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Title: High performance modeling of heterogeneous SOFC electrode microstructures using the MOOSE framework: ERMINE (Electrochemical Reactions in MIcrostructural NEtworks)

Abstract

Electrochemical energy devices, such as batteries and fuel cells, contain active electrode components that have highly porous, multiphase microstructures for improved performance. Predictive electrochemical models of solid oxide fuel cell (SOFC) electrode performance based on measured microstructures have been limited to small length scales, a small number of simulations, and/or relatively homogeneous microstructures. To overcome the difficulty in modeling electrochemical activity of inhomogeneous microstructures at considerable length scales, we have developed a high-throughput simulation application that operates on high-performance computing platforms. The open-source application, named Electrochemical Reactions in MIcrostructural NEtworks (ERMINE), is implemented within the MOOSE computational framework, and solves species transport coupled to both three-phase boundary and two-phase boundary electrochemical reactions. As the core component, this application is further incorporated into a high-throughput computational workflow. The main advantages of the workflow include: Straightforward image-based volumetric meshing that conforms to complex, multi-phased microstructural features; Computation of local electrochemical fields in morphology-resolved microstructures at considerable length scales; Implementation on high performance computing platforms, leading to fast, high-throughput computations.

Authors:
ORCiD logo; ; ORCiD logo; ; ; ; ; ; ORCiD logo
Publication Date:
Research Org.:
National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
Sponsoring Org.:
USDOE Office of Fossil Energy (FE); ProSEED/EQT Foundation; National Science Foundation (NSF)
OSTI Identifier:
1761533
Alternate Identifier(s):
OSTI ID: 1635629
Grant/Contract Number:  
89243318CFE000003; MCF-677785; ACI-1445606
Resource Type:
Published Article
Journal Name:
MethodsX
Additional Journal Information:
Journal Name: MethodsX Journal Volume: 7 Journal Issue: C; Journal ID: ISSN 2215-0161
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English
Subject:
25 ENERGY STORAGE

Citation Formats

Hsu, Tim, Mahbub, Rubayyat, Mason, Jerry H., Epting, William K., Abernathy, Harry W., Hackett, Gregory A., Rollett, Anthony D., Litster, Shawn, and Salvador, Paul A. High performance modeling of heterogeneous SOFC electrode microstructures using the MOOSE framework: ERMINE (Electrochemical Reactions in MIcrostructural NEtworks). Netherlands: N. p., 2020. Web. doi:10.1016/j.mex.2020.100822.
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Hsu, Tim, Mahbub, Rubayyat, Mason, Jerry H., Epting, William K., Abernathy, Harry W., Hackett, Gregory A., Rollett, Anthony D., Litster, Shawn, & Salvador, Paul A. High performance modeling of heterogeneous SOFC electrode microstructures using the MOOSE framework: ERMINE (Electrochemical Reactions in MIcrostructural NEtworks). Netherlands. https://doi.org/10.1016/j.mex.2020.100822
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Hsu, Tim, Mahbub, Rubayyat, Mason, Jerry H., Epting, William K., Abernathy, Harry W., Hackett, Gregory A., Rollett, Anthony D., Litster, Shawn, and Salvador, Paul A. Wed . "High performance modeling of heterogeneous SOFC electrode microstructures using the MOOSE framework: ERMINE (Electrochemical Reactions in MIcrostructural NEtworks)". Netherlands. https://doi.org/10.1016/j.mex.2020.100822.
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@article{osti_1761533,
title = {High performance modeling of heterogeneous SOFC electrode microstructures using the MOOSE framework: ERMINE (Electrochemical Reactions in MIcrostructural NEtworks)},
author = {Hsu, Tim and Mahbub, Rubayyat and Mason, Jerry H. and Epting, William K. and Abernathy, Harry W. and Hackett, Gregory A. and Rollett, Anthony D. and Litster, Shawn and Salvador, Paul A.},
abstractNote = {Electrochemical energy devices, such as batteries and fuel cells, contain active electrode components that have highly porous, multiphase microstructures for improved performance. Predictive electrochemical models of solid oxide fuel cell (SOFC) electrode performance based on measured microstructures have been limited to small length scales, a small number of simulations, and/or relatively homogeneous microstructures. To overcome the difficulty in modeling electrochemical activity of inhomogeneous microstructures at considerable length scales, we have developed a high-throughput simulation application that operates on high-performance computing platforms. The open-source application, named Electrochemical Reactions in MIcrostructural NEtworks (ERMINE), is implemented within the MOOSE computational framework, and solves species transport coupled to both three-phase boundary and two-phase boundary electrochemical reactions. As the core component, this application is further incorporated into a high-throughput computational workflow. The main advantages of the workflow include: Straightforward image-based volumetric meshing that conforms to complex, multi-phased microstructural features; Computation of local electrochemical fields in morphology-resolved microstructures at considerable length scales; Implementation on high performance computing platforms, leading to fast, high-throughput computations.},
doi = {10.1016/j.mex.2020.100822},
journal = {MethodsX},
number = C,
volume = 7,
place = {Netherlands},
year = {Wed Jan 01 00:00:00 EST 2020},
month = {Wed Jan 01 00:00:00 EST 2020}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.mex.2020.100822
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Figures / Tables:

Fig. 1 Fig. 1: General flowchart of the computational workflow (except the PFIB characterization, which is an experimental method). Use of multiple arrows in parallel represent the flow of multiple subvolumes of microstructures data processed in parallel.
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Works referenced in this record:

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    Figures / Tables found in this record:

    Fig. 1 (p. 3)figure
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    Table 1 (p. 10)table
    Fig. 8 (p. 11)figure
    Table 2 (p. 11)table
    Fig. 9 (p. 12)figure
    Fig. 10 (p. 13)figure
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