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ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 5. Experiment planning and
Vladimir Diky1, Robert D Chirico, Andrei F Kazakov
1Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305, United States.
Journal of Chemical Information and Modeling
|December 21, 2010
Summary
ThermoData Engine (TDE) software aids experiment planning by assessing data and guides chemical product design. It identifies systems with desired thermophysical properties and improves vapor-liquid equilibrium data evaluation.
Area of Science:
- Chemical Engineering
- Computational Chemistry
- Data Science
Background:
- The dynamic data evaluation concept is crucial for advancing thermophysical property analysis.
- Existing knowledge assessment is vital for efficient experimental planning and chemical product design.
- ThermoData Engine (TDE) is the first software to implement the dynamic data evaluation concept.
Purpose of the Study:
- To develop algorithmic approaches for experiment planning using TDE.
- To apply TDE for chemical product design by identifying systems with specific thermophysical properties.
- To implement a new data validation and weighting system for vapor-liquid equilibrium (VLE) data.
Main Methods:
- Algorithmic development for assessing existing knowledge, including data availability, uncertainties, and prediction methods.
- Software implementation of algorithms for experiment planning and chemical product design.
- Development of a data validation and weighting system for VLE data within TDE.
Main Results:
- TDE assists in planning experiments by evaluating the current state of thermophysical property data and prediction methods.
- The software aids in designing chemical products by identifying suitable chemical systems based on desired thermophysical properties.
- A new system for validating and weighting VLE data has been implemented.
Conclusions:
- TDE provides a comprehensive framework for dynamic data evaluation, enhancing experiment planning and chemical product design.
- The implemented algorithms and data systems improve the reliability and utility of thermophysical property data.
- Future enhancements will further expand the capabilities of TDE in thermophysical property research.
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