Preliminary Program subject to change
T7002 Property Estimation and Modeling for Product Design
OverviewTo 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.
Primary SponsorTopical 7: Product Design (T7)
Co-Sponsor(s)Thermodynamics and Transport Properties (01a), Systems and Process Design (10a), Process Development Division (12)

Chair

Kevin G. Joback
Molecular Knowledge Systems, Inc.
PO Box 10755
Bedford, NH 03110-0755
Phone Number: 603-472-5315
Email: kevin@molknow.com

* Membership Number 0000091629

CoChair

Rafiqul Gani
Professor
Department of Chemical Engineering
Denmark Technical University
Room # 240, Bldg. 227,
Søltoft Plads
Lyngby, 2800
Denmark
Phone Number: +45-4525 2882
Fax Number: +45-45932906
Email: rag@kt.dtu.dk
Introductory Remarks
Rigorous and Exact: the “What Not to Teach” of Property Estimation
Kenneth R. Cox, Rice University, 6100 Main Street, Houston, TX 77005-1892
Unified Physical Property Estimation Relationships-Upper
Samuel H. Yalkowsky, Collegel of Pharmacy, University of Arizona, 1703 E Mabel, Tucson, AZ 85721
Prediction of Glass Transition Temperature Using Hybrid Neural Networks
Shivani Syal, James M. Caruthers and Venkat Venkatasubramanian, Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, IN 47907
Speadmd Correlation and Prediction of Transport Properties to Facilitate Chemical Process and Product Design
J. Richard Elliott, Chemical and Biomolecular Engineering, University of Akron, Akron, OH 44325-3906, Zeynep N. Gerek, The University of Akron, Dept. of Chemical Engineering, Akron, OH 44325 and Neil H. Gray, The University of Akron, Chemical Engineering Dept., Akron, OH 44325-3906
Multiscale Property Modeling for Design of Polymer Based Products
Vipasha Soni, Department of Chemical Engineering, Denmark Technical University, Room # 247, Bldg. 227,, Søltoft Plads, Lyngby, 2800, Denmark, Jens Abildskov, Dept. of Chemical Engineering, Denmark Technical University, Room # 247, Bldg. 227,, Søltoft Plads, Lyngby, 2800, Denmark, Gunnar Jonsson, Department of Chemical Engineering, Denmark Technical University, Room # 264, Bldg. 227, Søltoft Plads, Lyngby, Denmark, Rafiqul Gani, Chemical Engineering, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark, Nikos Ch. Karayiannis, Department of Chemical Engineering, University of Patras, Laboratory of Statistical Thermodynamics and Macromolecules, Patras, Greece and Vlasis Mavrantzas, Department of Chemical Engineering, ICEHT, FORTH, Patras, Greece
A System for Thermophysical Data Analysis and Optimization
David J. Van Peursem and Francisco Braña-Mulero, Invensys/SimSci-Esscor, 26561 Rancho Parkway South, Suite 100, Lake Forest, CA 92630

Topical 7: Product Design