Discovery of transport and reaction properties in distributed systems

AIChE Journal

Volumn 53, Issue 2, 2007, Pages 381-396

  Zhang, Libin ^a   Kulkarni, Kedar ^a   Somayaji, Mahadeva Bharath R ^a   Xenos, Michalis ^a   Linninger, Andreas A ^a  

^a UNIVERSITY OF ILLINOIS AT CHICAGO   (United States)

Author keywords

Finite volume method; Generalized curvilinear transformation; Inexact trust region method; Problem inversion

Indexed keywords

GENERALIZED CURVILINEAR TRANSFORMATION; INEXACT TRUST REGION METHOD; PROBLEM INVERSION;

COMPUTATIONAL FLUID DYNAMICS; FINITE VOLUME METHOD; INVERSE PROBLEMS; MATHEMATICAL PROGRAMMING; REACTION KINETICS; TRANSPORT PROPERTIES;

METABOLISM;

COMPUTATIONAL FLUID DYNAMICS; FINITE VOLUME METHOD; INVERSE PROBLEMS; MATHEMATICAL PROGRAMMING; METABOLISM; REACTION KINETICS; TRANSPORT PROPERTIES;

EID: 33846860830     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.11018     Document Type: Article

References (55)

1. Hwang JY, Park C, Huang M, Anderson T. Numerical procedure to extract physical properties from Raman scattering data in a flow reactor. J of the Electrochem Soc. 2005;152:C334.
2. Akcelika V, Birosb G, Ghattasa O, Longc KR, Waanders BB. A variational finite element method for source inversion for convective-diffusive transport. Finite Elements in Analysis and Design. 2003;39:683.
3. Biegler L, Ghattas O, Heinkenschloss M, Waanders BB. Large-scale PDE-constrained optimization, Lecture notes in computational science and engineering. New York: Springer-Verlag; Vol. 30:2003.
4. Hakami A, Odman MT, Russell AG. High-order, direct sensitivity analysis of multidimensional air quality models. Environ Sci Technol. 2003; 37:2442.
5. Le Dimet FX, Navon IM, Daescu DN. Second-order information in data assimilation. Monthly Weather Review. 2002;130:629.
6. Ozisik MN, Orlande HRB, Inverse heat transfer. New York: Taylor and Francis; 2000.
7. Biros G, Ghattas O. Inexactness issues in the Lagrange-Newton-Krylov- Schur method. In: Biegler L, Ghattas O, Heinkenschloss M. Waanders BB. Large-scale PDE constrained optimization. Lecture notes in computational science and engineering. New York: Springer-Verlag; 2003.
8. Biros G, Ghattas O. Parallel Lagrange-Newton-Krylov-Schur methods for PDE-constrained optimization. Part I: The Krylov-Schur solver. SIAM J on Scientific Comp. 2005;27:687.
9. Biros G, Ghattas O. Parallel Lagrange-Newton-Krylov-Schur methods for PDE-constrained optimization. Part II: The Lagrange-Newton solver, and its application to optimal control of steady viscous flows. SIAM J on Scientific Comp. 2005;27:714.
10. Borggaard J, Burns J. A PDE sensitivity equation method for optimal aerodynamic design. J of Comp Phys. 1997;136:366.
11. Roy R, Sevick-Muraca EM. Truncated Newton's optimization scheme for absorption and fluorescence optical tomography: Part I theory and formulation. Optics Express. 1999;4:353.
12. Date AW. Introduction to computational fluid dynamics. New York: Cambridge University Press; 2005.
13. Patankar SV. Numerical heat transfer and fluid flow. Washington: Hemisphere Publishing Corporation; 1980.
14. Fletcher C. Computational techniques for fluid dynamic (Vol. I & II). New York: Springer-Verlag; 1991.
15. Linninger AA, Somayaji RMB, Xenos M, Kondapalli S, Zhu DC, Penn R. Drug delivery into the human brain", Proceeding of Foundations of Systems Biology and Engineering. Corwin Pavilion, Univ. of California Santa Barbara Campus; 2005:163.
16. Khinast JG. Impact of 2-D bubble dynamics on the selectivity of fast gas-liquid reactions. AIChE J. 2001;47:2304.
17. Saltelli A, Chan K, Scott M. Sensitivity analysis. New York: John Wiley & Sons; 2000.
18. Li S, Petzold LR. Software and algorithms for sensitivity analysis of large-scale differential algebraic systems. J Comp Appl Math. 2000;125:131.
19. Lei JR, Kramer MA. Sensitivity analysis of systems of differential and algebraic equations. Comput Chem Eng. 1985;9:93.
20. Frenklach M, Wang H, Rabinowitz MJ. Optimization and analysis of large chemical kinetic mechanisms using the solution mapping method: Combustion of methane. Prog Energy Combust Sci. 1992;18:47.
21. Caracotsios M, Stewart WE. Sensitivity analysis of initial value problems with mixed ODEs and algebraic equations. Comput Chem Eng. 1985;9:359.
22. Barrett R, Berry M, Chan TF, Demmel J, Donato J, dongarra J, Eijkhout V, Pozo R, Romine C, van der Vorst H. Templates for the solution of linear systems: Building blocks for iterative methods. SIAM Press; 1994.
