Ion-containing polymers are soft materials composed of polymeric chains and mobile ions.
Over the past several decades they have been the focus of considerable research and …

Recent experiments have demonstrated that polymeric ionic liquids that share the same
cation and anion but possess different architectures can exhibit markedly different …

Basic issues of molecular modelling of ionic liquids with fixed-charge force fields are
validated from extensive free energy calculations, component-specific force-field refitting …

Ionic liquids (ILs) are a class of liquid salts with distinct properties such as high ionic
conductivity, low volatility, and a broad electrochemical window, making them appealing for …

Charge scaling as an effective solution to the experiment–computation disagreement in
molecular modelling of ionic liquids (ILs) could bring the computational results close to the …

Molecular simulation as a complementing tool to experimental measurements has grown to
be an instrument with predictive power for ionic liquids (ILs) derivatives. The combination of …

Recently, significant interest has arisen on the impact of dynamical ion correlations on the
conductivity and transport properties of polymeric electrolyte materials. It has been …

The structure and morphology of ionic aggregates in ionomer melts significantly influence
their ion transport properties. Understanding the underlying mechanisms and relevant time …

We used equilibrium and non-equilibrium atomistic simulations to probe the influence of
anion chemistry on the true conductivity, dynamical correlations, and ion transport …

Polymer electrolytes are of interest for applications in energy storage. Molecular simulations
of ion transport in polymer electrolytes have been widely used to study the conductivity in …