Scale-Bridging Model Development for Coal Particle Devolatilization

When performing large-scale, high-performance computations of multi-physics applications, it is common to limit the complexity of physics sub-models comprising the simulation. For a hierarchical system of coal boiler simulations a scale-bridging model is constructed to capture characteristics approp...

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Bibliographic Details
Published in:arXiv.org 2016-09
Main Authors: Schroeder, Benjamin B, Smith, Sean T, Smith, Philip J, Fletcher, Thomas H, Packard, Andrew, Frenklach, Michael, Hegde, Arun, Li, Wenyu, Oreluk, James
Format: Article
Language:English
Subjects:
Balances (scales)
Bridging
Coal
Computer simulation
Constraint modelling
Devolatilization
Organic chemistry
Parameter identification
Parameter uncertainty
Percolation
Physics
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Summary:When performing large-scale, high-performance computations of multi-physics applications, it is common to limit the complexity of physics sub-models comprising the simulation. For a hierarchical system of coal boiler simulations a scale-bridging model is constructed to capture characteristics appropriate for the application-scale from a detailed coal devolatilization model. Such scale-bridging allows full descriptions of scale-applicable physics, while functioning at reasonable computational costs. This study presents a variation on multi-fidelity modeling with a detailed physics model, the chemical percolation devolatilization model, being used to calibrate a scale-briding model for the application of interest. The application space provides essential context for designing the scale-bridging model by defining scales, determining requirements and weighting desired characteristics. A single kinetic reaction equation with functional yield model and distributed activation energy is implemented to act as the scale-bridging model-form. Consistency constraints are used to locate regions of the scale-bridging model's parameter-space that are consistent with the uncertainty identified within the detailed model. Ultimately, the performance of the scale-bridging model with consistent parameter-sets was assessed against desired characteristics of the detailed model and found to perform satisfactorily in capturing thermodynamic trends and kinetic timescales for the desired application-scale. Framing the process of model-form selection within the context of calibration and uncertainty quantification allows the credibility of the model to be established.
ISSN:2331-8422