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

详细信息    查看全文

• 作者：Vladimir Diky ; Robert D. Chirico ; Andrei F. Kazakov ; Chris D. Muzny ; Joseph W. Magee ; Ilmutdin Abdulagatov ; Jeong Won Kang ; Kenneth Kroenlein ; Michael Frenkel
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2011
• 出版时间：January 24, 2011
• 年：2011
• 卷：51
• 期：1
• 页码：181-194
• 全文大小：938K
• 年卷期：v.51,no.1(January 24, 2011)
• ISSN：1549-960X

文摘

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鈭抣iquid equilibrium (VLE) data, and directions for future enhancements are outlined.