Thermodynamic Calculation Engines
Navigation: Models ➔ TCE Models ➔ Thermodynamic Calculation Engines
| Thermodynamic Calculation Engines (TCEs) | TCE Options | |||||
|---|---|---|---|---|---|---|
| TCE Functionality Overview | TCE Species Mapping | TCE Configuration Options | AQSol | ChemApp | PHREEQC | OLI |
Latest SysCAD Version: 15 November 2023 - SysCAD 9.3 Build 139.34246
Overview
Starting in SysCAD Build 138, significantly expanded capabilities for Pyrometallurgical, Hydrometallurgical and Water Treatment applications were introduced. This is achieved with ability to use specialist third-party Thermodynamic Calculation Engines (TCEs) and databases along side standard SysCAD Reaction Blocks, Gibbs Free Energy Reactors and Thermodynamic Calculations. Linking is accomplished via loading of multiple TCEs to enable multithreaded calculations. SysCAD species are automatically (or manually) mapped to TCE species by matching elemental composition, charge, and phase.
Multiple calculation modes are available, including full auto-reactors, side calculations, and direct calculations. Reactor mode modifies the exit stream composition, while side calculators operate as virtual sensors, reading the composition of streams and calculating equilibrium according to user-specified conditions. Direct calculations are a direct interface to the TCE software, allowing direct specification of compositions, temperatures, and pressures to perform a calculation. The latter is useful for interface testing and debugging.
In SysCAD Build 139, the use of these interfaces has been significantly expanded to enable use within commonly used unit operations, such as solvent extraction, evaporation, reverse osmosis, and more.
Requirements
Use of Thermodynamic Calculation Engine add-ons requires:
- Energy balance Add-On
- Integrated Libraries (formerly SMDK Runtime) Add-On
- TCE (Thermodynamic Calculation Engines) Add-on which allows any number of the following options to be used in SysCAD:
- OLI: https://www.olisystems.com/
- AQSol: https://www.phasediagram.dk/
- PHREEQC: https://www.usgs.gov/software/phreeqc-version-3
- ChemApp: https://gtt-technologies.de/ (allows use of databases created using the FactSage family of products https://www.factsage.com/)
Implementation in SysCAD
- Thermodynamic Calculation Engines Add-On - Prerequisites for using the add-on
- TCE Functionality Overview - This page introduces and documents the general workflow for using TCE Add-On in a SysCAD model
- TCE Species Mapping - This page describes mapping of species between SysCAD and TCE: forward mapping, reverse mapping, mapping algorithms and unmapped species
- TCE Configuration Options - This page documents the extra configuration file (cfg) options required when using TCE Add-On in SysCAD.
- Detailed documentation for the TCE Add-On options and unit models can be accessed here:
- Utilities to generate SysCAD database from a TCE Database File are available on request: AQSol Utility | ChemApp Utility | OLI Utility | PHREEQC Utility