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ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 9. Extensible thermodynamic
Vladimir Diky1, Robert D Chirico, Chris D Muzny
1Applied Chemicals and Materials Division, National Institute of Standards and Technology , Boulder, Colorado 80305-3337, United States.
Journal of Chemical Information and Modeling
|November 20, 2013
Summary
ThermoData Engine (TDE) software enhances thermodynamic property evaluations for pure compounds and mixtures. New features improve accuracy, reliability, and enable critical evaluation of supercritical components.
Area of Science:
- Thermodynamics
- Chemical Engineering
- Computational Chemistry
Background:
- ThermoData Engine (TDE) is a pioneering software for dynamic data evaluation.
- Previous versions laid the groundwork for automated thermodynamic property calculations.
- Continuous development is essential for advancing computational thermodynamics.
Purpose of the Study:
- To detail recent advancements in the ThermoData Engine (TDE) software.
- To showcase improvements in program architecture and data evaluation quality.
- To introduce new functionalities for enhanced thermodynamic property estimation.
Main Methods:
- Implementing advanced program architecture with extensible constraints for quality improvement.
- Incorporating model-validity enforcement for equations of state.
- Utilizing refined group-contribution parameters and NIST-Modified UNIFAC for property estimation.
- Developing tools for mutual validation of thermodynamic data.
- Redesigning the TRC-SOURCE Data Archival System for enhanced reliability.
- Integrating the Peng-Robinson equation of state for mixture analysis.
Main Results:
- Enhanced quality of on-demand property evaluations, especially for pure compounds.
- Improved estimation of enthalpies of formation using updated group-contribution parameters.
- More accurate prediction of phase-equilibrium properties for binary mixtures via NIST-Modified UNIFAC.
- Successful mutual validation of ideal-gas properties.
- Increased program reliability and functionality.
- Enabled critical evaluation of mixtures with supercritical components.
Conclusions:
- The new program architecture and enhancements significantly improve TDE's capabilities.
- TDE provides a robust platform for accurate thermodynamic property determination.
- Future developments will further expand TDE's utility in chemical thermodynamics and engineering.
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