Thermodynamic Calculation Engines
Navigation: Models ➔ TCE Models ➔ Thermodynamic Calculation Engines
| 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: 28 June 2022 - SysCAD 9.3 Build 139.31157
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
- SMDK Runtime (if not already used with other SysCAD Add-ons)
- One or more of the thermodynamic software add-ons currently available 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 Engine Integration Add-Ons - Prerequisites for using the add-ons
- TCE Functionality Overview - This page documents: Workflow - using TCE Add-Ons in a SysCAD model; user functionality and solver multithreading
- TCE Species Mapping - this page describes forward mapping, reverse mapping, mapping algorithms and unmapped species
- TCE Configuration Options - This page documents the extra configuration file options required when using TCE add-ons in SysCAD. Currently some manual configuration is required.
- Detailed documentation for the TCE Add-ons and unit models can be access here: AQSol Add-On | ChemApp Add-On | OLI Add-On | PHREEQC Add-On
- Utilities to Generate SysCAD database from TCE Database File are available on request: AQSol Utility | ChemApp Utility | OLI Utility | PHREEQC Utility