Multilevel on-the-fly sparse grids for coupling coarse-grained and high fidelity models in heterogeneous catalysis

IF 3.9 2区 工程技术 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS
Tobias Hülser , Bjarne Kreitz , C. Franklin Goldsmith , Sebastian Matera
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Abstract

Coupling microscopic high-fidelity models, such as microkinetic models, into continuum scale simulations can easily become intractable in practice due to the costs of the high-fidelity model evaluation. To lift this burden, we present a novel multilevel self-consistent on-the-fly sparse grid approach, which integrates the construction of surrogates of the high-fidelity model in a multilevel fashion into the continuum solution process. Besides its efficiency, an appealing feature of the approach is its simplicity and robustness. A single hyperparameter controls the whole workflow, from training set design to the accuracy of the reactor model. We demonstrate the methodology on a recent microkinetic model for catalytic combustion in a fixed-bed reactor model as a representative example. Already with modest numbers of data, the approach achieves sufficient accuracy, reducing the effort by orders of magnitude compared to a direct coupling.

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来源期刊
Computers & Chemical Engineering
Computers & Chemical Engineering 工程技术-工程:化工
CiteScore
8.70
自引率
14.00%
发文量
374
审稿时长
70 days
期刊介绍: Computers & Chemical Engineering is primarily a journal of record for new developments in the application of computing and systems technology to chemical engineering problems.
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