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 …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

Block copolymer electrolytes (BCE) such as polystyrene-block-poly (ethylene oxide)(SEO)
blended with lithium bis (trifluoromethanesulfonyl) imide (LiTFSI) and composed of …

Molecular dynamics simulations play an increasingly important role in the rational design of
(nano)-materials and in the study of biomacromolecules. However, generating input files …

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 …

Motivated by the deficiencies of the previous MARTINI models of poly (ethylene
oxide)(PEO), we present a new model featuring a high degree of transferability. The model …

This work aims to develop a detailed mechanistic understanding of the role of a graft
polymer architecture on lithium ion (Li+) transport in poly (ethylene oxide)-based polymer …

Nanostructure-forming polymers have tremendous potential to enhance the performance
and safety of lithium-ion batteries (LiBs) as a result of their ability to simultaneously optimize …

The phase behavior of ion-containing block copolymers is studied using a field-theoretic
model consisting of fully mobile ions immersed in a heterogeneous dielectric medium. Two …

Emerging solid polymer electrolyte (SPE) designs for efficient Li-ion (Li+) conduction have
relied on polarity and mobility contrast to improve conductivity. To further develop this …