ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept

The first full-scale software implementation of the dynamic data evaluation concept {ThermoData Engine (TDE)} is described for thermophysical property data. 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 available experimental data, leads to the ability to produce critically evaluated data dynamically or ‘to order'. Six major design tasks are described with emphasis on the software architecture for automated critical evaluation including dynamic selection and application of prediction methods and enforcement of thermodynamic consistency. The direction of future enhancements is discussed.

[1]  D. Ambrose,et al.  Vapour pressures up to their critical temperatures of normal alkanes and 1-alkanols , 1989 .

[2]  V. Diky,et al.  Vapour pressure of diethyl phthalate , 2004 .

[3]  Clive Finkelstein,et al.  Building Corporate Portals with XML , 1999 .

[4]  E. Pardillo-Fontdevila,et al.  Estimation of pure compound properties using group‐interaction contributions , 1999 .

[5]  R. Reid,et al.  The Properties of Gases and Liquids , 1977 .

[6]  H. Xiang,et al.  Corresponding-States Correlation and Prediction of Third Virial Coefficients for a Wide Range of Substances , 2003 .

[7]  S. Sastri,et al.  A new group contribution method for predicting viscosity of organic liquids , 1992 .

[8]  H. Orbey,et al.  Correlation for the third virial coefficient using Tc, Pc and ω as parameters , 1983 .

[9]  R. Gani,et al.  New group contribution method for estimating properties of pure compounds , 1994 .

[10]  Roland Span,et al.  Equations of State for Technical Applications. I. Simultaneously Optimized Functional Forms for Nonpolar and Polar Fluids , 2003 .

[11]  Wolfgang Wagner,et al.  New vapour pressure measurements for argon and nitrogen and a new method for establishing rational vapour pressure equations , 1973 .

[12]  Michael D. Frenkel,et al.  ThermoML-An XML-based approach for storage and exchange of experimental and critically evaluated thermophysical and thermochemical property data. 2. Uncertainties , 2003 .

[13]  K. Joback,et al.  ESTIMATION OF PURE-COMPONENT PROPERTIES FROM GROUP-CONTRIBUTIONS , 1987 .

[14]  Randolph C. Wilhoit,et al.  Future Directions for Data Compilations , 1999 .

[15]  Eugene S. Domalski,et al.  Estimation of the Heat Capacities of Organic Liquids as a Function of Temperature using Group Additivity. I. Hydrocarbon Compounds , 1993 .

[16]  K. E. Starling,et al.  Generalized multiparameter correlation for nonpolar and polar fluid transport properties , 1988 .

[17]  Roland Span,et al.  Equations of State for Technical Applications. II. Results for Nonpolar Fluids , 2003 .

[18]  Michael D. Frenkel,et al.  TRC SOURCE Database: A Unique Tool for Automatic Production of Data Compilations , 2001 .

[19]  Michael D. Frenkel,et al.  Window-Based Applications of TRC Databases: Structure and Internet Distribution , 2001 .

[20]  M. Frenkel,et al.  ThermoMLsAn XML-Based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data. 1. Experimental Data , 2002 .

[21]  M. Zábranský,et al.  Estimation of the Heat Capacities of Organic Liquids as a Function of Temperature Using Group Additivity: An Amendment , 2004 .

[22]  Carl L. Yaws,et al.  Chemical properties handbook : physical, thermodynamic, environmental, transport, safety, and health related properties for organic and inorganic chemicals , 1999 .

[23]  Michael D. Frenkel,et al.  Uncertainty Reporting for Experimental Thermodynamic Properties , 2005 .

[24]  R. D. Gunn,et al.  saturated liquid molar volumes. Rackett equation , 1973 .

[25]  William H. Press,et al.  Numerical recipes in C , 2002 .

[26]  W. Wagner,et al.  Equations of State for Technical Applications. III. Results for Polar Fluids , 2003 .

[27]  Michael D. Frenkel,et al.  ThermoML†An XML-Based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data. 3. Critically Evaluated Data, Predicted Data, and Equation Representation‡ , 2004 .

[28]  Robert D. Chirico,et al.  Data Quality Assurance for Thermophysical Property Databases - Applications to the TRC SOURCE Data System , 2002, J. Chem. Inf. Comput. Sci..

[29]  W. B. Whiting,et al.  Uncertainty and sensitivity analysis of thermodynamic models using equal probability sampling (EPS) , 2000 .

[30]  Robert D. Chirico,et al.  Windows-Based Guided Data Capture Software for Mass-Scale Thermophysical and Thermochemical Property Data Collection , 2003, J. Chem. Inf. Comput. Sci..

[31]  K. E. Starling,et al.  Applications of kinetic gas theories and multiparameter correlation for prediction of dilute gas viscosity and thermal conductivity , 1984 .

[32]  Michael D. Frenkel,et al.  Global communications and expert systems in thermodynamics: Connecting property measurement and chemical process design , 2005 .

[33]  I. A. Lebedev,et al.  Thermochemistry and equilibria of organic compounds , 1993 .

[34]  Wallace B. Whiting,et al.  Effects of Uncertainties in Thermodynamic Data and Models on Process Calculations , 1996 .

[35]  H. Xiang The new simple extended corresponding-states principle: vapor pressure and second virial coefficient , 2002 .