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ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 5. Experiment Planning and Product Design

Published

Author(s)

Vladimir Diky, Robert D. Chirico, Andrei F. Kazakov, Chris Muzny, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeon-Hong Kang, Kenneth Kroenlein, Michael D. Frenkel

Abstract

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. In the present paper we describe the first steps in implementation of an algorithmic approach to assist experiment planning through assessment of the existing body of knowledge, including availability of experimental thermophysical property data, variable ranges studied, associated uncertainties, the state of prediction methods, availability of parameters for deployment of prediction methods, how these parameters can be obtained using targeted measurements, etc., and indeed, how the intended measurement may address the underlying scientific or engineering problem under consideration. A second new feature described here is application of the software capabilities for aid in the design of chemical products through identification of chemical systems possessing desired values of thermophysical properties within defined ranges of tolerance. The algorithms and their software implementation to achieve this are described. Finally, implementation of a new data validation and weighting system is described for vapor-liquid equilibrium (VLE) data, and directions for future enhancements are outlined.
Citation
Journal of Chemical Information and Modeling
Volume
51

Keywords

thermodynamics, dynamic data evaluation, experiment planning, product design, vapor-liquid equilibria

Citation

Diky, V. , Chirico, R. , Kazakov, A. , Muzny, C. , Magee, J. , Abdulagatov, I. , Kang, J. , Kroenlein, K. and Frenkel, M. (2010), ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 5. Experiment Planning and Product Design, Journal of Chemical Information and Modeling, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=906738 (Accessed June 21, 2024)

Issues

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Created December 16, 2010, Updated October 12, 2021