High throughput multiscale modeling for design of experiments, catalysts, and reactors: Application to hydrogen production from ammonia

Chemical Engineering Science

Volumn 65, Issue 1, 2010, Pages 240-246

  Prasad, V ^a   Karim, A M ^a   Ulissi, Z ^a   Zagrobelny, M ^a   Vlachos, D G ^a  

^a University of Delaware   (United States)

Author keywords

Ammonia; Catalyst optimization; Hydrogen; Membrane reactor; Multiscale simulation; Product engineering

Indexed keywords

ADSORBATE-ADSORBATE INTERACTION; AMMONIA CATALYSTS; AMMONIA DECOMPOSITION; COMPUTATIONAL DATA; FIXED BED REACTOR; HIGH THROUGHPUT; HYDROGEN MEMBRANE; INFORMATICS; INFORMATION EXTRACTION; INTERMEDIATE TEMPERATURES; MICROKINETIC MODELS; MULTI-SCALE MODELING; MULTI-SCALE SIMULATION; PARAMETER SPACES; PHYSICOCHEMICAL PHENOMENA; PROCESSING CONDITION; PRODUCT ENGINEERING;

ADSORBATES; AMMONIA; BIOREACTORS; CATALYSIS; CATALYSTS; DENSITY (OPTICAL); DESIGN OF EXPERIMENTS; DIFFRACTIVE OPTICAL ELEMENTS; GAS PRODUCERS; PRODUCT DESIGN; SENSITIVITY ANALYSIS; SIMULATORS; SURFACE STRUCTURE; THROUGHPUT;

HYDROGEN PRODUCTION;

EID: 71849120384     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2009.05.054     Document Type: Article

References (33)

