Design of flexible reduced kinetic mechanisms

AIChE Journal

Volumn 47, Issue 11, 2001, Pages 2461-2473

  Sirdeshpande, Avinash R ^a   Ierapetritou, Marianthi G ^a   Androulakis, Ioannis P ^b  

^a RUTGERS UNIVERSITY   (United States)

^b EXXONMOBIL UPSTREAM RESEARCH COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTORS; COMPUTATIONAL COMPLEXITY; INVERSE PROBLEMS;

REDUCED KINETIC MECHANISMS;

REACTION KINETICS;

DESIGN; KINETICS;

ANALYTIC METHOD; ARTICLE; CHEMISTRY; KINETICS; MOLECULAR MODEL; PREDICTION; QUANTITATIVE ANALYSIS; REDUCTION; SAMPLING;

EID: 0035510058     PISSN: 00011541     EISSN: None     Source Type: Journal    
DOI: 10.1002/aic.690471110     Document Type: Article

References (24)

1. Adjiman, C. S., I. P. Androulakis, and C. A. Floudas, "Global Optimization of MINLP Problems," AIChE J., 46, 1769 (2000).
2. Androulakis, I. P., "Kinetic Mechanism Reduction Based on an Integer Programming Approach," AIChE J., 46, 361 (2000).
3. Barber, C. B., D. P. Dobkin, and H. Huhdanpaa, "The Quickhull Algorithm for Convex Hulls," ACM Trans. Math. Soft., 22, 469 (1996).
4. Berg M., M. van Kreveld, M. Overmars, and O. Schwarzkopf, Computational Geometry. Algorithms and Applications, Springer-Verlag, Berlin (1997).
5. Biegler, L. T., I. E. Grossmann, and A. W. Westerberg, Systematic Methods of Chemical Process Design, Prentice Hall, Saddle River, NJ (1997).
6. Edwards, K., and T. F. Edgar, "Reaction Set Simplification Using Variable Selection Techniques," Chem. Eng. Sci., 55, 551 (2000).
7. Floudas, C. A., Nonlinear and Mixed-Integer Optimization, Oxford University Press, New York (1995).
8. Gill, P. E., W. Murray, M. A. Saunders, and M. H. Wright, "User's Guide for NPSOL (Version 4.0): A Fortran Package for Nonlinear Programming," Tech. Reps. SOL 86-2, 1986, Systems Optimization Laboratory, Dept. of Operations Research, Stanford University, Stanford, CA (1986).
9. Griffiths, J. F., "Reduced Kinetic Models and Their Application to Practical Combustion Systems," Prog. Energy Combust. Sci., 21, 25 (1995).
10. Grossmann, I. E., and C. A. Floudas, "Active Constraint Strategy for Flexibility Analysis in Chemical Processes," Comput. Chem. Eng., 11, 319 (1987).
11. Halemane, K. P., and I. E. Grossmann, "Optimal Process Design Under Uncertainty," AIChE J., 29, 425 (1983).
12. Hindmarsh, A. C., "ODEPACK, A Systematized Collection of ODE Solvers," Numer. Methods Sci. Comput., 55 (1983).
13. Ierapetritou, M. G., and I. P. Androulakis, "Uncertainty Considerations in the Reduction of Chemical Reaction Mechanisms," Int. Symp. on Foundations of Computer-Aided Process Design, Brickenridge, CO (1999).
14. Ierapetritou, M. G., "A New Approach for Quantifying Process Feasibility: Convex and 1-Dimensional Quasi-Convex Regions," AIChE J., 47, 6, 1407 (2001).
15. Kee, R. J., F. M. Rupley, E. Meeks, and J. A. Miller, "Chemkin-III: A Fortran Chemical Kinetics Package for the Analysis of Gas-Phase Chemical and Plasma Kinetics," Sandia Report, SAND96-8216, Sandia Laboratories, (1996).
16. Lam, S. H., and D. A. Goussis, "The CSP Method for Simplifying Chemical Kinetics," Int. J. Chem. Kinet., 26, 461 (1994).
17. Mass, U., and S. B. Pope, "Simplifying Chemical Kinetics: Intrinsic Low-Dimensional Manifolds in Composition Space," Combust. Flame, 88, 239 (1992).
18. Pan, W. W., M. A. Tatang, G. J. McRae, and R. G. Prinn, "Uncertainty Analysis of Direct Radiative Forcing by Anthropogenic Sulfate Aerosols," J. Geoph. Res.-Atm., 102(D18), 21915 (1997).
19. Peters, N., and F. A. Williams, "The Asymptotic Structure of Methane-Air Flames," Combust. Flame, 68, 185 (1987).
20. Petzold, L., and W. Zu, "Model Reduction for Chemical Kinetics: An Optimization Approach," AIChE J., 45, 869 (1999).
21. Swaney, R. E., and I. E. Grossmann, "An Index for Operational Flexibility in Chemical Process Design: 1. Formulation and Theory," AIChE J., 31, 621 (1985a).
22. Swaney, R. E., and I. E. Grossmann, "An Index for Operational Flexibility in Chemical Process Design: 2. Computational Algorithms," AIChE J., 31, 631 (1985b).
23. Tomlin, A. S., T. Turanyi, and M. J. Pilling, "Mathematical Methods for the Construction, Investigation and Reduction of Combustion Mechanisms," Low-Temperature Combustion and Autoignition, M. J. Pilling, ed., Chemical Kinetics, Vol. 35 (1997).
24. Zhou, J. L., A. L. Tits, and C. T. Lawrence, "User's Guide for FFSQP Version 3.7: A Fortran Code for Solving Constrained Nonlinear (Minimax) Optimization Problems, Generating Iterates Satisfying All Inequality and Linear Constraints," Electrical Engineering Dept. and Institute for Systems Research, University of Maryland, College Park (1998).