Computer-aided polymer design using group contribution plus property models

Computers and Chemical Engineering

Volumn 33, Issue 5, 2009, Pages 1004-1013

  Satyanarayana, Kavitha C ^a   Abildskov, Jens ^a   Gani, Rafiqul ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

CAMD; Group contributions plus; Polymer property; Property model

Indexed keywords

CAMD; COMPUTER-AIDED MOLECULAR DESIGNS; GROUP CONTRIBUTIONS PLUS; GROUP PARAMETERS; POLYMER DESIGNS; POLYMER PRODUCTS; POLYMER PROPERTY; POLYMER REPEAT UNITS; POLYMER STRUCTURES; PROPERTY MODEL; PROPERTY PREDICTIONS; REPEAT UNIT STRUCTURES; SYSTEMATIC FRAMEWORKS;

ORGANIC POLYMERS; PRODUCT DESIGN;

MODEL STRUCTURES;

EID: 63749096975     PISSN: 00981354     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.compchemeng.2008.09.021     Document Type: Article

References (18)

1. Ashby M.F. On the engineering properties of materials. Acta Metallurgica 37 5 (1989) 1273
2. Bicerano J. Prediction of polymer properties (2002), Marcel Dekker Inc., New York
3. Cabezas H., and Harten P.F. Designing greener solvents. Chemical Engineering 107 3 (2000) 107
4. Camarda K.V., and Maranas C.D. Optimization in polymer design using connectivity indices. Industrial & Engineering Chemistry Research 38 (1999) 1884
5. Charpentier J.C. The necessary multiscale and multidisciplinary approach for product-process innovation. DTU-KT seminar 2007. Lyngby, Denmark (2007)
6. Derringer G.C., and Markham R.L. A computer-based methodology for matching polymer structures with required properties. Journal of Applied Polymer Science 30 (1985) 4609
7. Duvedi A.P., and Achenie L.E.K. Designing environmentally safe refrigerants using mathematical programming. Chemical Engineering Science 51 (1996) 3727
8. Gani R., Harper P.M., and Hostrup M. Automatic creation of missing groups through connectivity index for pure-component property prediction. Industrial & Engineering Chemistry Research 44 (2005) 7262
9. Harper P.M., and Gani R. A multi-step and multi-level approach for computer aided molecular design. Computers & Chemical Engineering 24 2-7 (2000) 677
10. Harper P.M., Gani R., Kolar P., and Ishikawa T. Computer-aided molecular design with combined molecular modeling and group contribution. Fluid Phase Equilibria 158-160 (1999) 337
11. DTU, 2007. ICAS documentations, internal report PEC07-32, CAPEC. Lyngby, Denmark: Department of Chemical Engineering, DTU. www.capec.dtu.dk.
12. Kier B., and Hall H.L. Molecular connectivity in structure activity analysis (1986), John Wiley & Sons, New York
13. Lekishvili G. The data. In: Gasteiger J., and Engel T. (Eds). Cheminformatics (2003), Wiley-VCH 203
14. Marrero J., and Gani R. Group-contribution based estimation of pure component properties. Fluid Phase Equilibria 183-184 (2001) 183
15. MESH-Technologies, A/S 2003-2005 (Office GRID documentation). PolyInfo (a polymer database). Japan; National Institute for Material Science. https://polymer.nims.go.jp/PoLyInfo/.
16. Satyanarayana K.C., Gani R., and Abildskov J. Polymer property modeling using grid technology for design of structured products. Fluid Phase Equilibria 261 (2007) 58
17. Van Krevelen D.W. Properties of polymers (1990), Elsevier, Amsterdam
18. Venkatasubramanian V., Chan K., and Caruthers J.M. Computer-aided molecular design using genetic algorithms. Computers & Chemical Engineering 18 9 (1994) 833