Tuesday, November 14, 2006: 3:15 PM-5:45 PM
California Room (Hilton San Francisco)
#304 - Property Estimation and Modeling for Product Design (T7002)
To be commercially successful, chemical products must be designed to possess a wide range of physical properties. These properties range from performance properties such as the solvency of solvents, the enthalpy of vaporization of refrigerants and the rheology of foods to safety and environmental properties such as the flash points of adhesives, the biodegradability of antifreeze and the aquatic toxicity of detergents. Determining these properties for the large number of candidates typically examined during a product design is a challenging problem. Because experimental determination is expensive and time consuming and thus seldom justified at an early development stage, physical property estimation techniques are commonly used to evaluate and screen proposed products. We welcome presentations on the use of physical property estimation techniques in the field of chemical product design. While all relevant papers are welcome we are particularly interested in discussions on the estimation and correlation of properties for products containing complex mixtures, complex molecules or multiple phases. The emphasis should be on novel methods or novel applications of existing methods for predicting (even with low accuracy) product behavior.
Chair:Kevin G. Joback
CoChair:Rafiqul Gani
3:15 PMIntroductory Remarks
3:17 PMRigorous and Exact: the “What Not to Teach” of Property Estimation
Kenneth R. Cox
3:40 PMUnified Physical Property Estimation Relationships-Upper
Samuel H. Yalkowsky
4:05 PMPrediction of Glass Transition Temperature Using Hybrid Neural Networks
Shivani Syal, James M. Caruthers, Venkat Venkatasubramanian
4:30 PMSpeadmd Correlation and Prediction of Transport Properties to Facilitate Chemical Process and Product Design
J. Richard Elliott, Zeynep N. Gerek, Neil H. Gray
4:55 PMMultiscale Property Modeling for Design of Polymer Based Products
Vipasha Soni, Jens Abildskov, Gunnar Jonsson, Rafiqul Gani, Nikos Ch. Karayiannis, Vlasis Mavrantzas
5:20 PMA System for Thermophysical Data Analysis and Optimization
David J. Van Peursem, Francisco Braña-Mulero

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