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Global communications and expert systems in thermodynamics: Connecting property measurement and chemical process design



Michael D. Frenkel


This paper has been presented as a plenary Lecture at the Eighteenth International Conference on Chemical Thermodynamics held August 17-20, 2004, in Beijing,China. Unprecedented growth in the number of custom-designed software tools for engineering applications has created an interoperability problem between the formats and structures of thermodynamic data files and required input/output structures designed for application software products. Various approaches for standardization ofthermophysical/thermochemical data storage and exchange are analyzed in the paper. Emphasis is made on the development of the XML-based IUPAC standard for thermodynamic data communications; ThermoML. A new process of global data submission and dissemination in the field of thermodynamics based on ThermoML and Guided Data Capture software is described. Establishment of the global submission and dissemination process for thermodynamic data lays the foundation for implementation of the new concept of dynamic data evaluation formulated at TRC, which requires the development of large electronic databases capable of storing essentially all "raw" experimental data known to date with detailed descriptions of relevant metadata and uncertainties. The combination of these databases with expert software designed primarily to generate recommended data based on available "raw" experimenetal data and their uncertainties leads to the possibility of producing data compilations automatically "to order" forming a dynamic data infrastructure. The implementation of the dynamic data evaluation concept for pure compounds in the new NIST/TRC ThermoData Engine software is discussed.
Pure and Applied Chemistry


databases, expert systems, global communications, thermodynamics


Frenkel, M. (2005), Global communications and expert systems in thermodynamics: Connecting property measurement and chemical process design, Pure and Applied Chemistry, [online], (Accessed July 15, 2024)


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Created January 1, 2005, Updated January 27, 2020