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ThermoData Engine (TDE) software implementation of the dynamic data evaluation concept. 7. Ternary mixtures.
Vladimir Diky1, Robert D Chirico, Chris D Muzny
1Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3337, USA.
Journal of Chemical Information and Modeling
|November 24, 2011
Summary
ThermoData Engine (TDE) software evaluates thermophysical properties for ternary chemical systems using dynamic data. It builds models from pure component and binary subsystem data for accurate predictions.
Area of Science:
- Chemical Engineering
- Physical Chemistry
- Computational Chemistry
Background:
- Dynamic data evaluation is a novel concept for assessing thermophysical properties.
- Existing methods may not adequately address complex ternary chemical systems.
Purpose of the Study:
- To present the first application of the dynamic data evaluation concept to ternary chemical systems.
- To describe the ThermoData Engine (TDE) software implementation for this purpose.
- To detail the construction and evaluation of thermophysical property models for ternary systems.
Main Methods:
- Implementation of Redlich-Kister type equations for individual properties (excess volume, thermal conductivity, viscosity, surface tension, excess enthalpy).
- Application of activity coefficient models (NRTL, Wilson, Van Laar, Redlich-Kister, UNIQUAC, UNIFAC) for phase equilibrium properties (vapor-liquid, liquid-liquid).
- Ternary models are constructed based on evaluated pure component and binary subsystem data via TDE algorithms.
Main Results:
- Successful application of the dynamic data evaluation concept to ternary systems.
- Detailed description of ternary models and program extensions.
- Algorithms for parameter selection and fitting of activity coefficient models are presented.
Conclusions:
- The ThermoData Engine (TDE) provides a robust framework for evaluating thermophysical properties of ternary systems.
- Reliable binary subsystem data is crucial for accurate ternary system property evaluation.
- The software includes novel user interface features and outlines future enhancements.
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