New Technologies for Thermophysical Properties for on-Demand Product Development: the NIST Thermo Data Engine (TDE)

摘要

Rapid developments in the laboratory synthesis of numerous specialty chemicals, drug and biofuel development, as well as the increasing cost of energy and environmental compliance, has created new opportunities and challenges for chemical process design. Amongst these, one of the most difficult and principal challenges is to create software capabilities to support efficient and robust chemical process design for production of customized chemical structures; i.e., to create new technologies for product on-demand design. A key impediment to the development of such technologies has been reliance on long-established 'static' protocols for generating critically evaluated thermophysical and thermochemical property data that 'feed' the process simulators. As an alternative to the static approach, the new concept of dynamic data evaluation was developed at NIST. This concept requires the development of large electronic databases capable of storing essentially all experimental data known to date with detailed descriptions of relevant metadata and uncertainties. The combination of these electronic databases with expert-system software, designed to automatically generate recommended data based on the available. experimental data and a network of prediction methods, allows production of critically evaluated data 'dynamically' or 'to order'. This concept contrasts sharply with static critical data evaluation, which must be initiated far in advance of need. The critically evaluated data produced by the deployment of the dynamic evaluation concept are rigorously characterized with quality assessments, thus providing the ability to propagate reliable data-quality limits to all aspects of chemical process design. ThermoData Engine (TDE) is the first software implementation of dynamic data evaluation. The software incorporates all stages of the concept implementation, including data retrieval, grouping, normalization, sorting, consistency enforcement, fitting, and prediction. TDE emphasizes enforcement of property consistency, provides for flexibility in selection of default data models depending on the particular data scenario, and incorporates a large variety of models for secondary fitting. The software will be described with particular emphasis on aspects essential for product-on-demand development. Opportunities and future plans related to this new technology will be discussed.