Efficient reconstruction and validation of heterogeneous microstructures for energy applications

Adam, Andre; Wang, Fangzhou; Li, Xianglin

doi:10.1002/er.8578

Efficient reconstruction and validation of heterogeneous microstructures for energy applications

Journal Article · Tue Sep 06 00:00:00 EDT 2022 · International Journal of Energy Research

DOI:https://doi.org/10.1002/er.8578· OSTI ID:2418630

^[1]; ^[2]; Li, Xianglin ^[3]

Univ. of Kansas, Lawrence, KS (United States); OSTI
Harbin Institute of Technology (China)
Univ. of Kansas, Lawrence, KS (United States)

The digital reconstruction of microstructures is necessary for simulations in fields ranging from geology to electrochemistry, but the state-of-the-art digital reconstruction techniques often compromise between resolution and field of view. It is challenging to retain detailed microstructure information in large-scale reconstructions. Here, this study investigates different aspects of the Yeong-Torquato algorithm based on correlation functions to make it more efficient. We achieve this goal by reducing the computational complexity of the chord-length distribution function and the two-point correlation function, applying the random sphere-packing method as the initial condition, and restricting potential voxel swaps to interfaces. In addition, a novel superposition parallel scheme is introduced to aid in searching for potential voxel swaps. The algorithm proposed is validated by comparing the pore-size distributions of reconstructed 3D custom battery electrodes from a sample dataset obtained from transmission X-ray microscopy. From a sample image with 200 x 200 pixels, the code can reconstruct a 300 x 300 x 300 structure in under 22 h and reconstruct a 400 x 400 x 400 structure in 43 h with eight cores.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Kansas, Lawrence, KS (United States)

Sponsoring Organization:: USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0008440

OSTI ID:: 2418630

Alternate ID(s):: OSTI ID: 1907019

Journal Information:: International Journal of Energy Research, Journal Name: International Journal of Energy Research Journal Issue: 15 Vol. 46; ISSN 0363-907X

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

References (49)

