Optimal computer-aided molecular design: A polymer design case study

Industrial and Engineering Chemistry Research

Volumn 35, Issue 10, 1996, Pages 3403-3414

  Maranas, Costas D ^a  

^a The Center for Nanotechnology Education and Utilization   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LINEAR PROGRAMMING; MECHANICAL PROPERTIES; MOLECULAR STRUCTURE; OPTIMIZATION; ORGANIC POLYMERS; PHYSICAL PROPERTIES; PROBLEM SOLVING; THERMODYNAMIC PROPERTIES;

COMPUTATIONAL EFFICIENCY; MIXED INTEGER LINEAR PROBLEM; MOLECULAR PRODUCT; OPTIMAL COMPUTER AIDED MOLECULAR DESIGN;

COMPUTER AIDED DESIGN;

EID: 0030258068     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie960096z     Document Type: Article

References (46)

1. Allcock, H. R. Rational Design and Synthesis of New Polymeric Materials. Science 1992, 255 (5048), 1106.
2. Babonneau, F. Molecular Design of Advanced Ceramics. EURO-MAT 93: 3rd European Conference on Advanced Materials and Processes, Paris, France, 1993.
3. Blackletter, D. Computer-Aided Plastic Selection. Mater. Eng. 1988, 34.
4. Bolis, G.; DiPace, L.; Fabrocini, F. A machine learning tool for computer aided molecular design. Third International Conference on Tools for Artificial Intelligence, San Jose, CA, 1991.
5. Brignole, E. A.; Bottini, S.; Gani, R. Strategy for the Design and Selection of Solvents for Separation Processes. Fluid Phase Equilib. 1986, 29, 125.
6. Brooke, A.; Kendrick, D.; Meeraus, A. GAMS: A User's Guide; Scientific Press: Palo Alto, CA, 1988.
7. Dare-Edwards, M. P. Novel Family of Traction Fluids Deriving from Molecular Design. J. Synth. Lubr. 1991, 8 (3), 197.
8. Derringer, G. C.; Markham, R. L. A Computer-Based Methodology for Matching Polymer Structures with Required Properties. J. Appl. Polym. Sci. 1985, 30, 4609.
9. Dobrowolski, J. A. Usual and unusual applications of optical thin films; Springer-Verlag, New York, 1994.
10. Duvedi, A. P.; Achenie, L. E. K. A MINLP model for the design of refrigerant mixtures. Annual Meeting of Chemical Engineers, Miami, FL, 1995.
11. Epstein, L. I. Design of Optical Filters. J. Opt. Soc. Am. 1952, 42, 806.
12. Floudas, C. A. Nonlinear and Mixed-Integer Optimization; Oxford University Press: New York, 1995.
13. Franklin, J. L. Prediction of heat and free energies of organic compounds. Ind. Eng. Chem. 1949, 41 (51), 1070.
14. Gani, R.; Fredenslund, A. Computer-Aided Molecular and Mixture Design with Specified Property Constraints. Fluid Phase Equilib. 1993, 82, 39.
15. Gani, R.; Tzouvaras, N.; Rasmussen, P.; Fredenslund, A. A. Prediction of Gas Solubility and Vapor-Liquid Equilibria by Group Contribution. Fluid Phase Equilib. 1989, 47 (2), 133.
16. Gani, R.; Nielsen, B.; Fredenslund, A. A Group Contribution Approach to Computer-Aided Molecular Design. AIChE J. 1991, 37 (9), 1318.
17. Giannelis, E. P. Molecular Engineering of Ceramics. Chemical Approaches to the Design of Materials. Eng.: Cornell Q. 1989, 23 (2), 15.
18. Glover, F. Improved Linear Integer Programming Formulations of Nonlinear Integer Problems. Manage. Sci. 1975, 22 (4), 455.
19. Gordeeva, E. V.; Molcharova, M. S.; Zefirov, N. S. General Methodology and Computer Program for the Exhaustive Restoring of Chemical Structures by Molecular Connectivity Indices. Solution of the Inverse Problem in QSAP/QSPR. Tetrahedron Comput. Methodol. 1990, 3, 389.
20. Halpin, J. C. Evolution of design and material criteria for polymeric structures. Compos. Struct. 1994, 27 (1), 3.
21. Horvath, A. L. Molecular Design; Elsevier Science Publishers B. V.: Amsterdam, The Netherlands, 1992.
