相关论文: Enhancing ReaxFF for Molecular Dynamics Simulation…
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
Metal components are extensively used as current collectors, anodes, and interlayers in lithium-ion batteries. Integrating these functions into one component enhances the cell energy density and simplifies its design. However, this…
All-solid-state batteries are currently developed at high pace and show a strong potential for market introduction within the next years. Though their performance has improved considerably over the last years, investigation of their…
The penetration of the lithium-ion battery energy storage system (BESS) into the power system environment occurs at a colossal rate worldwide. This is mainly because it is considered as one of the major tools to decarbonize, digitalize, and…
An appropriate description of the lithiation/delithiation dynamics in bi-phasic primary cathode particles of Li-ion batteries requires an accurate treatment of the conditions holding at the interface between the particle and the surrounding…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE)…
In moir\'e systems, the impact of lattice relaxation on electronic band structures is significant, yet the computational demands of first-principles relaxation are prohibitively high due to the large number of atoms involved. To address…
This paper addresses state of charge (SOC) estimation for lithium iron phosphate (LFP) batteries, where the relatively flat open-circuit voltage (OCV-SOC) characteristic reduces observability. A residual bias compensation dual extended…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…
Using all-atom molecular dynamics simulations, we report the structure and ion transport characteristics of a new class of solid polymer electrolytes that contain biodegradable and mechanically stable biopolymer pectin. We simulate a highly…
Machine learning force fields (MLFFs) are gaining attention as an alternative to classical force fields (FFs) by using deep learning models trained on density functional theory (DFT) data to improve interatomic potential accuracy. In this…
Lithium (Li) metal anodes are essential for developing next-generation high-energy-density batteries. Numerous concerns on the potential safety hazards of the Li metal have been brought up before its massive application in commercialized…
As a new type of self-healing material, room-temperature liquid metal (LM) composed of Ga, In and Sn is a promising anode in lithium-ion batteries (LIBs). It is difficult to directly prepare an electrode slurry with pure LM. Here, the LM…
Halide perovskites make efficient solar cells due to their exceptional optoelectronic properties, but suffer from several stability issues. The characterization of the degradation processes is challenging because of the limitations in the…
Predictive computational modeling of polymer materials is necessary for the efficient design of composite materials and the corresponding processing methods. Molecular dynamics (MD) modeling is especially important for establishing accurate…
Interfacial thermal transport between electrodes and polymer electrolytes can play a crucial role in the thermal management of solid-state lithium-ion batteries (SLIBs). Modifying the electrode surface with functional molecules can…
Predicting lithium-ion battery lifetime is one of the greatest unsolved problems in battery research right now. Recent years have witnessed a surge in lifetime prediction papers using physics-based, empirical, or data-driven models, most of…
Lithium-ion batteries (LIBs) have an important role in the shift required to achieve a global net-zero carbon target of 2050. Electrode manufacture is amongst the most expensive steps of the LIB manufacturing process and, despite its…