Model Theory ==

ChemApp requires a defined input stream which defines species composition in phases. At the given conditions (temperature, pressure), ChemApp returns an output stream in an equilibrium state..

The ChemApp Model Configuration defines the mapping of SysCAD species to ChemApp species to define the required input stream, and the convert the ChemApp output stream back to SysCAD species.

The mapping of species is based on the following criteria:
#The SysCAD phase matches the ChemApp phase, via the “IPhaseMap.txt” file.
#The elemental compositions of the SysCAD and ChemApp species must match.
#The charge of the two species must be the same. The redox state of each element is not compared, and thus, this only provides a partial check of equal redox state.

A diagram is provided below to explain the mapping process.  Red lines represent the mapping criteria.

[[Image:ChemAppMappingDiagram.PNG]]

'''Notes:'''
*For each phase defined in the ChemApp Model, there should be a corresponding individual phase in SysCAD. Individual phases are all immiscible phases within an occurrence, e.g. slag and liquid metal within liquid.
*Some automatic mapping functions are available to match species based on elements.
*Users can also manually adjust the mappings by selecting matching species from dropdown lists.
*Where there are multiple possible matches in either direction (i.e. more than one SysCAD species for one ChemApp species, or vice versa) mapping is completed as per the criteria above and a warning is issued to the user.
*Not ALL ChemApp species must be mapped. However, if an unmapped ChemApp species is formed in the model, a run time generated warning will result, and the model result will be incorrect.
*It is the responsibility of the user to ensure proper mapping between SysCAD and ChemApp.
*There is a utility available to generate a SysCAD database file from a ChemApp Model file. It will use data from the SysCAD default database and other databases supplied by the user to autogenerate a SysCAD database file based on the ChemApp species list.

== Workflow ==

{{TPS ModelCfg Workflow|TPS=ChemApp|speciestypes=species|databasefile=.dat or .cst|SatIndex=No|Suppression=Yes|IonsPresent=No}}

== Data Sections ==

The tabs and variable names are described in detail in the following tables.

# '''[[#ChemApp Model Configuration tab page|ChemAppModelCfg]]''' tab - This first tab requires the user select the ChemApp database file and has various related options and parameters.
# '''[[#ChemAppConfig tab page|ChemAppConfig ]]''' tab - This tab requires the user to map the ChemApp ions/species to the equivalent species/ions in SysCAD, so that ChemApp stream compositions can be converted to a SysCAD stream and vice-versa.
# '''[[#ScdSpMap tab page|ScdSpMap]]''' tab - This tab reports the SysCAD to ChemApp species mapping as a result of choices made on the '''[[#ChemApp Config tab page|ChemAppConfig]]''' tab page, so the SysCAD stream composition can be converted to a ChemApp stream.
# '''[[#UsedBy tab page|UsedBy]]''' tab - This tab displays the ChemApp model units referencing to this ChemApp Model configuration unit.
# '''[[#Engines tab page|Engines]]''' tab - This tab contains information about the ChemApp Engines.
# '''[[Common Data Sections#Common Data on Info Tab Page|Info]]''' tab - contains general settings for the unit and allows the user to include documentation about the unit and create Hyperlinks to external documents.

=== ChemApp Model Configuration tab page ===

{{TPSModelCfg Tab Page|TPS=ChemApp|TPS Credit=ChemApp (or ChemApp "light") Copyright GTT-Technologies, Kaiserstrasse 103, D-52134 Herzogenrath, Germany http://www.gtt-technologies.de|Website=https://gtt-technologies.de/software/chemapp|example DB=cosi.dat|CheckDuplicates=false}}
|}

=== ChemAppConfig tab page ===

{{TPSConfig Tab Page|TPS=ChemApp|speciestypes=species|MapByMW=false|IncludeSuppress=Yes|IncludeSatIdx=No|IncludeCFE=Yes|IncludeIons=No}}
|-
| colspan="3" font style="background: #ebebeb" | At the bottom of each phase table, the following two buttons will appear:
|-
| Suppress|| [[File: Suppress All.png]] || User can suppress the formation of the entire individual phase by pressing this button. The '''Sup''' option for all species within this individual phase will be ticked when you press this button (even species that are not visible).
|-
| Unsuppress|| [[File: Unsuppress All.png]] || User can disable the suppress option of all species within the entire individual phase by pressing this button. The '''Sup''' option for all species within this individual phase will be unticked when you press this button (even species that are not visible).
|-
|}

=== ScdSpMap tab page ===

{{TPSScdSpMap Tab Page|TPS=ChemApp|IncludeMapType=No|IncludeSelect=Yes}}

=== UsedBy tab page ===

{{TPS ConnectedUnits Tab Page|TPS=ChemApp}}

=== Engines tab page ===

{{TPS Engines Tab Page|TPS=ChemApp}}

== Adding this Model to a Project ==

{{TPS Add Model|TPS =ChemApp|UnitOp=Chem Model Configuration|Group=General}}