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Lithium-ion batteries are playing a key role in the sustainable energy transition. To fully exploit the potential of this technology, a variety of modeling, estimation, and prediction problems need to be addressed to enhance its design and…
Due to the increasing volume of Electric Vehicles in automotive markets and the limited lifetime of onboard lithium-ion batteries (LIBs), the large-scale retirement of LIBs is imminent. The battery packs retired from Electric Vehicles still…
Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
Accurate modeling of lithium ion (li-ion) batteries is essential for enhancing the safety, and efficiency of electric vehicles and renewable energy systems. This paper presents a data-inspired approach for improving the fidelity of…
A reinforcement learning-based optimal charging strategy is proposed for Li-ion batteries to extend the battery life and to ensure the end-user convenience. Unlike most previous studies that do not reflect real-world scenario well, in this…
In order to achieve a better understanding of degradation processes in lithium-ion batteries, the modelling of cell dynamics at the mircometer scale is an important focus of current mathematical research. These models lead to…
Solid state batteries can be built based on thiophosphate electrolytes such as beta-Li3PS4. For the preparation of these electrolytes, various solvent-based routes have been reported. For recycling of end-of-life solid state batteries based…
Using computer simulations, the electrophoretic motion of a positively charged colloid (macroion) in an electrolyte solution is studied in the framework of the primitive model. Hydrodynamic interactions are fully taken into account by…
Lithium-ion batteries (LIBs) are the leading technology used in consumer electronics, electric vehicles, and grid-level electrochemical energy storage applications. The ever-increasing use of LIBs has highlighted a gap in understanding of…
Conductive metal-organic frameworks (c-MOFs) and ionic liquids (ILs) have emerged as auspicious combinations for high-performance supercapacitors. However, the nanoconfinement from c-MOFs and high viscosity of ILs slow down the charging…
Over the past decades, molecular dynamics (MD) simulations of biomolecules have become a mainstream biophysics technique. As the length and time scales amenable to the MD method increase, shortcomings of the empirical force fields---which…
The solid-electrolyte interphase (SEI) substantially influences the lifetime of lithium-ion batteries. Nevertheless, the transport mechanism responsible for the long-term growth of the SEI remains controversial. This study aims at…
The solid-state electrolyte is critical for achieving next-generation high energy density and high-safety batteries. Solid polymer electrolytes (SPEs) possess great potential for commercial application owing to their compatibility with the…
The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…
This paper proposes a fully unsupervised methodology for the reliable extraction of latent variables representing the characteristics of lithium-ion batteries (LIBs) from electrochemical impedance spectroscopy (EIS) data using information…
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…
Among the 'beyond Li-ion' battery chemistries, nonaqueous Li-O$_2$ batteries have the highest theoretical specific energy and as a result have attracted significant research attention over the past decade. A critical scientific challenge…
Battery storage is essential to enhance the flexibility and reliability of electric power systems by providing auxiliary services and load shifting. Storage owners typically gains incentives from quick responses to auxiliary service prices,…
In this study, we address the challenge of electrolyte degradation in all-solid-state humidified Li-$O_2$ batteries, which offer high theoretical energy density and potential cost advantages over conventional lithium-ion batteries.…