[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

Q Mao, M Feng, XZ Jiang, Y Ren, KH Luo… - Progress in Energy and …, 2023 - Elsevier
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Density functional theory for battery materials

Q He, B Yu, Z Li, Y Zhao - Energy & Environmental Materials, 2019 - Wiley Online Library
Batteries are the most widely used energy storage devices, and the lithium‐ion battery is the
most heavily commercialized and most widely used battery type in the industry. However …

Two-dimensional materials to address the lithium battery challenges

R Rojaee, R Shahbazian-Yassar - ACS nano, 2020 - ACS Publications
Despite the ever-growing demand in safe and high power/energy density of Li+ ion and Li
metal rechargeable batteries (LIBs), materials-related challenges are responsible for the …

Perspective on high‐energy carbon‐based supercapacitors

Q Dou, HS Park - Energy & Environmental Materials, 2020 - Wiley Online Library
Supercapacitors based on carbon materials have advantages such as high power density,
fast charging/discharging capability, and long lifetime stability, playing a vital role in the field …

Rational design on materials for developing next generation lithium-ion secondary battery

AM Divakaran, M Minakshi, PA Bahri, S Paul… - Progress in Solid State …, 2021 - Elsevier
Lithium-ion batteries (LIBs) gained global attention as the most promising energy storing
technology for the mobile and stationary applications due to its high energy density, low self …

[HTML][HTML] Current state of high voltage olivine structured LiMPO4 cathode materials for energy storage applications: A review

N Tolganbek, Y Yerkinbekova, S Kalybekkyzy… - Journal of Alloys and …, 2021 - Elsevier
Continuous evolution of electrode materials still has not correspond today's energy storage
system necessity and limits their application range. Numerous approaches are proposed to …

Enabling Argyrodite Sulfides as Superb Solid‐State Electrolyte with Remarkable Interfacial Stability Against Electrodes

H Xu, G Cao, Y Shen, Y Yu, J Hu… - Energy & …, 2022 - Wiley Online Library
While argyrodite sulfides are getting more and more attention as highly promising solid‐
state electrolytes (SSEs) for solid batteries, they also suffer from the typical sulfide setbacks …

Boosting the optimization of lithium metal batteries by molecular dynamics simulations: A perspective

Y Sun, T Yang, H Ji, J Zhou, Z Wang… - Advanced Energy …, 2020 - Wiley Online Library
The Li metal battery is attracting more and more attention in the field of electric vehicles
because of its high theoretical capacity and low electrochemical potential. But its inherent …

Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer

A Delgado, PAM Casares, R Dos Reis, MS Zini… - Physical Review A, 2022 - APS
There is a pressing need to develop new rechargeable battery technologies that can offer
higher energy storage, faster charging, and lower costs. Despite the success of existing …

Computational insights into ionic conductivity of transition metal electrode materials for metal-ion batteries-A review

DA Aksyonov, AO Boev, SS Fedotov, AM Abakumov - Solid State Ionics, 2023 - Elsevier
Charge/discharge rates and low-temperature performance of metal-ion batteries are strongly
affected by the ionic conductivity of transition metal intercalation materials used in …