TY - JOUR
T1 - ThermoData Engine (TDE)
T2 - Software implementation of the dynamic data evaluation concept. 5. Experiment planning and product design
AU - Diky, Vladimir
AU - Chirico, Robert D.
AU - Kazakov, Andrei F.
AU - Muzny, Chris D.
AU - Magee, Joseph W.
AU - Abdulagatov, Ilmutdin
AU - Kang, Jeong Won
AU - Kroenlein, Kenneth
AU - Frenkel, Michael
PY - 2011/1/24
Y1 - 2011/1/24
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=79952684000&partnerID=8YFLogxK
U2 - 10.1021/ci100373t
DO - 10.1021/ci100373t
M3 - Article
C2 - 21166466
AN - SCOPUS:79952684000
SN - 1549-9596
VL - 51
SP - 181
EP - 194
JO - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
IS - 1
ER -