ChemApp FACTSage Add-On

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ChemApp Overview ChemApp Model Configuration ChemApp Direct Calc Model ChemApp Side Calc Model ChemApp Reactor

New for Build 138. Currently in BETA - contact SysCAD for demonstrations or further information.

Overview

ChemApp is a computer program for thermodynamic phase equilibrium calculation using FactSage.

  • It permits the calculation of complex, multicomponent, multiphase chemical equilibria and their associated extensive property balances.
  • ChemApp gtt-technologies.de/software/chemapp is developed and maintained by GTT-Technologies gtt-technologies.de.
  • FACTSage www.factsage.com is by CRCT ThermFact Inc www.crct.polymtl.ca/index.html and GTT-Technologies gtt-technologies.de.
  • It is assumed that the user has some familiarity with the theory and use of the ChemApp and/or FactSage program.
  • This SysCAD add-on (in ScdChemApp.DLL) requires the SysCAD "Energy Balance" and "SMDK Runtime" add-ons. A ChemApp License and licensed FactSage databases of interest are also required.
  • ChemApp Light can be installed and used for evaluation purposes with a standard SysCAD license.
  • ChemApp is used in a flexible way in Unit or Control models at appropriate locations in a plant model. It is not implemented as a Species Properties Model.

Models

ChemApp Unit models:

  • ChemApp Model Configuration - Used to define and load the required ChemApp FactSage Model Definition file (ChemApp species data), and for mapping of species between ChemApp and SysCAD, so that SysCAD streams can be converted to ChemApp input and vice versa. Species mapping is required for the ChemApp Side Calc and ChemApp Reactor.
  • ChemApp Direct Calc Model - Stand alone unit model to perform side calculations using ChemApp for predicting chemistry equilibrium conditions and properties on a user defined ChemApp stream. This model does not require species mapping between ChemApp and SysCAD. Input and output are entered and displayed using ChemApp species.
  • ChemApp Side Calc Model - Stand alone unit model to perform side calculations using ChamApp for predicting chemistry equilibrium conditions and properties including on a SysCAD stream in the current project. This model requires species mapping, the specified SysCAD stream information is converted into ChemApp input, and the resulting ChemApp output is displayed using ChemApp species.
  • ChemApp Reactor - Include this model in a SysCAD stream to use ChemApp to calculate predicted outlet conditions. This model requires species mapping, the inlet SysCAD stream information is converted into ChemApp input, and the resulting ChemApp output is converted back to SysCAD species (if using the reactor calculation mode). The model's functionality is similar to SysCAD Reaction Block and FEM where for a given feed reactions occur. The model can be configured in a number of ways for different purposes.

ChemApp SysCAD Project Workflow

The list below are some recommended steps in creating a new ChemApp SysCAD project group.

If user only intend to use ChemApp for standalone equilibrium calculations, thus not linking it to existing SysCAD stream or species database, then follow the (A). If user wishes to use ChemApp to evaluate SysCAD streams, then follow (B).

(A) Using ChemApp as stand-alone third party software engine to perform ChemApp equilibrium calculations.

  1. Extract the ChemApp add-on dlls from the bin138_xxxxx_c_ScdChemApp.zip into the SysCADxxx bin folder
  2. Locate a valid ChemApp Model file and copy into the CfgFiles subfolder of the project you wish to open (or create)
    • Some ChemApp Model Definition Files can be found inside the ChemApp installation folder.
  3. Edit the configuration to include ChemApp Models
  4. Create or open a SysCAD project using the cfg file you have just edited.
  5. Insert a ChemApp Model Configuration, and configure the model:
    • Select the ChemApp version: Light (demo version, allows max of 30 species) or Full (requires a separate ChemApp License from GTT)
    • load in the ChemApp Model Definition file (step 2)
  6. Inset a ChemApp Direct Calc Model. Use the direct calc to perform ChemApp equilibrium calculations.

(B) Using ChemApp to evaluate SysCAD streams or as part of the SysCAD flowsheet.

  1. Extract the ChemApp add-on dlls from the bin138_xxxxx_c_ScdChemApp.zip into the SysCADxxx bin folder
  2. Locate a valid ChemApp Model file and copy into the CfgFiles subfolder of the project you wish to open (or create)
    • Some ChemApp Model Definition Files can be found inside the ChemApp installation folder.
  3. Create a SysCAD.93.db3 file, the SysCAD database must contain the same number of individual phases as the ChemApp model file.
    • A Utility is available to assist user with the creation of SysCAD.93.db3 file.
    • The database is created using existing SysCAD data, ChemApp Model data is not transferred to the SysCAD database.
    • Once a SysCAD.93.db3 file has been create, copy this database and the IPhaseMap.txt into the ChemApp SysCAD project \CfgFiles subfolder
  4. Check and edit the SysCAD.93.db3 file inside the CfgFiles subfolder and correct any missing data.
  5. Create a Configuration File, select the ChemApp models in step 1, select the required Species in step 2.
  6. Create a SysCAD project.
  7. Add ChemApp Model Configuration,
    • Select the ChemApp version: Light (demo version, allows max of 30 species) or Full (requires a separate ChemApp License from GTT)
    • load in the ChemApp Model Definition file (step 2)
    • complete the ChemApp Species to SysCAD Species Mapping.
    • Edit SysCAD.93.db3 and configuration file if species are missing.
  8. Once species mapping is satisfactory, add ChemApp Side Calc Model or ChemApp Reactor to the project where appropriate.

Utility

Generate SysCAD Database from ChemApp Model File