Novel Sampling Approach to Optimal Molecular Design Under Uncertainty

AIChE Journal

Volumn 47, Issue 3, 2001, Pages 609-628

  Tayal, Manish C ^a   Diwekar, Urmila M ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER AIDED ANALYSIS; NONLINEAR SYSTEMS; OPTIMIZATION; RANDOM PROCESSES; SAMPLING; SENSITIVITY ANALYSIS; UNCERTAIN SYSTEMS;

COMPUTATIONAL EFFICIENCY;

MOLECULAR STRUCTURE;

POLYMER;

OPTIMIZATION; PREDICTION MODEL;

ACCURACY; ADDITION REACTION; ANALYSIS; ARTICLE; CALCULATION; COMPUTER MODEL; DATA ANALYSIS; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; MOLECULAR MODEL; NONLINEAR SYSTEM; PREDICTION AND FORECASTING; REACTION OPTIMIZATION; SAMPLING; STOCHASTIC MODEL;

EID: 0001252267     PISSN: 00011541     EISSN: None     Source Type: Journal    
DOI: 10.1002/aic.690470311     Document Type: Article

References (24)

1. Billingsley, P., Probability and Measure, 3rd ed., Wiley, New York (1995).
2. Breiman, L., Probability, Addison-Wesley, Reading, MA, p. 84 (1968).
3. Birge, J. R., "Stochastic Programming Computation and Applications," INFORMS J. of Comput., 9, 111 (1997).
4. Chaudhuri, P. D., and U. M. Diwekar, "Process Synthesis Under Uncertainty: A Penalty Function Approach," AIChE J., 42, 742 (1996).
5. Chaudhuri, P. D., and U. M. Diwekar, "Synthesis Approach to the Determination of Optimal Waste Blends under Uncertainty," AIChE J., 45, 1671 (1999).
6. Charnes, A., and W. W. Cooper, "Chance Constrained Programming," Management Sci., 6, 73 (1959).
7. Derringer, G. C., and R. L. Markham, "A Computer-Based Methodology for Matching Polymer Structures with Required Properties," J. Appl. Poly, Sci., 30, 4609 (1985).
8. Diwekar, U. M., and J. R. Kalagnanam, "Efficient Sampling Technique for Optimization Under Uncertainty," AIChE J., 43, 440 (1997).
9. Duvedi, A., and L. E. K. Achenie, "On the Design of Environmentally Benign Refrigerant Mixtures: A Mathematical Programming Approach," Comput. Chem. Eng., 21, 915 (1997).
10. Friedler, F., L. T. Fan, L. Kalotai, and A. Dallos, "A Combinatorial Approach for Generating Candidate Molecules with Desired Properties on Group Contribution," Comput. Chem. Eng., 22, 809 (1998).
11. Gani, R., B. Nielsen, and A. Fredenslund, "A Group Contribution Approach to Computer Aided Molecular Design," AIChE J., 37, 1318 (1991).
12. Joback, K. G., Designing Molecules Possessing Desired Physical Properties, PhD Diss., MIT, Cambridge, MA (1989).
13. Joback, K. G., and G. Stephanopoulos, "Searching Spaces of Discrete Solutions: The Design of Molecules Possessing Desired Physical Properties," Adv. Chem. Eng., 21, 257 (1995).
14. Kottegoda, N. T., and R. Rosso, Probability, Statistics, and Reliability for Civil and Environmental Engineers, McGraw-Hill, New York (1997).
15. Maranas, C. D., "Optimal Molecular Design Under Property Prediction Uncertainty," AIChE J., 43, 1250 (1997).
16. Maranas, C. D., "Optimal Computer-Aided Molecular Design: A Polymer Design Case Study," Ind. Eng. Chem. Res., 35, 3403 (1996).
17. Mavrovouniotis, M. L., "Product and Process Design with Molecular-Level Knowledge," Proc. Int. Conf. on Intelligent Systems in Process Engineering, AIChE Symp. Series, J. F. Davis, G. Stephanopoulos, and V. Venkatasubramanian, eds., AIChE, New York (1996).
18. Morgan, G. M., and M. Henrion, Uncertainty: A Guide to Dealing with Uncertainty in Quantitative Risk and Policy Analysis, Cambridge Univ. Press, Cambridge (1990).
19. Painton, L., and U. M. Diwekar, "Stochastic Annealing for Synthesis Under Uncertainty," Eur. J. of Oper. Res., 83, 489 (1995).
20. Sudjianto, A., L. Juneja, H. Agarwal, and M. Vora, "Computer Aided Reliability and Robustness Assessment," Proc. Int. Conf. on Quality and Reliability, Vol. 2, The Hong Kong Polytechnic University, Hong Kong, p. 277 (Sept. 1-3, 1997).
21. Van Krevelen, D. W., Properties of Polymers, 2nd ed., Elsevier, Amsterdam (1976).
22. 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 (1990).
23. Vaidyanathan, R., and M. El-Halwagi, "Computer-Aided Synthesis of Polymers and Blends with Target Properties," Ind. Eng. Chem. Res., 35, 627 (1996).
24. Venkatasubramanian, V., K. Chan, and J. M. Caruthers, "Computer-Aided Molecular Design Using Genetic Algorithms," Comput. Chem. Eng., 18, 833 (1994).