Molecular Design of Solvents: An Efficient Search Algorithm for Branched Molecules

Industrial and Engineering Chemistry Research

Volumn 43, Issue 3, 2004, Pages 784-790

  Cismondi, M ^a   Brignole, E A ^a  

^a PLAPIQUI UNS CONICET   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER AIDED ANALYSIS; PRODUCT DESIGN; SYNTHESIS (CHEMICAL);

MOLECULAR DESIGN;

SOLVENTS;

SOLVENT;

MOLECULAR STRUCTURE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; COMPUTER AIDED DESIGN; DRUG DESIGN; FEASIBILITY STUDY; MOLECULAR STABILITY; PHYSICAL PARAMETERS; SYNTHESIS;

EID: 1642539061     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie0340140     Document Type: Article

References (25)

1. Stephanopoulus, G.; Townsend, D. Synthesis in Process Development. Chem. Eng. Res. Des. 1986, 64, 160.
2. Joback, K. G.; Stephanopoulos, G. Designing molecules possessing desired physical property values. Proceedings of FOCAPD'89, Snowmass, CO, 1989.
3. Gani, R.; Brignole, E. A. Molecular Design of Solvents for Liquid Extraction Based on UNIFAC. Fluid Phase Equilib. 1983, 13, 331.
4. Pretel, E. J.; Araya López, P.; Bottini, S. B.; Brignole, E. A. Computer-aided molecular design of solvents for separation processes. AIChE J. 1994, 40, 1349.
5. Cismondi, M.; Brignole, E. A. ECOFAC-Computer aided solvent design and evaluation in environmental problems, based on group contribution methods with association. In Proceedings of the 11th European Symposium on Computer Aided Process Engineering, Denmark, May 2001; Gani, R., Jorgensen, S. B., Eds.; Elsevier: New York, 2001; ISBN 0-444-50709-4, pp 375-380.
6. Brignole, E. A.; Bottini, S.; Gani, R. A strategy for the design and selection of solvents for separation processes. Fluid Phase Equilib. 1986, 29, 125.
7. Odele, O.; Machietto, S. Computer aided molecular design: a novel method for optimal solvent selection. Fluid Phase Equilib. 1993, 82, 47.
8. Venkatasubramanian, V.; Chan, K.; Carutheres, J. M. Computer aided molecular design using genetic algorithm. Comput. Chem. Eng. 1994, 18, 833.
9. Churi, N.; Achenie, L. E. K. Novel mathematical programming model for computer-aided molecular design. Ind. Eng. Chem. Res. 1996, 35, 3788.
10. Gani, R.; Nielsen, B.; Fredenslund, Aa. A group contribution approach to computer-aided molecular design. AIChE J. 1991, 37, 1318.
11. Markoulaki, E. C.; Kokossis, A. C.; Batzias, F. A. Novel chemicals for clean and efficient processes using stochastic optimization. Comput. Chem. Eng. 2000, 24, 705.
12. Achenie, L. E. K., Gani, R., Ventakatasubramanian, V., Eds. Computer Aided Molecular Design: Theory and Practice; Elsevier Publishers: New York, 2003.
13. Sahinidis, N. V.; Tawarmalani, M.; Yu, M. Design of alternative refrigerants via global optimization. AIChE J. 2003, 49, 1761.
14. Fredenslund, Aa.; Gmehling, J.; Rasmussen, P. Vapor liquid equilibria using UNIFAC; Elsevier Scientific: Amsterdam, The Netherlands, 1977.
15. Fredenslund, Aa.; Sorensen, J. Group Contribution Methods. In Models for Thermodynamic and Phase Equilibria Calculations; Sandler, S. I., Ed.; Marcel Dekker: New York, 1994; Chapter 4.
16. Skjold-Jorgensen, S. Group contribution equation of state (GC-EOS): A predictive method for phase equilibrium computations over wide ranges of temperature and pressure up to 30 MPa. Ind. Eng. Chem. Res. 1988, 27, 110.
17. Gros, H. P.; Bottini, S.; Brignole, E. A. A group contribution equation of state for associating mixtures. Fluid Phase Equilib. 1996, 116, 537.
18. Espinosa, S.; Foco, G.; Bermúdez, A.; Fornari, T. Revision and extension of the group contribution equation of state to new solvent groups and higher molecular weight alkanes. Fluid Phase Equilib. 2000, 172, 129.
19. Pöling, B. E.; Prausnitz, J. M.; O'Connell, J. P. The properties of gases and liquids, 5th ed.; McGraw Hill Inc.: New York, 2000.
20. Pretel, E.; Lopez, P.; Mengarelli, A.; Brignole, E. Prediction of physical properties for molecular design of solvents. Lat. Am. Appl. Res. 1992, 22, 187.
21. Cismondi, M.; Díaz, M. S.; Espinosa, S.; Brignole, E. A. Molecular solvent design and near critical solvent optimization with ECOFAC. Lat. Am. Appl. Res. 2003, 33, 269.
22. Magnussen, T.; Rasmussen, P.; Fredenslund, Aa. UNIFAC parameter table for prediction of liquid-liquid equilibria. Ind. Eng. Chem., Process Des. Dev. 1981, 20, 331.
23. Hansen, H. K.; Rasmussen, P.; Fredenslund, Aa.; Schiller, M.; Gmehling, J. Vapor-liquid equilibria by UNIFAC group contribution. 5. Revision and extension. Ind. Eng. Chem. Res. 1991, 30, 2352.
24. Bastos, J. C.; Soares, M. E.; Medina, A. G. Infinite dilution activity coefficient prediction by UNIFAC group contribution. Ind. Eng. Chem. Res. 1988, 27, 1269.
25. Maranas, C. D. Optimal computer-aided molecular design: a polymer design case study. Ind. Eng. Chem. Res. 1996, 35, 3403.