434861 NIST/Trc Data Products and Services for Chemical Engineering

Monday, November 9, 2015
Exhibit Hall 1 (Salt Palace Convention Center)
Vladimir Diky, Robert Chirico and Kenneth Kroenlein, Applied Chemicals and Materials Division, National Institute of Standards and Technology, Boulder, CO

The Thermodynamics Research Center (TRC) of the National Institute of Standards and Technology (NIST) has supplied comprehensive thermophysical, thermochemical and transport data products for decades. This set has included the TRC Tables for pure compounds, the International Data Series for mixtures, and the Floppy Books for both. The Dynamic Data Evaluation concept implemented in ThermoData Engine (TDE, NIST Standard Reference Database 103a/b) provides automation to modern data products and services, powering Web Thermo Tables, ILThermo, ThermoPlan, ThermoLit, and NIST/TRC databases embedded in popular process simulators. Chemical engineers who are not customers of those products also benefit from these technologies though data-quality efforts implemented in collaboration with 5 major journals in the area. Direct access to NIST/TRC products gives additional benefits such as validation and critical analysis of proprietary data, product design, analysis of uncertainty sources, and periodic database updates. TDE supplements experimental data with prediction when needed, provides full traceability, validation of source data, enforcement of thermodynamic consistency, and uncertainty estimation.

Both advantages and challenges arise from the dynamic nature and automated methods of property data evaluation in TDE. Comprehensive coverage of pure compound and mixture data combined with rapid incorporation of new data yield up-to-date and reliable property recommendations. However, as the content of the knowledge base grows over time, new and unexpected data scenarios can arise. Preventing unexpected and unphysical behaviors requires constant monitoring of output and prudent cultivation of analysis algorithms. Assessing model reliability for roughly 90 thousand dynamically-evolving chemical systems manually is infeasible, and hence sophisticated validation algorithms are necessary. Prioritizing this issue, TRC is presently overhauling its reliability framework and comprehensively validating against multiple alternate data sources for the systems covered by them. Reliable data analysis is a very time intensive activity, thus interaction with TDE and its derivatives provides chemical engineers a facility to incorporate data of known reliability and provenance into their decision process. TDE’s latest developments will be discussed along with examples of its use in chemical engineering.

Extended Abstract: File Not Uploaded