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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries
T2 - a key link in the multi-scale chain
AU - Gavilan-Arriazu, Edgardo Maximiliano
AU - Mercer, Michael
AU - Barraco, Daniel
AU - Hoster, Harry
AU - Leiva, Ezequiel
N1 - This is an author-created, un-copyedited version of an article accepted for publication/published in Progress in Energy. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at doi:10.1088/2516-1083/ac1a65
PY - 2021/8/25
Y1 - 2021/8/25
N2 - Since 1994, Kinetic Monte Carlo (kMC) has been applied to the study of Li-ion batteries and has demonstrated to be a remarkable simulation tool to properly describe the physicochemical processes involved, on the atomistic scale and over long time scales. With the growth of computing power and the widespread use of lithium-based storage systems, more contributions from theoretical studies have been requested. This has led to a remarkable growth of theoretical publications on Li-ion batteries; kMC has been one of the preferred techniques to study these systems. Despite the advantages it presents, kMC has not yet been fully exploited in the field of lithium-ion batteries (LIBs) and its impact in this field is increasing exponentially. In this review, we summarize the most important applications of kMC to the study of LIBs and then comment on the state-of-the-art and prospects for the future of this technique, in the context of multi-scale modeling. We also briefly discuss the prospects for applying kMC to post lithium-ion chemistries such as lithium-sulfur and lithium-air.
AB - Since 1994, Kinetic Monte Carlo (kMC) has been applied to the study of Li-ion batteries and has demonstrated to be a remarkable simulation tool to properly describe the physicochemical processes involved, on the atomistic scale and over long time scales. With the growth of computing power and the widespread use of lithium-based storage systems, more contributions from theoretical studies have been requested. This has led to a remarkable growth of theoretical publications on Li-ion batteries; kMC has been one of the preferred techniques to study these systems. Despite the advantages it presents, kMC has not yet been fully exploited in the field of lithium-ion batteries (LIBs) and its impact in this field is increasing exponentially. In this review, we summarize the most important applications of kMC to the study of LIBs and then comment on the state-of-the-art and prospects for the future of this technique, in the context of multi-scale modeling. We also briefly discuss the prospects for applying kMC to post lithium-ion chemistries such as lithium-sulfur and lithium-air.
U2 - 10.1088/2516-1083/ac1a65
DO - 10.1088/2516-1083/ac1a65
M3 - Journal article
VL - 4
JO - Progress in Energy
JF - Progress in Energy
IS - 3
M1 - 042001
ER -