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By virtue of their extensive potential in energy conversion and storage, catalysis, photocatalysis, adsorption, separation and life science applications, significant interest has been devoted to the design and synthesis of hierarchical porous materials. The main factors which determines the performance of hierarchical porous materials for an application include structure (pore size, porosity, tortuosity), materials (scaffold, dopants) and operating conditions. Traditionally, these hierarchical porous materials are synthesised and fabricated through a manual trial and error procedure, which is an expensive and time-consuming approach. However, there have been significant advances in mathematical, computational and engineering tools toward solving and optimising multiscale descriptions of physical phenomena. This motivates a computational-aided framework to tailor the fabrication of hierarchical porous materials to be optimised in performance for their specific application. In this work, a reactive-transport system in porous media is modelled using computational fluid dynamics. While microscale descriptions are too computationally expensive and macroscale models fail to accurately describe a physical phenomena in specific parts of computational domains, hybrid - or multiscale - algorithms, are used. Using the information provided by the numerical simulation, multiscale model-based design of experiments are developed to optimise the material’s performance on their particular usage. It is proposed that hierarchical multiscale modeling offers a systematic framework for identification of the important scales and parameters where one should focus experimental efforts on.
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Electro-Chemo-Mechanical Modeling of Multiscale Active Materials for Next-Generation Energy Storage: Opportunities and Challenges
Although lithium-ion batteries represent the best available rechargeable battery technology, a significant energy and power density gap exists between LIBs and petrol/gasoline. The battery electrodes comprise a mixture of active materials particles, conductive carbon, and binder additives deposited onto a current collector. Although this basic design has persisted for decades, the active material particle’s desired size scale is debated. Traditionally, microparticles have been used in batteries. Advances in nanotechnology have spurred interest in deploying nanoparticles as active materials. However, despite many efforts in nano, industries still primarily use ‘old’ microparticles. Most importantly, the battery industry is unlikely to replace microstructures with nanometer-sized analogs. This poses an important question: Is there a place for nanostructure in battery design due to irreplaceable microstructure? The way forward lies in multiscale active materials, microscale structures with built-in nanoscale features, such as microparticles assembled from nanoscale building blocks or patterned with engineered or natural nanopores. Although experimental strides have been made in developing such materials, computational progress in this domain remains limited and, in some cases, negligible. However, the fields hold immense computational potential, presenting a multitude of opportunities. This perspective highlights the existing gaps in modeling multiscale active materials and delineates various open challenges in the realm of electro-chemo-mechanical modeling. By doing so, it aims to inspire computational research within this field and promote synergistic collaborative efforts between computational and experimental researchers.
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- PAR ID:
- 10484121
- Publisher / Repository:
- JOM
- Date Published:
- Journal Name:
- JOM
- ISSN:
- 1047-4838
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1007/s11837-023-06335-y
