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ThermoData engine (TDE): software implementation of the dynamic data evaluation concept. 4. Chemical reactions
Vladimir Diky1, Robert D Chirico, Andrei F Kazakov
1Thermophysical Properties Division, National Institute of Standards and Technology, 325 Broadway, Mailcode 838.00, Boulder, Colorado 80305-3337, USA.
Journal of Chemical Information and Modeling
|December 29, 2009
Summary
ThermoData Engine (TDE) software applies dynamic data evaluation to chemical reactions, calculating enthalpies, entropies, Gibbs energies, and equilibrium constants. It links reaction and pure-component properties for accurate thermodynamic data.
Area of Science:
- Thermodynamics
- Computational Chemistry
- Chemical Engineering
Background:
- The dynamic data evaluation concept offers a novel approach to assessing thermodynamic properties.
- Existing methods for evaluating thermodynamic properties of chemical reactions can be improved.
- Accurate thermodynamic data is crucial for chemical process design and optimization.
Purpose of the Study:
- To describe the first application of the dynamic data evaluation concept to chemical reaction thermodynamics.
- To detail the evaluation of enthalpies, entropies, Gibbs energies, and equilibrium constants for reactions.
- To present extensions of the ThermoData Engine (TDE) software for enhanced property linkage.
Main Methods:
- Implementation of the dynamic data evaluation concept within the ThermoData Engine (TDE) software.
- Critical evaluation of enthalpies of formation and standard entropies for organic compounds.
- Development of class structures to link derived reaction properties with pure-component properties.
Main Results:
- Successful application of TDE to calculate reaction enthalpies, entropies, Gibbs energies, and equilibrium constants.
- Demonstrated derivation of pure-component properties using measured reaction data.
- Established close linkage between reaction and pure-component thermodynamic properties within the software.
Conclusions:
- ThermoData Engine (TDE) is the first software to implement dynamic data evaluation for chemical reaction thermodynamics.
- The software enables accurate calculation and linkage of various thermodynamic properties.
- Future enhancements will further expand the capabilities of TDE for thermodynamic data evaluation.
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