22. Ichiro, M. Molecular Design of Lubricants. J. Jpn. Soc. Tribol. 1991, 36 (4), 280.
23. Joback, K. G. A Unified Approach to Physical Property Estimation Using Multivariate Statistical Techniques. M.S. Thesis, MIT, Cambridge, MA, 1984.
24. Joback, K. G. Designing Molecules Possessing Desired Physical Properties. Ph.D. Thesis, MIT, Cambridge, MA, 1989.
25. Joback, K. G.; Reid, R. C. Estimation of pure-component properties from group contributions. Chem. Eng. Commun. 1987, 57, 233.
26. Joback, K. G.; Stephanopoulos, G. Designing Molecules Possessing Desired Physical Property Values. FOCAPD '89; Snowmass, CO, 1989; p 363.
27. Judas, D.; Germain, Y.; Biver, C.; Girault, S.; Taupin, C. Polymer design for high-performance materials. Liquid-crystal polymers. Nature 1991, 350 (6319), 28.
28. Kier, L. B.; Lowell, H. H.; Frazer, J. F. Design of Molecules from Quantitative Structure-Activity Relationship Models. 1. Information Transfer between Path and Vertex Degree Counts. J. Chem. Inf. Comput. Sci. 1993, 33, 142.
29. Kopko, W. L. Beyond CFCs. Extending the search for new refrigerants. Int. J. Refrig. 1990, 13 (2), 79.
30. Liebman, J.; Lasdon, L.; Schrage, L.; Waren, A. Modeling and Optimization with GINO; The Scientific Press: Palo Alto, CA, 1986.
31. Maranas, C. D. Optimal Molecular Design Under Property Prediction Uncertainty. 1996, submitted to AICHE J.
32. Mehrotra, R. C. Molecular Design of Advanced Ceramic Materials. Materials Research Society Spring Meeting, San Francisco, CA, 1992.
33. Nagasaka, K.; Wada, H.; Yoshimitsu, H.; Yasuda, H.; Yamanouchi, T. Expert System for Polymer Design. AIChE Annual Meeting 39e, Chicago, IL, 1990.
34. Naser, S. F.; Fournier, R. L. A System for the Design of an Optimum Liquid-Liquid Extradant Molecule. Comput. Chem. Eng. 1991, 15 (6), 397.
35. Nielsen, B.; Gani, R. Computer-Aided Molecular Design By Group Contribution. European Symposium on Computer Applications in Chemical Engineering, The Hague, The Netherlands, 1990.
36. Odele, O.; Macchietto, S. Computer Aided Molecular Design: A Novel Method for Optimal Solvent Selection. Fluid Phase Equilib. 1993, 82, 47.
37. Odele, O.; Macchietto, S.; Omatsone, O. Design of Optimal Solvents for Liquid-Liquid Extraction and Gas Absorption Processes. Trans. IChemE 1990, 68, 429.
38. Stephanopoulos, G.; Townsend, D. W. Synthesis in Process Development. Chem. Eng. Res. Dev. 1986, 64, 160.
39. Thelen, A. Design of Optical Interference Coatings; McGraw-Hill: New York, 1989.
40. Vaidyanathan, R.; El-Halwagi, M. Computer-aided design of high performance polymers. J. Elastomers Plast. 1994, 26 (3), 277.
41. Vaidyanathan, R.; El-Halwagi, M. Computer Aided Synthesis of Polymers and Blends with Target Properties. Ind. Eng. Chem. Res. 1996, 35 (2), 627.
42. van Krevelen, D. W. Properties of Polymers, 2nd ed.; Elsevier: Amsterdam, The Netherlands, 1976.
43. van Krevelen, D. W. Properties of Polymers: their correlation with chemical structure; their numerical estimation and prediction from additive group contributions, 3rd ed.; Elsevier: Amsterdam, The Netherlands, 1990.
44. Venkatasubramanian, V.; Chan, K.; Caruthers, J. M. Computer-Aided Molecular Design using Genetic Algorithms. Comput. Chem. Eng. 1994a, 18 (9), 833.
45. Venkatasubramanian, V.; Chan, K.; Caruthers, J. M. On the Performance of Genetic Search for Large-Scale Molecular Design. PSE '94, Korea, 1994b; p 1001.
46. Venkatasubramanian, V.; Chan, K.; Caruthers, J. M. Evolutionary Design of Molecules with Desired Properties Using the Genetic Algorithm. J. Chem. Inf. Comput. Sci. 1995, 35, 188.