相关论文: Enhancing ReaxFF for Molecular Dynamics Simulation…

Silicon anodes promise high energy densities of next-generation lithium-ion batteries, but suffer from shorter cycle life. The accelerated capacity fade stems from the repeated fracture and healing of the solid-electrolyte interphase (SEI)…

The formation and stability of the solid electrolyte interphase (SEI) play a central role in determining the long-term performance and safety of modern electrochemical energy storage systems. Despite decades of research, the SEI's…

Detailed understanding of solid-solid interface structure-function relations is critical for the improvement and wide deployment of all solid-state batteries. The interfaces between lithium phosphorous oxynitride ("LiPON") solid electrolyte…

The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…

Lithium-ion batteries (LIBs) have found wide applications in a variety of fields such as electrified transportation, stationary storage and portable electronics devices. A battery management system (BMS) is critical to ensure the…

As the core determinant of lithium-ion battery performance, electrode materials play a crucial role in defining the battery's capacity, cycling stability, and durability. During charging and discharging, electrode materials undergo complex…

Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…

We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…

Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE) that are electrochemically stable against both lithium metal…

In-orbit satellite REIMEI, developed by the Japan Aerospace Exploration Agency, has been relying on off-the-shelf Li-ion batteries since its launch in 2005. The performance and durability of Li-ion batteries is impacted by various…

Energy efficient, safe and reliable Li-ion batteries (LIBs) are required for a wide range of applications. Charging capabilities of thick electrodes still holding their stored high-energy is a most desirable characteristic in future…

Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…

Lithium thiophosphate (LPS) is a promising solid electrolyte for next-generation lithium-ion batteries due to its superior energy storage, high ionic conductivity, and low-flammability components. Despite its potential, the high reactivity…

Machine learning force fields (MLFFs) are transforming materials science and engineering by enabling the study of complex phenomena, such as those critical to battery operation. In this work, we explore the predictive capabilities of…

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…

Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we…

Lithium-Ion (Li-I) batteries have recently become pervasive and are used in many physical assets. To enable a good prediction of the end of discharge of batteries, detailed electrochemical Li-I battery models have been developed. Their…

This paper proposes the linearized physics-based model of a lithium-ion battery that can be incorporated into the optimization framework for power system economic studies. The proposed model is a linear approximation of the single particle…

Computational modeling of the manufacturing process of Lithium-Ion Battery (LIB) composite electrodes based on mechanistic approaches, allows predicting the influence of manufacturing parameters on electrode properties. However, ensuring…

Despite the ever-increasing use across different sectors, the lithium-ion batteries (LiBs) have continually seen serious concerns over their thermal vulnerability. The LiB operation is associated with the heat generation and buildup effect,…