Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

This review addresses concepts, approaches, tools, and outcomes of multiscale modeling
used to design and optimize the current and next generation rechargeable battery cells …

The development of next-generation polymer-based electrolytes for energy storage
applications would greatly benefit from a deeper understanding of transport phenomena in …

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 …

Molecular dynamics simulations with generic bead–spring models have been instrumental
in revealing the molecular-scale behavior that underlies structure–property relationships of …

In this work, we use computer simulations to demonstrate that there may be limits to which
polymer polarity alone can be used to influence the ionic conductivity of salt-doped polymer …

Nonaqueous polyelectrolyte solutions have been recently proposed as high Li+
transference number electrolytes for lithium ion batteries. However, the atomistic …

Correlated anion and cation motion can significantly reduce the overall ion conductivity in
electrolytes versus the ideal conductivity calculated based on the diffusion constants alone …

Polymeric ionic liquids (PILs) are an emerging class of materials that combine the attractive
properties of ionic liquids with the sequence complexity and mechanical characteristics of …

A systematic description of microscopic mechanisms is necessary to understand mass
transport in solid and liquid electrolytes. From Molecular Dynamics (MD) simulations …