Measurements of Pore Size Distribution, Porosity, Effective Oxygen Diffusivity, and Tortuosity of PEM Fuel Cell Electrodes Yu, Z.; Carter, R. N.; Zhang, J. Fuel Cells, Vol. 12, Issue 4 https://doi.org/10.1002/FUCE.201200017	journal	June 2012
Morphological Analyses of Polymer Electrolyte Fuel Cell Electrodes with Nano-Scale Computed Tomography Imaging Litster, S.; Epting, W. K.; Wargo, E. A. Fuel Cells https://doi.org/10.1002/FUCE.201300008	journal	August 2013
Effect of pore size distribution in the gas diffusion layer adjusted by composite carbon black on fuel cell performance Lin, Guangyi; Liu, Shouyi; Qu, Guangkai International Journal of Energy Research, Vol. 45, Issue 5 https://doi.org/10.1002/er.6350	journal	December 2020
New Optimization Heuristics Dueck, Gunter Journal of Computational Physics, Vol. 104, Issue 1 https://doi.org/10.1006/JCPH.1993.1010	journal	January 1993
Estimating attributes: Analysis and extensions of RELIEF Kononenko, Igor Machine Learning: ECML-94 https://doi.org/10.1007/3-540-57868-4_57	book	January 1994
Using genetic algorithms to evolve three-dimensional microstructures from two-dimensional micrographs Basanta, David; Miodownik, Mark A.; Holm, Elizabeth A. Metallurgical and Materials Transactions A, Vol. 36, Issue 7 https://doi.org/10.1007/s11661-005-0026-2	journal	July 2005
Classification and reconstruction of three-dimensional microstructures using support vector machines Sundararaghavan, Veeraraghavan; Zabaras, Nicholas Computational Materials Science, Vol. 32, Issue 2 https://doi.org/10.1016/J.COMMATSCI.2004.07.004	journal	February 2005
Investigation of the through-plane effective oxygen diffusivity in the porous media of PEM fuel cells: Effects of the pore size distribution and water saturation distribution Wang, Shixue; Wang, Yulin International Journal of Heat and Mass Transfer, Vol. 98 https://doi.org/10.1016/J.IJHEATMASSTRANSFER.2016.03.060	journal	July 2016
A review on microstructure reconstruction of PEM fuel cells porous electrodes for pore scale simulation Shojaeefard, M. H.; Molaeimanesh, G. R.; Nazemian, M. International Journal of Hydrogen Energy, Vol. 41, Issue 44 https://doi.org/10.1016/J.IJHYDENE.2016.08.179	journal	November 2016
Theoretical examination of effective oxygen diffusion coefficient and electrical conductivity of polymer electrolyte fuel cell porous components Inoue, Gen; Yokoyama, Kouji; Ooyama, Junpei Journal of Power Sources, Vol. 327 https://doi.org/10.1016/J.JPOWSOUR.2016.07.107	journal	September 2016
A hybrid process-based and stochastic reconstruction method of porous media Politis, M. G.; Kikkinides, E. S.; Kainourgiakis, M. E. Microporous and Mesoporous Materials, Vol. 110, Issue 1 https://doi.org/10.1016/J.MICROMESO.2007.09.024	journal	April 2008
Laboratory characterisation of shale properties Josh, M.; Esteban, L.; Delle Piane, C. Journal of Petroleum Science and Engineering, Vol. 88-89 https://doi.org/10.1016/J.PETROL.2012.01.023	journal	June 2012
Stochastic microstructure characterization and reconstruction via supervised learning Bostanabad, Ramin; Bui, Anh Tuan; Xie, Wei Acta Materialia, Vol. 103 https://doi.org/10.1016/j.actamat.2015.09.044	journal	January 2016
Computational microstructure characterization and reconstruction for stochastic multiscale material design Liu, Yu; Steven Greene, M.; Chen, Wei Computer-Aided Design, Vol. 45, Issue 1 https://doi.org/10.1016/j.cad.2012.03.007	journal	January 2013
Key computational modeling issues in Integrated Computational Materials Engineering Panchal, Jitesh H.; Kalidindi, Surya R.; McDowell, David L. Computer-Aided Design, Vol. 45, Issue 1 https://doi.org/10.1016/j.cad.2012.06.006	journal	January 2013
Multi-thread parallel algorithm for reconstructing 3D large-scale porous structures Ju, Yang; Huang, Yaohui; Zheng, Jiangtao Computers & Geosciences, Vol. 101 https://doi.org/10.1016/j.cageo.2017.01.003	journal	April 2017
3D numerical reconstruction of well-connected porous structure of rock using fractal algorithms Ju, Yang; Zheng, Jiangtao; Epstein, Marcelo Computer Methods in Applied Mechanics and Engineering, Vol. 279 https://doi.org/10.1016/j.cma.2014.06.035	journal	September 2014