1. Abashar M.E.E. Integrated catalytic membrane reactors for decomposition of ammonia. Chemical Engineering and Processing 41 5 (2002) 403-412
2. Abashar M.E.E., Al-Sughair Y.S., and Al-Mutaz I.S. Investigation of low temperature decomposition of ammonia using spatially patterned catalytic membrane reactors. Applied Catalysis A, General 236 1-2 (2002) 35-53
3. Atkinson A.C., and Donev A.N. Optimum Experimental Designs. Oxford Statistical Science Series (1992), Clarendon Press
4. Braatz R.D., Alkire R.C., Seebauer E., Rusli E., Gunawan R., Drews T.O., Li X., and He Y. Perspectives on the design and control of multiscale systems. Journal of Process Control 16 (2006) 193-204
5. Caruthers J.M., Lauterbach J.A., Thomson K.T., Venkatasubrmanian V., Snively C.M., Bhan A., Katare S., and Oskarsdottir G. Catalyst design: knowledge extraction from high throughput experimentation. Journal of Catalysis 216 1-2 (2003) 98-109
6. Chen Z.X., Grace J.R., Lim C.J., and Li A.W. Experimental studies of pure hydrogen production in a commercialized fluidized-bed membrane reactor with SMR and ATR catalysts. International Journal of Hydrogen Energy 32 13 (2007) 2359-2366
7. Chen Z.X., Po F., Grace J.R., Lim C.J., Elnashaie S., Mahecha-Botero A., Rakib M., Shirasaki Y., and Yasuda I. Sorbent-enhanced/membrane-assisted steam-methane reforming. Chemical Engineering Science 63 1 (2008) 170-182
8. Christofides P.D. Control of nonlinear distributed process systems: recent developments and challenges: perspective. A.I.Ch.E. Journal 47 3 (2001) 514-518
9. 3. Journal of Membrane Science 77 2-3 (1993) 265-282
10. Collins J.P., and Way J.D. Catalytic decomposition of ammonia in a membrane reactor. Journal of Membrane Science 96 3 (1994) 259-274
11. Cussler E.L., and Wei J. Chemical product engineering: perspective. A.I.Ch.E. Journal 49 5 (2003) 1072-1075
12. Deshmukh S.R., Mhadeshwar A.B., and Vlachos D.G. Microreactor modeling for hydrogen production from ammonia decomposition on ruthenium. Industrial Engineering and Chemical Research 43 (2004) 2986-2999
13. Dudukovic M.P. The chemical engineering paradox. Chemical Engineering News 12 (2003) 3
14. Garcia-Garcia F.R., Ma Y.H., Rodriguez-Ramos I., and Guerrero-Ruiz A. High purity hydrogen production by low temperature catalytic ammonia decomposition in a multifunctional membrane reactor. Catalysis Communications 9 3 (2008) 482-486
15. Greeley J., and Mavrikakis M. Alloy catalysts designed from first principles. Nature Materials 3 11 (2004) 810-815
16. Israni S.H., Nair B.K.R., and Harold M.P. Hydrogen generation and purification in a composite Pd hollow fiber membrane reactor: experiments and modeling. Catalysis Today 139 4 (2009) 299-311
17. Jacobsen C.J.H., Dahl S., Clausen B.S., Bahn S., Logadottir A., and Norskov J.K. Catalyst design by interpolation in the periodic table: bimetallic ammonia synthesis catalysts. Journal of the American Chemical Society 123 34 (2001) 8404-8405
18. Kaufman L., and Rousseeuw P.J. Finding Groups in Data: An Introduction to Cluster Analysis (1990), Wiley, New York
19. Linic S., Jankowiak J., and Barteau M.A. Selectivity driven design of bimetallic ethylene epoxidation catalysts from first principles. Journal of Catalysis 224 2 (2004) 489-493
20. Masel R.I. Principles of Adsorption and Reaction on Solid Surfaces (1996), Wiley, New York
21. 3 decomposition on Ru. Catalysis Letters 96 1-2 (2004) 13-22
22. 2 oxidation, water-gas shift, and preferential oxidation of CO on Rh. Journal of Catalysis 234 1 (2005) 48-63
23. Mhadeshwar A.B., and Vlachos D.G. Hierarchical multiscale mechanism development for methane partial oxidation and reforming, and for thermal decomposition of oxygenates on Rh. Journal of Physical Chemistry B 109 (2005) 16819-16835
24. Prasad V., and Vlachos D.G. Multiscale model and informatics based optimal design of experiments: application to the catalytic decomposition of ammonia on ruthenium. Industrial Engineering and Chemical Research 47 (2008) 6555-6567
25. 3 for hydrogen production. Industrial Engineering and Chemical Research 48 (2009) 5255-5265
26. Shustorovich E. Bond making and breaking on transition-metal surfaces: theoretical projections based on bond-order conservation. Surface Science Letters 176 (1986) L863-L872
27. Shustorovich E. Bond-order conservation approach to chemisorption and heterogeneous catalysis: applications and implications. Advances in Catalysis 37 (1990) 101-164
28. Shustorovich E. Metal-Surface Reaction Energetics (1991), VCH Publishers
29. Shustorovich E., and Sellers H. The UBI-QEP method: a practical theoretical approach to understanding chemistry on transition metal surfaces. Surface Science Reports 31 (1998) 1-119
30. Stewart W.E., Henson T.L., and Box G.E.P. Model discrimination and criticism with single-response data. A.I.Ch.E. Journal 42 11 (1996) 3055-3062
31. Vlachos D.G. A review of multiscale analysis: examples from systems biology, materials engineering, and other fluid-surface interacting systems. Advances in Chemical Engineering 30 (2005) 1-61 (invited)
32. Vlachos D.G., Mhadeshwar A.B., and Kaisare N. Hierarchical multiscale model-based design of experiments, catalysts, and reactors for fuel processing. Computers and Chemical Engineering 30 (2006) 1712-1724
33. 3 via the ultra permeable and highly selective Pd membranes. Journal of Membrane Science 277 1-2 (2006) 85-93