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Balance between model detail and experimental information in steam methane reforming over a Ni/MgO-SiO2 catalyst

Brigitte Devocht, Joris Thybaut (UGent) , Naoki Kageyama, Kenneth Toch (UGent) , Shigeo Ted Oyama and Guy Marin (UGent)
(2019) AICHE JOURNAL. 65(4). p.1222-1233
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Abstract
The optimization and full understanding of chemical reactions is aided by the construction of an adequate kinetic model. The development of such a kinetic model remains a challenging task. To tackle this challenge in the most efficient way, an iterative, systematic methodology, originally demonstrated for n-hexane hydroisomerization, is now extended aiming at finding the balance between the envisaged model detail and available information, often originating from time-consuming and expensive experiments. Steam methane reforming on the Ni/MgO-SiO2 case study is used for this purpose, that is, the construction of a kinetic model that embeds a maximum amount of information contained in the dataset. The kinetic model is expanded stepwise from a power law model over a model with reactant adsorption toward a Langmuir-Hinshelwood-Hougen-Watson model. The performance of the initially underparameterized model improved significantly by adding reactant adsorption, yet including product adsorption led to overparameterization rather than enhanced model performance.
Keywords
Biotechnology, Environmental Engineering, General Chemical Engineering, kinetic modeling, systematic methodology, balance experimental information and detail, overparameterization, steam methane reforming, SINGLE-EVENT MICROKINETICS, INTRINSIC KINETICS, SYNTHESIS GAS, DESIGN, REACTOR, SIMULATION, MECHANISM, HYDROGEN, CO2

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MLA
Devocht, Brigitte, et al. “Balance between Model Detail and Experimental Information in Steam Methane Reforming over a Ni/MgO-SiO2 Catalyst.” AICHE JOURNAL, vol. 65, no. 4, 2019, pp. 1222–33, doi:10.1002/aic.16512.
APA
Devocht, B., Thybaut, J., Kageyama, N., Toch, K., Oyama, S. T., & Marin, G. (2019). Balance between model detail and experimental information in steam methane reforming over a Ni/MgO-SiO2 catalyst. AICHE JOURNAL, 65(4), 1222–1233. https://doi.org/10.1002/aic.16512
Chicago author-date
Devocht, Brigitte, Joris Thybaut, Naoki Kageyama, Kenneth Toch, Shigeo Ted Oyama, and Guy Marin. 2019. “Balance between Model Detail and Experimental Information in Steam Methane Reforming over a Ni/MgO-SiO2 Catalyst.” AICHE JOURNAL 65 (4): 1222–33. https://doi.org/10.1002/aic.16512.
Chicago author-date (all authors)
Devocht, Brigitte, Joris Thybaut, Naoki Kageyama, Kenneth Toch, Shigeo Ted Oyama, and Guy Marin. 2019. “Balance between Model Detail and Experimental Information in Steam Methane Reforming over a Ni/MgO-SiO2 Catalyst.” AICHE JOURNAL 65 (4): 1222–1233. doi:10.1002/aic.16512.
Vancouver
1.
Devocht B, Thybaut J, Kageyama N, Toch K, Oyama ST, Marin G. Balance between model detail and experimental information in steam methane reforming over a Ni/MgO-SiO2 catalyst. AICHE JOURNAL. 2019;65(4):1222–33.
IEEE
[1]
B. Devocht, J. Thybaut, N. Kageyama, K. Toch, S. T. Oyama, and G. Marin, “Balance between model detail and experimental information in steam methane reforming over a Ni/MgO-SiO2 catalyst,” AICHE JOURNAL, vol. 65, no. 4, pp. 1222–1233, 2019.
@article{8589606,
  abstract     = {{The optimization and full understanding of chemical reactions is aided by the construction of an adequate kinetic model. The development of such a kinetic model remains a challenging task. To tackle this challenge in the most efficient way, an iterative, systematic methodology, originally demonstrated for n-hexane hydroisomerization, is now extended aiming at finding the balance between the envisaged model detail and available information, often originating from time-consuming and expensive experiments. Steam methane reforming on the Ni/MgO-SiO2 case study is used for this purpose, that is, the construction of a kinetic model that embeds a maximum amount of information contained in the dataset. The kinetic model is expanded stepwise from a power law model over a model with reactant adsorption toward a Langmuir-Hinshelwood-Hougen-Watson model. The performance of the initially underparameterized model improved significantly by adding reactant adsorption, yet including product adsorption led to overparameterization rather than enhanced model performance.}},
  author       = {{Devocht, Brigitte and Thybaut, Joris and Kageyama, Naoki and Toch, Kenneth and Oyama, Shigeo Ted and Marin, Guy}},
  issn         = {{0001-1541}},
  journal      = {{AICHE JOURNAL}},
  keywords     = {{Biotechnology,Environmental Engineering,General Chemical Engineering,kinetic modeling,systematic methodology,balance experimental information and detail,overparameterization,steam methane reforming,SINGLE-EVENT MICROKINETICS,INTRINSIC KINETICS,SYNTHESIS GAS,DESIGN,REACTOR,SIMULATION,MECHANISM,HYDROGEN,CO2}},
  language     = {{eng}},
  number       = {{4}},
  pages        = {{1222--1233}},
  title        = {{Balance between model detail and experimental information in steam methane reforming over a Ni/MgO-SiO2 catalyst}},
  url          = {{http://doi.org/10.1002/aic.16512}},
  volume       = {{65}},
  year         = {{2019}},
}
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