Molecular dynamics simulations of ionic liquids and electrolytes using polarizable force fields
Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …
molecular simulations to provide fundamental insight into structural and transport properties …
Boosting the optimization of lithium metal batteries by molecular dynamics simulations: A perspective
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 …
because of its high theoretical capacity and low electrochemical potential. But its inherent …
Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries
Two major challenges hinder the advance of aqueous zinc metal batteries for sustainable
stationary storage:(1) achieving predominant Zn-ion (de) intercalation at the oxide cathode …
stationary storage:(1) achieving predominant Zn-ion (de) intercalation at the oxide cathode …
Rational design of fluorinated electrolytes for low temperature lithium‐ion batteries
Nonaqueous carbonate electrolytes are commonly used in commercial lithium‐ion battery
(LIB). However, the sluggish Li+ diffusivity and high interfacial charge transfer resistance at …
(LIB). However, the sluggish Li+ diffusivity and high interfacial charge transfer resistance at …
The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation
Fluoroethylene carbonate (FEC) has been proposed as an effective electrolyte additive that
enhances the stability and elasticity of the solid electrolyte interphase (SEI) of emerging Si …
enhances the stability and elasticity of the solid electrolyte interphase (SEI) of emerging Si …
Switching of redox levels leads to high reductive stability in water-in-salt electrolytes
Developing nonflammable electrolytes with wide electrochemical windows is of great
importance for energy storage devices. Water-in-salt electrolytes (WiSE) have attracted great …
importance for energy storage devices. Water-in-salt electrolytes (WiSE) have attracted great …
Understanding the role of SEI layer in low-temperature performance of lithium-ion batteries
Low-temperature electrolytes (LTEs) have been considered as one of the most challenging
aspects for the wide adoption of lithium-ion batteries (LIBs) since the SOA electrolytes …
aspects for the wide adoption of lithium-ion batteries (LIBs) since the SOA electrolytes …
High-dimensional neural network potential for liquid electrolyte simulations
Liquid electrolytes are one of the most important components of Li-ion batteries, which are a
critical technology of the modern world. However, we still lack the computational tools …
critical technology of the modern world. However, we still lack the computational tools …
The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries
Despite the extensive employment of binary/ternary mixed-carbonate electrolytes (MCEs) for
Li-ion batteries, the role of each ingredient with regards to the solvation structure, transport …
Li-ion batteries, the role of each ingredient with regards to the solvation structure, transport …
Understanding ionic diffusion through SEI components for lithium-ion and sodium-ion batteries: Insights from first-principles calculations
The insufficient understanding of the physical and chemical phenomena taking place at the
electrode–electrolyte interface is the main roadblock for improvement of current battery …
electrode–electrolyte interface is the main roadblock for improvement of current battery …