23. Ozyurt DB, Barton PI. Large-scale dynamic optimization using the directional second-order adjoint method. Ind Eng Chem Res. 2005;44: 1804.
24. Tang W, Zhang L, Linninger AA, Tranter R, Brezinsky K. Solving kinetic inversion problems via a physically bounded Gauss-Newton (PGN) method. Ind Eng Chem Res. 2005;44:3626.
25. Arora N, Biegler LT. Pararheter estimation for a polymerization reactor model with a composite-step trust-region NLP algorithm. Ind Eng Chem Res. 2004;43:3616.
26. Arora N, Biegler LT. A trust region SQP algorithm for equality constrained parameter estimation with simple parameter bounds. Comput Optim Appl. 2004;28:51.
27. Kameswaran S, Biegler LT, Staus GH. Dynamic optimization for the core-flooding problem in reservoir engineering. Comput Chem Eng. 2005; 29:1787.
28. Carter RG. On the global convergence of trust region algorithms using inexact gradient information. SIAM J Numer Anal. 1991;28:251.
29. Heinkenschloss M, Vicente LN. Analysis of inexact trust-region SQP algorithms. SIAM J Optim. 2001;12:283.
30. Conn AR, Gould NIM, Toint PL. Trust region methods. Philadelphia: SIAM; 2000.
31. Dennis JE, Schnabel RB. Numerical methods for unconstrained optimization and nonlinear equations. Philadelphia: SIAM; 1996.
32. Gjedde A, Reith J, Dyve S, Le'gerG C, Guttman M, Diksic M, Evans A, Kuwabara H. Dopa decarboxylase activity of the living human brain. Proc Natl Acad Sci USA. 1991;88:2721.
33. Bielenberg PA, Prenger FC, Veirs DK, Jones GF. Effects of pressure on thermal transport in plutonium dioxide powder. AIChE Annual meeting; 2004.
34. Hensel S. Thermal analysis of the 9975 package as a plutonium storage container. Westinghouse Savannah River Company Report. WSRC-TR-98- 00203;1998.
35. Knight TD, Steinke RG. Thermal analysis of plutonium materials in British Nuclear Fuels, Ltd., containers, Los Alamos National Laboratory Report. LA-UR-97-1866; 1997.
36. Xu M, Abdou MA, Raffray AR. Thermal conductivity of a beryllium gas packed bed. Fusion Eng and Design. 1995;27:240.
37. Donaldson JR, Schnabel RB. Computational experience with confidence region and confidence interval for nonlinear least squares. Technometrics. 1987;29:67.
38. Kulkarni K, Zhang L, Linninger AA. Model and parameter uncertainty in distributed systems. Ind Eng Chem Res. 2006;45:7832.
39. Bard Y. Nonlinear parameter estimation. New York: Academic Press; 1974.
40. Fogler HS. Elements of chemical reaction engineering. 3rd ed. New Jersey: Prentice-Hall Inc. 1999.
41. Pita J, Balakotaiah V, Luss D. Thermoflow multiplicity in a packed-bed reactor: condition and cooling effects. AIChE J. 1989; 35:373.
42. Villadsen JV, Michelsen ML. Solution of differential equations by polynomial approximation. New York: Prentice-Hall; 1978.
43. Zhang L, Linninger AA. Towards computer-aided separation synthesis. AIChE J. 2006;52:1392.
44. More JJ, Sorenson DC, Garbow BS, Hillstrom KE. The MINPACK project. In: Wayne RC. Sources and Development of Mathematical Software. 1984:88.
45. Itle GC, Salinger AG, Pawlowski RP, Shadid JN, Biegler LT. A tailored optimization strategy for PDE-based design: application to a CVD reactor. Comput Chem Eng. 2004;28:291.
46. Schmid C, Biegler LT. Quadratic programming algorithms for reduced hessian SQP. Comp Chem Eng. 1994;18:817.
47. Kunisch K, Sachs EW. Reduced SQP methods for parameter identification problems. SIAM J Numerical Analysis. 1992;29:1793-1820.
48. Guay M, Mclean DD. Optimization and sensitivity analysis for multi-reponse parameter estimation in systems of ordinary differential equations. Comput Chem Eng. 1995;19:1271.
49. Lucia A, Fang Y. Multivariable terrain methods. AIChE J. 2003;49: 2553.
50. Papamichail I, Adjiman CS. Global optimization of dynamic systems. Comput Chem Eng. 2004;28:403.
51. Esposito WR, Floudas CA, Global optimization for the parameter estimation of differential-algebraic systems. Ind Eng Chem Res. 2000; 39:1291.
52. Esposito WR, Floudas CA. Parameter estimation in nonlinear algebraic models via global optimization. Comput Chem Eng. 2002;22: 213
53. Kawajiri Y, Biegler LT. Optimization strategies for simulated moving bed and powerfeed processes. AIChE J. 2006;52:1343.
54. Kearfott RB. Rigorous global search: Continuous problems. Dordrecht, Netherlands: Kluwer Academic Publishers; 1996.
55. Sahinidis V. BARON: A general purpose global optimization software package. J Glob Optim. 1996:8:201.