Descriptor-based methodology for statistical characterization and 3D reconstruction of microstructural materials Xu, Hongyi; Dikin, Dmitriy A.; Burkhart, Craig Computational Materials Science, Vol. 85 https://doi.org/10.1016/j.commatsci.2013.12.046	journal	April 2014
Computational microstructure characterization and reconstruction: Review of the state-of-the-art techniques Bostanabad, Ramin; Zhang, Yichi; Li, Xiaolin Progress in Materials Science, Vol. 95 https://doi.org/10.1016/j.pmatsci.2018.01.005	journal	June 2018
3D generation and reconstruction of the fuel cell catalyst layer using 2D images based on deep learning Liu, Xuanchen; Park, Kayoung; So, Magnus Journal of Power Sources Advances, Vol. 14 https://doi.org/10.1016/j.powera.2022.100084	journal	March 2022
Review and Recent Advances in Mass Transfer in Positive Electrodes of Aprotic Li–O ₂ Batteries Wang, Fangzhou; Li, Xianglin; Hao, Xiaowen ACS Applied Energy Materials, Vol. 3, Issue 3 https://doi.org/10.1021/ACSAEM.9B02237	journal	January 2020
Influence of Porosity and Pore-Size Distribution in Ti ₆ Al ₄ V Foam on Physicomechanical Properties, Osteogenesis, and Quantitative Validation of Bone Ingrowth by Micro-Computed Tomography Kapat, Kausik; Srivas, Pavan Kumar; Rameshbabu, Arun Prabhu ACS Applied Materials & Interfaces, Vol. 9, Issue 45 https://doi.org/10.1021/acsami.7b13960	journal	November 2017
Pore-Scale Simulations of Porous Electrodes of Li–O ₂ Batteries at Different Saturation Levels Wang, Fangzhou; Li, Xianglin ACS Applied Materials & Interfaces, Vol. 10, Issue 31 https://doi.org/10.1021/acsami.8b06624	journal	July 2018
The Determination of Pore Volume and Area Distributions in Porous Substances. II. Comparison between Nitrogen Isotherm and Mercury Porosimeter Methods Joyner, Leslie G.; Barrett, Elliott P.; Skold, Ronald Journal of the American Chemical Society, Vol. 73, Issue 7 https://doi.org/10.1021/ja01151a046	journal	July 1951
Determination of pore size distribution and hydraulic properties using nuclear magnetic resonance relaxometry: A comparative study of laboratory methods: PORE SIZE DISTRIBUTION DETERMINATION Stingaciu, L. R.; Weihermüller, L.; Haber-Pohlmeier, S. Water Resources Research, Vol. 46, Issue 11 https://doi.org/10.1029/2009WR008686	journal	November 2010
Pore Size Distribution Controls Dynamic Permeability Li, Jimmy X.; Rezaee, Reza; Müller, Tobias M. Geophysical Research Letters, Vol. 48, Issue 5 https://doi.org/10.1029/2020GL090558	journal	March 2021
Universal Stochastic Multiscale Image Fusion: An Example Application for Shale Rock Gerke, Kirill M.; Karsanina, Marina V.; Mallants, Dirk Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep15880	journal	November 2015
Influence of Pore Size Distribution on the Properties of a Stabilized Soil Cement System Bhattacharjee, B. Geo-China 2016 https://doi.org/10.1061/9780784480069.007	conference	July 2016
Equation of State Calculations by Fast Computing Machines Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N. The Journal of Chemical Physics, Vol. 21, Issue 6 https://doi.org/10.1063/1.1699114	journal	June 1953
Generating random media from limited microstructural information via stochastic optimization Cule, D.; Torquato, S. Journal of Applied Physics, Vol. 86, Issue 6 https://doi.org/10.1063/1.371225	journal	September 1999
A superior descriptor of random textures and its predictive capacity Jiao, Y.; Stillinger, F. H.; Torquato, S. Proceedings of the National Academy of Sciences, Vol. 106, Issue 42 https://doi.org/10.1073/pnas.0905919106	journal	October 2009
Heterogeneous materials: a new class of materials with unprecedented mechanical properties Wu, Xiaolei; Zhu, Yuntian Materials Research Letters, Vol. 5, Issue 8 https://doi.org/10.1080/21663831.2017.1343208	journal	June 2017
Lineal-path function for random heterogeneous materials Lu, Binglin; Torquato, S. Physical Review A, Vol. 45, Issue 2 https://doi.org/10.1103/PhysRevA.45.922	journal	January 1992
