CFD-DNS simulation of irregular-shaped particle dissolution

Jia, Xiaodong; Li, Yongliang; Amador, Carlos; Ding, Yulong

doi:10.1016/j.partic.2019.08.003

Cited by 20 publications

(11 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…2 (h) that sulfur particles signi cantly deviate from being perfectly spherical, with an average shape factor of 0.81. However, as shown by Cao et al who conducted a CFD-DNS analysis of differently shaped particles with an identical surface area, dissolution rates can vary signi cantly with varying shape factor, emphasising the need to include particle shape analysis in Li-S battery modelling and ideally to include realistic sulfur particle geometries from X-ray CT data in the modelling studies [30]. Previous Li-S battery modelling studies used the Bruggeman correlation to represent the effective transport parameters in the C/S electrode [3,10,11,13,14,16,18,27,29,31,32].…”

Section: Resultsmentioning

confidence: 99%

An Image Based 3D Modelling Framework for Li-S Batteries

Dai

Kulkarni

Robinson

et al. 2023

Preprint

View full text Add to dashboard Cite

Lithium Sulfur batteries the represent the next generation battery chemistry that is closest to commercialisation. Having particular advantages in gravimetric energy density, they still suffer from low-rate performance and capacity fade, linked to the complex multi-step electrochemistry and heterogenous electrode structures. Physics-based models of batteries have long been used to understand and predict their behaviour; traditionally, 1D volume-averaged continuum approaches are used, not accounting for the heterogenous structure of the electrode. For the first time, we present a three-dimensional electrochemical model of a Li-S battery based on real electrode microstructure. The extent of heterogeneities present in the electrode architecture and the adequacy of using the representative elementary volume to capture the effect of complex electrode microstructure on the cell performance were analysed and compared with the 1D model. Finally, the future modelling framework that would aid in optimising the S/C structure for improved and uniform cell performance is discussed.

show abstract

Section: Resultsmentioning

confidence: 99%

An Image Based 3D Modelling Framework for Li-S Batteries

Dai

Kulkarni

Robinson

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

“…It can be inferred from the shape factor distribution shown in Figure 3 (h) that sulfur particles significantly deviate from being perfectly spherical, with an average shape factor of 0.81. However, as shown by Cao et al who conducted a CFD-DNS analysis of differently shaped particles with an identical surface area, dissolution rates can vary significantly with varying shape factor, emphasising the need to include particle shape analysis in Li-S battery modelling and ideally to include realistic sulfur particle geometries from X-ray CT data in the modelling studies [31]. Previous Li-S battery modelling studies used the Bruggeman correlation to represent the effective transport parameters in the C/S electrode.…”

Section: D Characterisation Of S/c Electrode Microstructurementioning

confidence: 99%

“…When solid sulfur comes into contact with DOL:DME electrolyte, the sulfur dissolution process begins. This process is governed by the Nernst-Brunner equation [31,37] and is a function of the particle size distribution and the interface area between sulfur and electrolyte.…”

Section: Effect Of Sulfur Dissolution On Microstructural Propertiesmentioning

confidence: 99%

An Image Based 3D Modelling Framework for Li-S Batteries

Dai

Kulkarni

Robinson

et al. 2022

Preprint

View full text Add to dashboard Cite

Traditionally, 1D volume-averaged continuum approaches are used to model Li-S battery performance at varying C-rates. For the first time, we present a working three-dimensional electrochemical model of a Li-S battery based on real electrode microstructure. In this study we evaluate the gaps between a volume-averaged 1D electrochemical model and a microstructurally resolved 3D image-based electrochemical model to accurately predict the effects of the localised heterogeneities present in Li-S cathodes on the battery performance at varying C-rates. The real microstructure of the commercial electrode was obtained using micro–X-ray computed tomography and used as a framework for an image-based 3D electrochemical model of the Li-S battery. The extent of heterogeneities present in the electrode architecture and the adequacy of using the representative elementary volume to capture the effect of complex electrode microstructure on the cell performance were analysed by mapping the 3D electrode microstructure. In this study, three-dimensional, microstructurally-resolved, image-based electrochemical models were developed on sub-volumes of the electrode to evaluate the effect of heterogeneous structure on the localised performance, which are further compared with the 1D model developed using the volume-averaged effective microstructural properties obtained from the X-ray CT image. Finally, the future modelling framework that would aid in optimising the S/C structure for improved and uniform cell performance is discussed.

show abstract

“…These models can be used to evaluate varying time and volume scales from 0D to 3D, thereby accurately capturing the effects of sophisticated chemical, electrochemical, and transport phenomena occurring within a Li/S cell. There are several approaches to developing these models, which are based on well-established mesoscale LiB modeling methods [12,102], the particle-based lattice Boltzmann method (LBM) [103], and direct numerical simulation (DNS)-based computational fluid dynamics (CFD) [104]. LBM is used to evaluate pore-scale transport equations on a pixel-level lattice.…”

Section: Continuum Modelsmentioning

confidence: 99%

A Perspective on Li/S Battery Design: Modeling and Development Approaches

McCreary

Kim

et al. 2021

Batteries

View full text Add to dashboard Cite

Lithium/sulfur (Li/S) cells that offer an ultrahigh theoretical specific energy of 2600 Wh/kg are considered one of the most promising next-generation rechargeable battery systems for the electrification of transportation. However, the commercialization of Li/S cells remains challenging, despite the recent advancements in materials development for sulfur electrodes and electrolytes, due to several critical issues such as the insufficient obtainable specific energy and relatively poor cyclability. This review aims to introduce electrode manufacturing and modeling methodologies and the current issues to be overcome. The obtainable specific energy values of Li/S pouch cells are calculated with respect to various parameters (e.g., sulfur mass loading, sulfur content, sulfur utilization, electrolyte-volume-to-sulfur-weight ratio, and electrode porosity) to demonstrate the design requirements for achieving a high specific energy of >300 Wh/kg. Finally, the prospects for rational modeling and manufacturing strategies are discussed, to establish a new design standard for Li/S batteries.

show abstract

CFD-DNS simulation of irregular-shaped particle dissolution

Abstract: This is a repository copy of CFD-DNS simulation of irregular-shaped particle dissolution.

Cited by 20 publications

References 51 publications

An Image Based 3D Modelling Framework for Li-S Batteries

An Image Based 3D Modelling Framework for Li-S Batteries

An Image Based 3D Modelling Framework for Li-S Batteries

A Perspective on Li/S Battery Design: Modeling and Development Approaches

Contact Info

Product

Resources

About