Related papers: Enhancing ReaxFF for Molecular Dynamics Simulation…
Mathematical models of capacity fade can reduce the time and cost of lithium-ion battery development and deployment, and growth of the solid-electrolyte interphase (SEI) is a major source of capacity fade. Experiments in Part I reveal…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
ReaxFF is a computationally efficient model for reactive molecular dynamics simulations, which has been applied to a wide variety of chemical systems. When ReaxFF parameters are not yet available for a chemistry of interest, they must be…
The capacity fade of modern lithium ion batteries is mainly caused by the formation and growth of the solid-electrolyte interphase (SEI). Numerous continuum models support its understanding and mitigation by studying SEI growth during…
The optimization of the electrode manufacturing process is important for upscaling the application of Lithium Ion Batteries (LIBs) to cater for growing energy demand. In particular, LIB manufacturing is very important to be optimized…
With the rapid advancement of machine learning techniques for materials simulations, machine-learned force fields (MLFFs) have become a powerful tool that complements first-principles calculations by enabling high-accuracy molecular…
Reactive molecular dynamics (MD) simulation is performed using a reactive force field (ReaxFF). To this end, we developed a new method to optimize the ReaxFF parameters based on a machine learning approach. This approach combines the…
A deeper understanding of the cathode electrolyte interphase (CEI) formation mechanism is essential to elucidate battery degradation. Here, we combine Liquid Electrochemical Transmission Electron Microscopy (ec-TEM) with Gas…
Advancing lithium-ion batteries (LIBs) in both design and usage is key to promoting electrification in the coming decades to mitigate human-caused climate change. Inadequate understanding of LIB degradation is an important bottleneck that…
Mathematical modeling of lithium-ion batteries (LiBs) is a primary challenge in advanced battery management. This paper proposes two new frameworks to integrate physics-based models with machine learning to achieve high-precision modeling…
Here, using unique in-situ liquid secondary ion mass spectroscopy on isotope-labelled solid-electrolyte-interphase (SEI), assisted by cryogenic transmission electron microscopy and constrained ab initio molecular dynamics simulation, for…
All-solid-state batteries hold great promise for electric vehicle applications due to their enhanced safety and higher energy density. However, further performance optimization requires a deeper understanding of their degradation…
Sodium-ion batteries (SIBs) share similar electrochemistry with Li but offer several advantages, including high abundance in nature and low cost, as well as suitability for fast charging due to a Na-ion mobility higher than that of Li. The…
Looking back at seven decades of highly extensive application in the semiconductor industry, silicon and its native oxide SiO$_2$ are still at the heart of several technological developments. Recently, the fabrication of ultra-thin oxide…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
Designing lithium-ion batteries for long service life remains a challenge, as most cells are optimized for beginning-of-life metrics such as energy density, often overlooking how design and operating conditions shape degradation. This work…
Mathematical modeling of lithium-ion batteries (LiBs) is a central challenge in advanced battery management. This paper presents a new approach to integrate a physics-based model with machine learning to achieve high-precision modeling for…
All-solid-state lithium batteries (ASSLB) have been regarded as the most promising candidate to achieve the next generation energy storage with high energy and high safety. However, some bottlenecks, including high interfacial resistance,…
Fabricating electrochemical energy storage devices demands significant energy for drying cell components to ensure optimal performance. The development of new, water-tolerant materials would represent a tremendous advance in cost savings…
The electrolytes used in Lithium Ion Batteries (LIBs) such as LiBF4, LiPF6 etc. are Li-salts of some complex anions, BF4-, PF6- etc. The investigation shows that the vertical detachment energy (VDE) of these anions exceeds to that of…