Chord-length distribution function for two-phase random media Torquato, S.; Lu, B. Physical Review E, Vol. 47, Issue 4 https://doi.org/10.1103/PhysRevE.47.2950	journal	April 1993
Reconstructing random media. II. Three-dimensional media from two-dimensional cuts Yeong, C. L. Y.; Torquato, S. Physical Review E, Vol. 58, Issue 1 https://doi.org/10.1103/PhysRevE.58.224	journal	July 1998
Efficient reconstruction of multiphase morphologies from correlation functions Rozman, M. G.; Utz, Marcel Physical Review E, Vol. 63, Issue 6 https://doi.org/10.1103/PhysRevE.63.066701	journal	May 2001
Modeling heterogeneous materials via two-point correlation functions. II. Algorithmic details and applications Jiao, Y.; Stillinger, F. H.; Torquato, S. Physical Review E, Vol. 77, Issue 3 https://doi.org/10.1103/PhysRevE.77.031135	journal	March 2008
Stochastic reconstruction using multiple correlation functions with different-phase-neighbor-based pixel selection Pant, Lalit M.; Mitra, Sushanta K.; Secanell, Marc Physical Review E, Vol. 90, Issue 2 https://doi.org/10.1103/PhysRevE.90.023306	journal	August 2014
TomoPy: a framework for the analysis of synchrotron tomographic data Gürsoy, Dogˇa; De Carlo, Francesco; Xiao, Xianghui Journal of Synchrotron Radiation, Vol. 21, Issue 5 https://doi.org/10.1107/S1600577514013939	journal	August 2014
XSEDE: Accelerating Scientific Discovery Towns, John; Cockerill, Timothy; Dahan, Maytal Computing in Science & Engineering, Vol. 16, Issue 5 https://doi.org/10.1109/MCSE.2014.80	journal	September 2014
Random Heterogeneous Materials: Microstructure and Macroscopic Properties Torquato,, S.; Haslach,, Hw Applied Mechanics Reviews, Vol. 55, Issue 4 https://doi.org/10.1115/1.1483342	journal	July 2002
A Machine Learning-Based Design Representation Method for Designing Heterogeneous Microstructures Xu, Hongyi; Liu, Ruoqian; Choudhary, Alok Journal of Mechanical Design, Vol. 137, Issue 5 https://doi.org/10.1115/1.4029768	journal	May 2015
Characterization and Design of Functional Quasi-Random Nanostructured Materials Using Spectral Density Function Yu, Shuangcheng; Zhang, Yichi; Wang, Chen Journal of Mechanical Design, Vol. 139, Issue 7 https://doi.org/10.1115/1.4036582	journal	May 2017
Microstructure Representation and Reconstruction of Heterogeneous Materials Via Deep Belief Network for Computational Material Design Cang, Ruijin; Xu, Yaopengxiao; Chen, Shaohua Journal of Mechanical Design, Vol. 139, Issue 7 https://doi.org/10.1115/1.4036649	journal	May 2017
Experimental Studies of Carbon Electrodes With Various Surface Area for Li–O2 Batteries Wang, Fangzhou; Kahol, P. K.; Gupta, Ram Journal of Electrochemical Energy Conversion and Storage, Vol. 16, Issue 4 https://doi.org/10.1115/1.4043229	journal	April 2019
Deep Network-Based Feature Extraction and Reconstruction of Complex Material Microstructures Cang, Ruijin; Ren, Max Yi ASME 2016 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference, Volume 2B: 42nd Design Automation Conference https://doi.org/10.1115/DETC2016-59404	conference	December 2016
Optimization by Simulated Annealing Kirkpatrick, S.; Gelatt, C. D.; Vecchi, M. P. Science, Vol. 220, Issue 4598 https://doi.org/10.1126/science.220.4598.671	journal	May 1983
Effective-Diffusivity Measurement of Partially-Saturated Fuel-Cell Gas-Diffusion Layers Hwang, G. S.; Weber, A. Z. Journal of The Electrochemical Society, Vol. 159, Issue 11 https://doi.org/10.1149/2.024211JES	journal	January 2012
A Theoretical Analysis of Pore Size Distribution Effects on Shale Apparent Permeability Tian, Shouceng; Ren, Wenxi; Li, Gensheng Geofluids, Vol. 2017 https://doi.org/10.1155/2017/7492328	journal	January 2017

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Related Subjects

42 ENGINEERING
Energy & Fuels
Nuclear Science & Technology
Yeong-Torquato
correlation functions
digital reconstruction
heterogeneous microstructure
parallel computing
porous media

Efficient reconstruction and validation of heterogeneous microstructures for energy applications

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