title: ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 5. Experiment planning and product design.
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 development 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, state of prediction methods, and parameters for deployment of prediction methods and 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 the 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.
authors.affiliation: Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305, United States.
authors.forename: Vladimir
authors.initials: V
authors.lastname: Diky
authors.forename: Robert D
authors.initials: RD
authors.lastname: Chirico
authors.forename: Andrei F
authors.initials: AF
authors.lastname: Kazakov
authors.forename: Chris D
authors.initials: CD
authors.lastname: Muzny
authors.forename: Joseph W
authors.initials: JW
authors.lastname: Magee
authors.forename: Ilmutdin
authors.initials: I
authors.lastname: Abdulagatov
authors.forename: Jeong Won
authors.initials: JW
authors.lastname: Kang
authors.forename: Kenneth
authors.initials: K
authors.lastname: Kroenlein
authors.forename: Michael
authors.initials: M
authors.lastname: Frenkel
mesh_terms: D000465:Algorithms; D015195:Drug Design; D055585:Physical Phenomena; D015203:Reproducibility of Results; D012107:Research Design; D012984:Software; D013696:Temperature; D014835:Volatilization